file_name stringlengths 11 11 | content stringlengths 1.16k 56.6M |
|---|---|
1100993.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-14 17:31:13 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277831 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/09/1100993.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100993
loop_
_publ_author_name
'Kazuo Eda'
'Yuichi Iriki'
_journal_name_full 'Chemistry Letters'
_chemical_formula_moiety 'Mo36 O126, 4(C5 N2), 20(O)'
_chemical_formula_sum 'C20 Mo36 N8 O138'
_chemical_formula_weight 6014.12
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_symmetry_cell_setting triclinic
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_cell_angle_alpha 98.403(4)
_cell_angle_beta 104.677(3)
_cell_angle_gamma 106.473(3)
_cell_formula_units_Z 1
_cell_length_a 14.821(3)
_cell_length_b 14.969(3)
_cell_length_c 17.694(4)
_cell_measurement_reflns_used 6917
_cell_measurement_temperature 193(2)
_cell_measurement_theta_max 27.255
_cell_measurement_theta_min 2.425
_cell_volume 3539.6(13)
_diffrn_ambient_temperature 193(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type 'CCD area detector'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0283
_diffrn_reflns_av_sigmaI/netI 0.0523
_diffrn_reflns_limit_h_max 18
_diffrn_reflns_limit_h_min -19
_diffrn_reflns_limit_k_max 19
_diffrn_reflns_limit_k_min -9
_diffrn_reflns_limit_l_max 22
_diffrn_reflns_limit_l_min -22
_diffrn_reflns_number 18502
_diffrn_reflns_theta_max 27.25
_diffrn_reflns_theta_min 1.22
_diffrn_standards_decay_% ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_number ?
_exptl_absorpt_coefficient_mu 3.189
_exptl_absorpt_correction_T_max 0.7410
_exptl_absorpt_correction_T_min 0.1014
_exptl_absorpt_correction_type empirical
_exptl_absorpt_process_details 'program SADABS ver. 2.03(Sheldrick)'
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 2.821
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description ?
_exptl_crystal_F_000 2792
_exptl_crystal_size_max 0.34
_exptl_crystal_size_mid 0.22
_exptl_crystal_size_min 0.10
_refine_ls_extinction_coef ?
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.108
_refine_ls_hydrogen_treatment undef
_refine_ls_matrix_type full
_refine_ls_number_parameters 928
_refine_ls_number_reflns 13165
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.108
_refine_ls_R_factor_all 0.0782
_refine_ls_R_factor_gt 0.0644
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0594P)^2^+119.7690P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1567
_refine_ls_wR_factor_ref 0.1691
_reflns_number_gt 11024
_reflns_number_total 13165
_reflns_threshold_expression >2sigma(I)
_cod_duplicate_entry 8000015
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_database_code 1100993
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo11 Mo 0.24778(7) 0.12424(7) 0.07135(6) 0.0190(2) Uani 1 1 d . . .
Mo12 Mo 0.47451(7) 0.14379(7) 0.26038(6) 0.0172(2) Uani 1 1 d . . .
Mo13 Mo 0.38134(7) 0.17521(7) 0.44450(6) 0.0170(2) Uani 1 1 d . . .
Mo14 Mo 0.09275(7) 0.10090(8) 0.36602(6) 0.0179(2) Uani 1 1 d . . .
Mo15 Mo 0.02547(8) 0.12177(9) 0.14783(6) 0.0247(2) Uani 1 1 d . . .
Mo16 Mo 0.24370(7) 0.11103(7) 0.25473(6) 0.0153(2) Uani 1 1 d . . .
Mo17 Mo 0.00012(8) 0.14434(9) -0.06021(7) 0.0299(3) Uani 1 1 d . . .
Mo18 Mo 0.64822(7) 0.21323(8) 0.47880(6) 0.0225(2) Uani 1 1 d . . .
Mo21 Mo 0.36959(7) 0.32085(7) 0.04004(6) 0.0179(2) Uani 1 1 d . . .
Mo22 Mo 0.60765(7) 0.33615(7) 0.22503(6) 0.0165(2) Uani 1 1 d . . .
Mo23 Mo 0.66938(7) 0.57886(8) 0.36858(6) 0.0193(2) Uani 1 1 d . . .
Mo24 Mo 0.53033(7) 0.73132(8) 0.26004(6) 0.0190(2) Uani 1 1 d . . .
Mo25 Mo 0.30090(7) 0.54650(8) 0.10629(6) 0.0221(2) Uani 1 1 d . . .
Mo26 Mo 0.51504(7) 0.50700(7) 0.18405(6) 0.0161(2) Uani 1 1 d . . .
Mo27 Mo 0.11936(8) 0.35697(9) -0.07312(7) 0.0268(3) Uani 1 1 d . . .
Mo28 Mo 0.79058(7) 0.40966(8) 0.44171(6) 0.0210(2) Uani 1 1 d . . .
Mo31 Mo 0.37475(7) 0.32217(7) 0.23393(5) 0.0145(2) Uani 1 1 d . . .
Mo41 Mo 0.77481(7) 0.86050(8) 0.41627(6) 0.0210(2) Uani 1 1 d . . .
O101 O 0.3437(6) 0.1566(6) 0.1940(5) 0.0183(17) Uani 1 1 d . . .
O201 O 0.4819(6) 0.3618(6) 0.1561(4) 0.0177(16) Uani 1 1 d . . .
O102 O 0.3839(6) 0.1420(6) 0.3276(5) 0.0174(16) Uani 1 1 d . . .
O202 O 0.6136(6) 0.4691(6) 0.2655(5) 0.0192(17) Uani 1 1 d . . .
O103 O 0.2423(5) 0.1286(6) 0.3667(4) 0.0177(17) Uani 1 1 d . . .
O203 O 0.5820(6) 0.6142(6) 0.2786(5) 0.0201(17) Uani 1 1 d . . .
O104 O 0.1089(6) 0.1101(6) 0.2577(5) 0.0223(18) Uani 1 1 d . . .
O204 O 0.4489(6) 0.6095(6) 0.1711(5) 0.0182(17) Uani 1 1 d . . .
O105 O 0.1697(5) 0.1208(6) 0.1472(5) 0.0180(17) Uani 1 1 d . . .
O205 O 0.3863(6) 0.4517(6) 0.0962(5) 0.0208(17) Uani 1 1 d . . .
O106 O 0.1540(7) 0.1309(7) -0.0046(5) 0.028(2) Uani 1 1 d . . .
O206 O 0.2610(6) 0.3110(6) -0.0288(5) 0.0230(18) Uani 1 1 d . . .
O107 O -0.0104(7) 0.1040(7) 0.0373(6) 0.034(2) Uani 1 1 d . . .
O207 O 0.1980(7) 0.4590(7) 0.0210(6) 0.033(2) Uani 1 1 d . . .
O108 O 0.5720(6) 0.1662(6) 0.3485(5) 0.0245(19) Uani 1 1 d . . .
O208 O 0.6991(6) 0.3480(6) 0.3135(5) 0.0217(18) Uani 1 1 d . . .
O109 O 0.5100(6) 0.1771(7) 0.4769(5) 0.0255(19) Uani 1 1 d . . .
O209 O 0.7595(6) 0.5199(6) 0.4094(5) 0.0263(19) Uani 1 1 d . . .
O111 O 0.2485(7) 0.0121(6) 0.0485(5) 0.029(2) Uani 1 1 d . . .
O211 O 0.4565(7) 0.3447(7) -0.0094(5) 0.027(2) Uani 1 1 d . . .
O012 O 0.2929(6) 0.2868(6) 0.1288(5) 0.0193(17) Uani 1 1 d . . .
O013 O 0.3578(6) 0.1913(6) 0.0395(5) 0.0195(17) Uani 1 1 d . . .
O121 O 0.4433(7) 0.0253(7) 0.2186(6) 0.031(2) Uani 1 1 d . . .
O221 O 0.6671(7) 0.3501(7) 0.1553(5) 0.027(2) Uani 1 1 d . . .
O022 O 0.4919(5) 0.3038(6) 0.2895(4) 0.0154(16) Uani 1 1 d . . .
O023 O 0.5428(6) 0.2006(6) 0.1918(5) 0.0195(17) Uani 1 1 d . . .
O131 O 0.3507(7) 0.0113(6) 0.4175(6) 0.028(2) Uani 1 1 d . . .
O231 O 0.7841(7) 0.6285(7) 0.2954(6) 0.033(2) Uani 1 1 d . . .
O132 O 0.3970(7) 0.2931(7) 0.4530(5) 0.029(2) Uani 1 1 d . . .
O232 O 0.5818(7) 0.5354(7) 0.4122(5) 0.032(2) Uani 1 1 d . . .
O133 O 0.3346(6) 0.1484(7) 0.5231(5) 0.0247(19) Uani 1 1 d . . .
O233 O 0.7246(7) 0.6981(6) 0.4195(5) 0.0262(19) Uani 1 1 d . . .
O141 O 0.0512(7) -0.0204(6) 0.3493(6) 0.030(2) Uani 1 1 d . . .
O241 O 0.6281(7) 0.7398(7) 0.1749(6) 0.034(2) Uani 1 1 d . . .
O142 O 0.1681(7) 0.2791(7) 0.3933(6) 0.034(2) Uani 1 1 d . . .
O242 O 0.4655(7) 0.7128(7) 0.3263(5) 0.030(2) Uani 1 1 d . . .
O143 O -0.0116(7) 0.1316(9) 0.3505(6) 0.038(3) Uani 1 1 d . . .
O243 O 0.4791(7) 0.8010(7) 0.2077(6) 0.032(2) Uani 1 1 d . . .
O144 O 0.1449(6) 0.1344(7) 0.4788(5) 0.0259(19) Uani 1 1 d . . .
O244 O 0.6547(6) 0.8157(6) 0.3271(5) 0.0232(18) Uani 1 1 d . . .
O251 O 0.3536(7) 0.5742(7) -0.0034(6) 0.031(2) Uani 1 1 d . . .
O152 O 0.0642(9) 0.2423(8) 0.1758(6) 0.042(3) Uani 1 1 d . . .
O252 O 0.2640(7) 0.5158(9) 0.1839(7) 0.046(3) Uani 1 1 d . . .
O153 O -0.0828(8) 0.0859(11) 0.1664(7) 0.058(4) Uani 1 1 d . . .
O253 O 0.2813(7) 0.6537(7) 0.1058(6) 0.033(2) Uani 1 1 d . . .
O161 O 0.2242(6) -0.0074(6) 0.2302(5) 0.0231(18) Uani 1 1 d . . .
O261 O 0.5878(6) 0.5321(6) 0.1263(5) 0.0227(18) Uani 1 1 d . . .
O162 O 0.2910(6) 0.2785(6) 0.2842(5) 0.0208(18) Uani 1 1 d . . .
O262 O 0.4107(6) 0.4479(6) 0.2580(5) 0.0177(16) Uani 1 1 d . . .
O171 O -0.0185(7) 0.0345(7) -0.1207(6) 0.036(2) Uani 1 1 d . . .
O271 O 0.1770(7) 0.3961(7) -0.1402(6) 0.035(2) Uani 1 1 d . . .
O072 O 0.0753(7) 0.2827(7) 0.0184(5) 0.034(2) Uani 1 1 d . . .
O173 O -0.1105(7) 0.1632(8) -0.0891(6) 0.043(3) Uani 1 1 d . . .
O273 O 0.0154(7) 0.3885(9) -0.0945(6) 0.042(3) Uani 1 1 d . . .
O074 O 0.0665(7) 0.2218(7) -0.1227(5) 0.035(2) Uani 1 1 d . . .
O181 O 0.6690(7) 0.1074(7) 0.4801(6) 0.036(2) Uani 1 1 d . . .
O281 O 0.9012(6) 0.4242(7) 0.4256(6) 0.031(2) Uani 1 1 d . . .
O082 O 0.6204(6) 0.3565(6) 0.4471(5) 0.0219(18) Uani 1 1 d . . .
O183 O 0.6930(7) 0.2749(8) 0.5754(6) 0.036(2) Uani 1 1 d . . .
O283 O 0.8202(7) 0.4572(7) 0.5415(6) 0.032(2) Uani 1 1 d . . .
O084 O 0.7546(6) 0.2766(6) 0.4419(5) 0.0236(18) Uani 1 1 d . . .
O411 O 0.8506(7) 0.8300(8) 0.3659(6) 0.037(2) Uani 1 1 d . . .
O413 O 0.8022(7) 0.9788(7) 0.4219(6) 0.036(2) Uani 1 1 d . . .
N100 N 1.1897(9) 0.4406(10) 0.3072(7) 0.038(3) Uani 1 1 d . . .
C101 C 1.0996(13) 0.4586(15) 0.2549(12) 0.053(5) Uani 1 1 d . . .
C102 C 1.0106(14) 0.4223(18) 0.2840(13) 0.071(6) Uani 1 1 d . . .
C103 C 0.9172(15) 0.426(2) 0.2180(16) 0.091(9) Uani 1 1 d . . .
C104 C 0.8827(19) 0.333(3) 0.1487(15) 0.097(9) Uani 1 1 d . . .
C105 C 0.857(5) 0.348(6) 0.077(3) 0.29(4) Uani 1 1 d . . .
N106 N 0.905(2) 0.354(3) 0.0266(18) 0.164(16) Uani 1 1 d . . .
N200 N 0.7131(11) 0.1781(11) 0.7881(9) 0.049(4) Uani 1 1 d . . .
C201 C 0.7822(15) 0.2526(12) 0.7639(10) 0.050(4) Uani 1 1 d . . .
C202 C 0.8395(14) 0.2106(13) 0.7208(10) 0.050(4) Uani 1 1 d . . .
C203 C 0.9075(12) 0.2913(12) 0.6935(10) 0.043(4) Uani 1 1 d . . .
C204 C 0.9677(12) 0.2551(13) 0.6472(13) 0.053(5) Uani 1 1 d . . .
C205 C 0.9051(11) 0.1836(11) 0.5682(9) 0.038(4) Uani 1 1 d . . .
N206 N 0.9636(10) 0.1513(11) 0.5240(9) 0.049(3) Uani 1 1 d . . .
O01W O 0.4001(8) 0.5668(9) 0.4178(7) 0.046(3) Uani 1 1 d . . .
O02W O 0.1780(10) 0.1578(13) 0.7934(8) 0.085(6) Uani 1 1 d . . .
O03W O 0.9435(8) 0.6633(8) 0.5126(7) 0.046(3) Uani 1 1 d . . .
O04W O 0.4668(11) 0.9234(9) 0.3658(8) 0.061(4) Uani 1 1 d . . .
O05W O 0.7982(18) 0.1681(19) 0.3095(17) 0.059(7) Uani 0.50 1 d P . .
O06W O 0.627(2) 0.9954(19) 0.317(2) 0.088(12) Uani 0.50 1 d P . .
O07W O 0.733(5) 0.990(3) 0.195(5) 0.25(5) Uani 0.50 1 d P . .
O08W O 0.288(7) 0.839(3) 0.047(5) 0.28(5) Uani 0.50 1 d P . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mo11 0.0176(5) 0.0214(5) 0.0123(5) 0.0058(4) 0.0008(4) 0.0005(4)
Mo12 0.0150(5) 0.0217(5) 0.0157(5) 0.0068(4) 0.0021(4) 0.0084(4)
Mo13 0.0130(4) 0.0231(5) 0.0133(5) 0.0057(4) 0.0007(4) 0.0060(4)
Mo14 0.0148(5) 0.0247(5) 0.0133(5) 0.0070(4) 0.0013(4) 0.0063(4)
Mo15 0.0172(5) 0.0391(7) 0.0172(5) 0.0133(5) 0.0002(4) 0.0097(5)
Mo16 0.0135(4) 0.0192(5) 0.0119(4) 0.0068(4) 0.0004(4) 0.0052(4)
Mo17 0.0219(5) 0.0349(7) 0.0166(5) 0.0133(5) -0.0058(4) -0.0079(5)
Mo18 0.0145(5) 0.0334(6) 0.0215(5) 0.0155(5) 0.0016(4) 0.0098(4)
Mo21 0.0164(5) 0.0212(5) 0.0110(4) 0.0061(4) -0.0002(4) 0.0013(4)
Mo22 0.0136(4) 0.0214(5) 0.0144(5) 0.0056(4) 0.0019(4) 0.0071(4)
Mo23 0.0173(5) 0.0233(5) 0.0141(5) 0.0046(4) -0.0017(4) 0.0077(4)
Mo24 0.0166(5) 0.0229(5) 0.0165(5) 0.0055(4) 0.0016(4) 0.0079(4)
Mo25 0.0153(5) 0.0301(6) 0.0194(5) 0.0078(4) 0.0004(4) 0.0090(4)
Mo26 0.0126(4) 0.0200(5) 0.0128(4) 0.0051(4) -0.0010(4) 0.0048(4)
Mo27 0.0177(5) 0.0342(6) 0.0203(5) 0.0144(5) -0.0029(4) 0.0005(5)
Mo28 0.0147(5) 0.0272(6) 0.0189(5) 0.0084(4) -0.0011(4) 0.0080(4)
Mo31 0.0117(4) 0.0188(5) 0.0116(4) 0.0060(4) -0.0001(3) 0.0052(4)
Mo41 0.0169(5) 0.0284(6) 0.0141(5) 0.0073(4) 0.0019(4) 0.0038(4)
O101 0.019(4) 0.019(4) 0.013(4) 0.004(3) 0.003(3) 0.001(3)
O201 0.016(4) 0.022(4) 0.011(4) 0.005(3) -0.004(3) 0.008(3)
O102 0.016(4) 0.024(4) 0.015(4) 0.013(3) 0.001(3) 0.009(3)
O202 0.015(4) 0.024(4) 0.014(4) 0.004(3) -0.003(3) 0.006(3)
O103 0.011(4) 0.026(4) 0.013(4) 0.005(3) -0.004(3) 0.007(3)
O203 0.025(4) 0.021(4) 0.014(4) 0.005(3) 0.001(3) 0.013(4)
O104 0.015(4) 0.035(5) 0.014(4) 0.004(4) -0.003(3) 0.010(4)
O204 0.017(4) 0.016(4) 0.018(4) -0.002(3) -0.003(3) 0.012(3)
O105 0.010(4) 0.026(4) 0.013(4) 0.005(3) 0.000(3) 0.002(3)
O205 0.018(4) 0.027(5) 0.017(4) 0.009(3) 0.001(3) 0.010(4)
O106 0.026(5) 0.036(5) 0.015(4) 0.014(4) 0.003(4) 0.000(4)
O206 0.018(4) 0.024(5) 0.016(4) 0.007(3) -0.001(3) -0.005(3)
O107 0.023(5) 0.044(6) 0.025(5) 0.012(4) 0.001(4) 0.000(4)
O207 0.022(5) 0.033(5) 0.036(5) 0.012(4) 0.003(4) 0.001(4)
O108 0.021(4) 0.032(5) 0.022(4) 0.010(4) 0.002(3) 0.014(4)
O208 0.018(4) 0.024(4) 0.019(4) 0.011(3) -0.002(3) 0.005(3)
O109 0.022(4) 0.036(5) 0.017(4) 0.012(4) 0.001(3) 0.011(4)
O209 0.022(4) 0.029(5) 0.020(4) 0.004(4) -0.005(3) 0.008(4)
O111 0.036(5) 0.023(5) 0.027(5) 0.004(4) 0.012(4) 0.009(4)
O211 0.028(5) 0.033(5) 0.016(4) 0.008(4) 0.007(4) 0.003(4)
O012 0.016(4) 0.026(5) 0.014(4) 0.010(3) -0.001(3) 0.007(3)
O013 0.019(4) 0.024(4) 0.015(4) 0.006(3) 0.006(3) 0.005(3)
O121 0.027(5) 0.032(5) 0.036(5) 0.013(4) 0.010(4) 0.012(4)
O221 0.028(5) 0.040(5) 0.018(4) 0.010(4) 0.007(4) 0.016(4)
O022 0.013(4) 0.018(4) 0.010(4) 0.004(3) -0.003(3) 0.003(3)
O023 0.017(4) 0.027(5) 0.015(4) 0.003(3) 0.004(3) 0.009(3)
O131 0.035(5) 0.021(5) 0.035(5) 0.020(4) 0.014(4) 0.010(4)
O231 0.027(5) 0.037(6) 0.026(5) 0.002(4) 0.006(4) 0.004(4)
O132 0.029(5) 0.029(5) 0.018(4) -0.001(4) -0.005(4) 0.006(4)
O232 0.038(5) 0.035(5) 0.018(4) 0.004(4) -0.001(4) 0.016(4)
O133 0.012(4) 0.044(6) 0.015(4) 0.004(4) -0.001(3) 0.011(4)
O233 0.027(5) 0.028(5) 0.017(4) 0.005(4) -0.003(4) 0.010(4)
O141 0.029(5) 0.022(5) 0.030(5) 0.010(4) 0.007(4) -0.003(4)
O241 0.032(5) 0.044(6) 0.022(5) 0.002(4) 0.008(4) 0.009(5)
O142 0.038(6) 0.035(6) 0.031(5) 0.006(4) 0.012(4) 0.016(5)
O242 0.034(5) 0.034(5) 0.021(5) 0.003(4) 0.007(4) 0.009(4)
O143 0.020(5) 0.078(8) 0.022(5) 0.020(5) 0.003(4) 0.024(5)
O243 0.028(5) 0.042(6) 0.028(5) 0.014(4) 0.003(4) 0.017(4)
O144 0.016(4) 0.032(5) 0.024(5) 0.007(4) 0.001(3) 0.005(4)
O244 0.023(4) 0.028(5) 0.022(4) 0.014(4) 0.007(4) 0.011(4)
O251 0.030(5) 0.034(5) 0.029(5) 0.012(4) 0.008(4) 0.008(4)
O152 0.059(7) 0.042(6) 0.030(5) 0.005(5) 0.000(5) 0.036(6)
O252 0.024(5) 0.077(8) 0.047(7) 0.034(6) 0.013(5) 0.022(5)
O153 0.027(6) 0.116(12) 0.039(6) 0.047(7) 0.005(5) 0.026(7)
O253 0.030(5) 0.033(5) 0.031(5) 0.000(4) 0.000(4) 0.015(4)
O161 0.022(4) 0.021(4) 0.023(4) 0.003(3) 0.001(3) 0.010(4)
O261 0.026(4) 0.025(5) 0.015(4) 0.008(3) 0.004(3) 0.006(4)
O162 0.018(4) 0.028(5) 0.014(4) 0.005(3) -0.001(3) 0.010(4)
O262 0.014(4) 0.020(4) 0.019(4) 0.005(3) 0.003(3) 0.007(3)
O171 0.030(5) 0.039(6) 0.023(5) 0.012(4) -0.006(4) -0.003(4)
O271 0.030(5) 0.038(6) 0.032(5) 0.017(4) 0.004(4) 0.004(4)
O072 0.029(5) 0.031(5) 0.022(5) 0.007(4) -0.007(4) -0.007(4)
O173 0.026(5) 0.061(7) 0.027(5) 0.032(5) -0.008(4) -0.005(5)
O273 0.017(5) 0.072(8) 0.035(6) 0.030(5) -0.004(4) 0.013(5)
O074 0.024(5) 0.045(6) 0.019(5) 0.011(4) -0.008(4) -0.003(4)
O181 0.026(5) 0.043(6) 0.046(6) 0.024(5) 0.008(4) 0.018(4)
O281 0.015(4) 0.038(5) 0.036(5) 0.014(4) 0.003(4) 0.005(4)
O082 0.019(4) 0.024(5) 0.022(4) 0.010(4) 0.001(3) 0.010(4)
O183 0.022(5) 0.059(7) 0.031(5) 0.016(5) 0.006(4) 0.017(5)
O283 0.023(5) 0.039(6) 0.029(5) 0.012(4) -0.001(4) 0.011(4)
O084 0.019(4) 0.029(5) 0.026(5) 0.015(4) 0.007(4) 0.011(4)
O411 0.025(5) 0.059(7) 0.022(5) 0.019(5) 0.006(4) 0.005(5)
O413 0.030(5) 0.031(5) 0.036(5) 0.014(4) 0.002(4) -0.001(4)
N100 0.040(7) 0.045(8) 0.030(6) 0.010(6) 0.018(5) 0.012(6)
C101 0.037(9) 0.068(12) 0.056(11) 0.015(9) 0.015(8) 0.018(9)
C102 0.035(10) 0.096(17) 0.065(13) 0.001(12) 0.017(9) 0.004(10)
C103 0.040(11) 0.12(2) 0.082(17) -0.021(15) -0.009(11) 0.035(13)
C104 0.067(15) 0.17(3) 0.064(15) 0.017(17) 0.015(12) 0.059(18)
C105 0.45(9) 0.55(11) 0.17(4) 0.28(6) 0.22(6) 0.44(9)
N106 0.14(3) 0.32(5) 0.12(2) 0.14(3) 0.07(2) 0.15(3)
N200 0.046(8) 0.048(9) 0.057(9) 0.003(7) 0.014(7) 0.026(7)
C201 0.076(13) 0.031(8) 0.039(9) 0.006(7) 0.005(8) 0.026(9)
C202 0.058(11) 0.044(10) 0.043(9) 0.020(8) 0.018(8) 0.006(8)
C203 0.035(8) 0.044(9) 0.045(9) 0.010(7) 0.003(7) 0.014(7)
C204 0.036(9) 0.047(10) 0.083(14) 0.007(9) 0.025(9) 0.019(8)
C205 0.027(7) 0.042(9) 0.036(8) 0.017(7) -0.007(6) 0.006(6)
N206 0.040(8) 0.049(9) 0.045(8) 0.001(7) 0.005(6) 0.010(7)
O01W 0.035(6) 0.060(7) 0.041(6) 0.001(5) 0.015(5) 0.015(5)
O02W 0.039(7) 0.133(15) 0.050(8) -0.009(9) 0.018(6) -0.007(8)
O03W 0.037(6) 0.039(6) 0.050(7) 0.004(5) -0.002(5) 0.010(5)
O04W 0.108(11) 0.049(7) 0.077(9) 0.042(7) 0.058(8) 0.064(8)
O05W 0.049(14) 0.055(16) 0.077(18) -0.004(13) 0.019(13) 0.033(13)
O06W 0.046(15) 0.044(15) 0.15(3) 0.018(17) -0.028(17) 0.028(13)
O07W 0.30(7) 0.06(2) 0.59(13) 0.15(5) 0.38(9) 0.10(4)
O08W 0.64(15) 0.08(3) 0.36(9) 0.12(5) 0.43(11) 0.20(6)
|
1100994.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-14 17:31:13 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277831 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/09/1100994.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100994
loop_
_publ_author_name
'Eda, Kazuo'
'Okazaki, Tadashi'
'Yamamura, Kimiaki'
'Hashimoto, Masao'
_publ_section_title
;
Three-dimensional supramolecular assembly having infinite two-dimensional
interlocking networks built up only from simple and non-rigid organic
molecules via hydrogen bonds. Crystal structures of \a,\w-diureidoalkanes
H~2~N(CO)NH--(CH~2~)n--NH(CO)NH~2~ with n=4 and 5
;
_journal_issue 1-3
_journal_name_full 'Journal of Molecular Structure'
_journal_page_first 93
_journal_page_last 97
_journal_paper_doi 10.1016/j.molstruc.2005.05.042
_journal_volume 752
_journal_year 2005
_chemical_formula_moiety 'C7 H16 N4 O2'
_chemical_formula_sum 'C7 H16 N4 O2'
_chemical_formula_weight 188.24
_chemical_melting_point 507
_chemical_name_common 1,5-diureidoalkane
_space_group_IT_number 56
_space_group_name_Hall '-P 2ab 2ac'
_space_group_name_H-M_alt 'P c c n'
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall '-P 2ab 2ac'
_symmetry_space_group_name_H-M 'P c c n'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 8.2002(14)
_cell_length_b 13.084(2)
_cell_length_c 9.2354(15)
_cell_measurement_reflns_used 2128
_cell_measurement_temperature 298(2)
_cell_measurement_theta_max 25.681
_cell_measurement_theta_min 2.931
_cell_volume 990.8(3)
_diffrn_ambient_temperature 298(2)
_diffrn_measurement_device_type 'CCD area detector'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0322
_diffrn_reflns_av_sigmaI/netI 0.0268
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_h_min -10
_diffrn_reflns_limit_k_max 16
_diffrn_reflns_limit_k_min -16
_diffrn_reflns_limit_l_max 7
_diffrn_reflns_limit_l_min -11
_diffrn_reflns_number 5028
_diffrn_reflns_theta_max 27.32
_diffrn_reflns_theta_min 2.93
_exptl_absorpt_coefficient_mu 0.094
_exptl_absorpt_correction_T_max 0.9888
_exptl_absorpt_correction_T_min 0.8544
_exptl_absorpt_correction_type empirical
_exptl_absorpt_process_details 'program SADABS ver. 2.03(Sheldrick)'
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 1.262
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description plate
_exptl_crystal_F_000 408
_exptl_crystal_size_max 0.40
_exptl_crystal_size_mid 0.25
_exptl_crystal_size_min 0.12
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.049
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 92
_refine_ls_number_reflns 1057
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.049
_refine_ls_R_factor_all 0.0524
_refine_ls_R_factor_gt 0.0393
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0616P)^2^+0.1776P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1057
_refine_ls_wR_factor_ref 0.1163
_reflns_number_gt 825
_reflns_number_total 1057
_reflns_threshold_expression >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_chemical_melting_point' value '507 K' was changed to '507' - the
value should be numeric and without a unit designator.
Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana
;
_cod_database_code 1100994
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.19276(12) 0.56628(9) 1.06976(10) 0.0519(4) Uani 1 1 d . . .
N2 N 0.35247(14) 0.61743(10) 0.88447(13) 0.0465(4) Uani 1 1 d . . .
C1U C 0.21616(15) 0.57441(10) 0.93714(14) 0.0377(4) Uani 1 1 d . . .
C2 C 0.61324(18) 0.70556(13) 0.88586(16) 0.0447(4) Uani 1 1 d . . .
C1 C 0.47868(18) 0.66017(14) 0.97581(16) 0.0475(4) Uani 1 1 d . . .
C3 C 0.7500 0.7500 0.9768(2) 0.0497(6) Uani 1 2 d S . .
N1 N 0.10910(17) 0.54028(12) 0.83910(14) 0.0522(4) Uani 1 1 d . . .
H1 H 0.017(2) 0.5124(13) 0.865(2) 0.055(5) Uiso 1 1 d . . .
H2 H 0.133(2) 0.5440(13) 0.746(2) 0.051(4) Uiso 1 1 d . . .
H22 H 0.658(2) 0.6539(16) 0.822(2) 0.070(6) Uiso 1 1 d . . .
H11 H 0.519(2) 0.6086(17) 1.040(2) 0.076(6) Uiso 1 1 d . . .
H3 H 0.361(2) 0.6244(13) 0.794(2) 0.056(5) Uiso 1 1 d . . .
H12 H 0.425(2) 0.7131(14) 1.040(2) 0.068(5) Uiso 1 1 d . . .
H21 H 0.564(2) 0.7569(17) 0.820(2) 0.075(5) Uiso 1 1 d . . .
H31 H 0.793(3) 0.6982(16) 1.038(2) 0.085(6) Uiso 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0435(6) 0.0861(8) 0.0263(6) 0.0007(5) 0.0013(4) -0.0185(5)
N2 0.0422(7) 0.0716(9) 0.0257(7) -0.0013(6) 0.0021(5) -0.0190(6)
C1U 0.0345(7) 0.0502(8) 0.0284(7) -0.0009(6) 0.0002(5) -0.0048(5)
C2 0.0418(8) 0.0564(9) 0.0358(8) -0.0005(7) 0.0014(6) -0.0140(7)
C1 0.0414(8) 0.0678(10) 0.0333(8) -0.0009(7) -0.0009(6) -0.0185(7)
C3 0.0454(11) 0.0678(14) 0.0360(11) 0.000 0.000 -0.0197(11)
N1 0.0417(7) 0.0869(10) 0.0282(7) -0.0008(6) -0.0003(5) -0.0226(7)
|
1100995.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/09/1100995.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100995
loop_
_publ_author_name
'Hashimoto, Masao'
'Tajima, Fukue'
'Eda, Kazuo'
'Yamamura, Kimiaki'
'Okazaki, Tadashi'
_publ_section_title
;
Exploration of plastic-like phases in alkylurea systems.
A thermal and X-ray study
;
_journal_issue 1-3
_journal_name_full 'Journal of Molecular Structure'
_journal_page_first 23
_journal_page_last 33
_journal_paper_doi 10.1016/j.molstruc.2004.08.008
_journal_volume 734
_journal_year 2005
_chemical_formula_moiety 'C6 H14 N2 O'
_chemical_formula_sum 'C6 H14 N2 O'
_chemical_formula_weight 130.19
_chemical_melting_point 375.2
_chemical_name_common n-pentylurea
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_cell_angle_alpha 90.00
_cell_angle_beta 110.861(3)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 13.026(3)
_cell_length_b 7.2083(16)
_cell_length_c 9.277(2)
_cell_measurement_reflns_used 1001
_cell_measurement_temperature 299(2)
_cell_measurement_theta_max 23.331
_cell_measurement_theta_min 2.350
_cell_volume 813.9(3)
_diffrn_ambient_temperature 299(2)
_diffrn_measurement_device_type 'CCD area detector'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0432
_diffrn_reflns_av_sigmaI/netI 0.0498
_diffrn_reflns_limit_h_max 16
_diffrn_reflns_limit_h_min -13
_diffrn_reflns_limit_k_max 6
_diffrn_reflns_limit_k_min -9
_diffrn_reflns_limit_l_max 11
_diffrn_reflns_limit_l_min -12
_diffrn_reflns_number 4561
_diffrn_reflns_theta_max 27.54
_diffrn_reflns_theta_min 3.28
_exptl_absorpt_coefficient_mu 0.073
_exptl_absorpt_correction_T_max 1.000000
_exptl_absorpt_correction_T_min -0.134149
_exptl_absorpt_correction_type empirical
_exptl_absorpt_process_details 'program SADABS ver. 2.03(Sheldrick)'
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 1.062
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 288
_exptl_crystal_size_max 0.39
_exptl_crystal_size_mid 0.18
_exptl_crystal_size_min 0.09
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 0.829
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 138
_refine_ls_number_reflns 1701
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 0.829
_refine_ls_R_factor_all 0.1071
_refine_ls_R_factor_gt 0.0490
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0690P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1089
_refine_ls_wR_factor_ref 0.1241
_reflns_number_gt 802
_reflns_number_total 1701
_reflns_threshold_expression >2sigma(I)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 1100995
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1U C 0.40788(14) 0.2285(2) 0.52627(18) 0.0563(5) Uani 1 1 d . . .
C1 C 0.3165(2) 0.5266(3) 0.4471(2) 0.0668(6) Uani 1 1 d . . .
C2 C 0.2524(2) 0.6650(3) 0.5010(2) 0.0722(6) Uani 1 1 d . . .
C3 C 0.2073(2) 0.8217(3) 0.3892(3) 0.0721(6) Uani 1 1 d . . .
C4 C 0.1415(3) 0.9614(4) 0.4398(3) 0.0964(8) Uani 1 1 d . . .
C5 C 0.0951(4) 1.1129(6) 0.3240(6) 0.1296(12) Uani 1 1 d . . .
H1 H 0.3517(15) 0.387(3) 0.635(2) 0.077(6) Uiso 1 1 d . . .
H2 H 0.4409(14) 0.125(2) 0.722(2) 0.071(6) Uiso 1 1 d . . .
H3 H 0.4845(16) 0.002(3) 0.628(2) 0.083(7) Uiso 1 1 d . . .
H1A H 0.2739(15) 0.478(2) 0.354(2) 0.078(6) Uiso 1 1 d . . .
H2A H 0.1905(18) 0.602(3) 0.510(2) 0.110(9) Uiso 1 1 d . . .
H3A H 0.1599(18) 0.776(3) 0.296(3) 0.095(7) Uiso 1 1 d . . .
H4A H 0.081(2) 0.890(3) 0.458(3) 0.127(10) Uiso 1 1 d . . .
H5A H 0.043(3) 1.075(5) 0.228(4) 0.185(17) Uiso 1 1 d . . .
H1B H 0.3759(17) 0.598(3) 0.426(2) 0.100(7) Uiso 1 1 d . . .
H2B H 0.3014(15) 0.706(3) 0.597(3) 0.096(7) Uiso 1 1 d . . .
H3B H 0.2685(16) 0.883(3) 0.374(2) 0.093(7) Uiso 1 1 d . . .
H4B H 0.1841(19) 1.018(3) 0.532(3) 0.115(9) Uiso 1 1 d . . .
H5B H 0.157(3) 1.178(4) 0.288(4) 0.166(13) Uiso 1 1 d . . .
H5C H 0.063(2) 1.206(4) 0.356(4) 0.144(13) Uiso 1 1 d . . .
N1 N 0.35841(14) 0.3779(2) 0.55606(17) 0.0657(5) Uani 1 1 d . . .
N2 N 0.44692(16) 0.1033(3) 0.63878(16) 0.0734(6) Uani 1 1 d . . .
O1 O 0.41747(10) 0.20669(16) 0.39824(12) 0.0688(5) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1U 0.0802(12) 0.0569(11) 0.0382(9) -0.0020(8) 0.0291(8) -0.0032(10)
C1 0.0925(15) 0.0672(13) 0.0468(10) 0.0014(10) 0.0323(10) 0.0054(12)
C2 0.0929(17) 0.0739(15) 0.0571(12) 0.0013(10) 0.0354(12) 0.0063(13)
C3 0.0804(15) 0.0715(15) 0.0645(13) 0.0020(11) 0.0260(12) 0.0021(13)
C4 0.102(2) 0.0850(19) 0.106(2) 0.0014(16) 0.0420(17) 0.0181(17)
C5 0.122(3) 0.094(2) 0.158(3) 0.018(2) 0.033(3) 0.032(2)
N1 0.1028(13) 0.0649(10) 0.0385(8) 0.0020(8) 0.0365(8) 0.0097(9)
N2 0.1178(15) 0.0750(12) 0.0386(9) 0.0071(8) 0.0417(9) 0.0213(11)
O1 0.1109(10) 0.0698(8) 0.0384(6) 0.0006(6) 0.0421(6) 0.0065(8)
|
1100996.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/09/1100996.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100996
loop_
_publ_author_name
'Hashimoto, Masao'
'Tajima, Fukue'
'Eda, Kazuo'
'Yamamura, Kimiaki'
'Okazaki, Tadashi'
_publ_section_title
;
Exploration of plastic-like phases in alkylurea systems.
A thermal and X-ray study
;
_journal_issue 1-3
_journal_name_full 'Journal of Molecular Structure'
_journal_page_first 23
_journal_page_last 33
_journal_paper_doi 10.1016/j.molstruc.2004.08.008
_journal_volume 734
_journal_year 2005
_chemical_formula_moiety 'C7 H16 N2 O'
_chemical_formula_sum 'C7 H16 N2 O'
_chemical_formula_weight 144.22
_chemical_melting_point 383.0
_chemical_name_common n-hexylurea
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_cell_angle_alpha 90.00
_cell_angle_beta 92.730(4)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 12.976(3)
_cell_length_b 7.4298(16)
_cell_length_c 9.287(2)
_cell_measurement_reflns_used 1509
_cell_measurement_temperature 297(2)
_cell_measurement_theta_max 24.889
_cell_measurement_theta_min 3.144
_cell_volume 894.4(3)
_diffrn_ambient_temperature 297(2)
_diffrn_measurement_device_type 'CCD area detector'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0353
_diffrn_reflns_av_sigmaI/netI 0.0364
_diffrn_reflns_limit_h_max 15
_diffrn_reflns_limit_h_min -15
_diffrn_reflns_limit_k_max 8
_diffrn_reflns_limit_k_min -9
_diffrn_reflns_limit_l_max 11
_diffrn_reflns_limit_l_min -11
_diffrn_reflns_number 4932
_diffrn_reflns_theta_max 27.31
_diffrn_reflns_theta_min 3.14
_exptl_absorpt_coefficient_mu 0.073
_exptl_absorpt_correction_T_max 1.000000
_exptl_absorpt_correction_T_min 0.717185
_exptl_absorpt_correction_type empirical
_exptl_absorpt_process_details 'program SADABS ver. 2.03(Sheldrick)'
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 1.071
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 320
_exptl_crystal_size_max 0.48
_exptl_crystal_size_mid 0.34
_exptl_crystal_size_min 0.20
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 0.897
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 155
_refine_ls_number_reflns 1805
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 0.897
_refine_ls_R_factor_all 0.0890
_refine_ls_R_factor_gt 0.0529
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0930P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1273
_refine_ls_wR_factor_ref 0.1424
_reflns_number_gt 1057
_reflns_number_total 1805
_reflns_threshold_expression >2sigma(I)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 1100996
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.07354(11) 0.20463(16) -0.05890(11) 0.0567(4) Uani 1 1 d . . .
N1 N 0.12788(13) 0.3760(2) 0.13020(16) 0.0529(5) Uani 1 1 d . . .
C1U C 0.08258(13) 0.2284(2) 0.07485(16) 0.0449(5) Uani 1 1 d . . .
C1 C 0.16700(18) 0.5188(2) 0.04178(19) 0.0518(5) Uani 1 1 d . . .
C2 C 0.2209(2) 0.6618(3) 0.1316(2) 0.0560(5) Uani 1 1 d . . .
N2 N 0.04771(15) 0.1072(2) 0.16671(17) 0.0593(5) Uani 1 1 d . . .
C3 C 0.26338(19) 0.8108(3) 0.0416(2) 0.0568(5) Uani 1 1 d . . .
C4 C 0.3234(2) 0.9528(3) 0.1265(2) 0.0641(6) Uani 1 1 d . . .
C5 C 0.3625(2) 1.1037(3) 0.0349(3) 0.0739(7) Uani 1 1 d . . .
C6 C 0.4238(3) 1.2439(5) 0.1176(6) 0.1119(12) Uani 1 1 d . . .
H1A H 0.1122(17) 0.572(3) -0.014(2) 0.073(6) Uiso 1 1 d . . .
H3B H 0.3087(17) 0.759(3) -0.027(3) 0.078(7) Uiso 1 1 d . . .
H3A H 0.2053(17) 0.866(3) -0.012(2) 0.068(6) Uiso 1 1 d . . .
H2B H 0.274(2) 0.612(3) 0.188(3) 0.090(8) Uiso 1 1 d . . .
H4B H 0.383(2) 0.895(3) 0.180(3) 0.101(8) Uiso 1 1 d . . .
H5A H 0.296(2) 1.162(3) -0.018(3) 0.093(8) Uiso 1 1 d . . .
H5B H 0.4083(19) 1.051(4) -0.034(3) 0.095(8) Uiso 1 1 d . . .
H1B H 0.2110(15) 0.463(2) -0.030(2) 0.065(6) Uiso 1 1 d . . .
H6C H 0.484(3) 1.179(4) 0.172(4) 0.129(12) Uiso 1 1 d . . .
H4A H 0.2801(18) 1.010(3) 0.195(3) 0.081(7) Uiso 1 1 d . . .
H6A H 0.385(2) 1.306(4) 0.184(4) 0.114(10) Uiso 1 1 d . . .
H6B H 0.449(3) 1.335(5) 0.061(4) 0.142(14) Uiso 1 1 d . . .
H2A H 0.1697(17) 0.710(3) 0.190(3) 0.075(6) Uiso 1 1 d . . .
H2 H 0.0514(16) 0.138(3) 0.258(3) 0.074(6) Uiso 1 1 d . . .
H3 H 0.0093(16) 0.009(3) 0.135(2) 0.063(6) Uiso 1 1 d . . .
H1 H 0.1338(18) 0.385(3) 0.216(3) 0.078(7) Uiso 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0945(10) 0.0576(8) 0.0182(6) -0.0008(5) 0.0044(5) -0.0078(7)
N1 0.0848(12) 0.0518(9) 0.0225(7) -0.0025(6) 0.0065(7) -0.0087(8)
C1U 0.0635(11) 0.0469(9) 0.0248(8) 0.0003(7) 0.0057(7) 0.0042(8)
C1 0.0742(13) 0.0489(10) 0.0326(9) -0.0003(8) 0.0045(9) -0.0024(10)
C2 0.0776(14) 0.0557(12) 0.0349(9) -0.0017(8) 0.0034(10) -0.0033(10)
N2 0.0961(13) 0.0599(10) 0.0223(8) 0.0000(7) 0.0090(8) -0.0177(9)
C3 0.0735(14) 0.0547(11) 0.0422(11) -0.0017(9) 0.0043(10) -0.0013(10)
C4 0.0744(15) 0.0622(13) 0.0554(12) -0.0058(11) 0.0008(11) -0.0031(11)
C5 0.0758(16) 0.0613(14) 0.0858(17) -0.0043(12) 0.0170(14) -0.0063(12)
C6 0.106(3) 0.076(2) 0.155(3) -0.030(2) 0.021(3) -0.0220(19)
|
1100997.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-14 17:31:13 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277831 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/09/1100997.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100997
loop_
_publ_author_name
'Kazuo Eda'
'Yuichi Iriki'
_journal_name_full 'Chemistry Letters'
_chemical_formula_moiety 'Mo36 O128, 4(C7 N2), 32(O)'
_chemical_formula_sum 'C28 Mo36 N8 O160'
_chemical_formula_weight 6462.20
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_symmetry_cell_setting triclinic
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_cell_angle_alpha 63.653(4)
_cell_angle_beta 67.259(4)
_cell_angle_gamma 80.343(4)
_cell_formula_units_Z 1
_cell_length_a 15.445(4)
_cell_length_b 17.210(4)
_cell_length_c 18.456(5)
_cell_measurement_reflns_used 7225
_cell_measurement_temperature 193(2)
_cell_measurement_theta_max 27.312
_cell_measurement_theta_min 2.220
_cell_volume 4054.3(17)
_diffrn_ambient_temperature 193(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type 'CCD area detector'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0319
_diffrn_reflns_av_sigmaI/netI 0.0610
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_h_min -19
_diffrn_reflns_limit_k_max 21
_diffrn_reflns_limit_k_min -21
_diffrn_reflns_limit_l_max 14
_diffrn_reflns_limit_l_min -23
_diffrn_reflns_number 22138
_diffrn_reflns_theta_max 27.38
_diffrn_reflns_theta_min 1.94
_diffrn_standards_decay_% ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_number ?
_exptl_absorpt_coefficient_mu 2.804
_exptl_absorpt_correction_T_max 0.8279
_exptl_absorpt_correction_T_min 0.3808
_exptl_absorpt_correction_type empirical
_exptl_absorpt_process_details 'program SADABS ver. 2.03(Sheldrick)'
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 2.647
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description ?
_exptl_crystal_F_000 3016
_exptl_crystal_size_max 0.22
_exptl_crystal_size_mid 0.16
_exptl_crystal_size_min 0.07
_refine_ls_extinction_coef ?
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.070
_refine_ls_hydrogen_treatment undef
_refine_ls_matrix_type full
_refine_ls_number_parameters 1055
_refine_ls_number_reflns 15474
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.070
_refine_ls_R_factor_all 0.0794
_refine_ls_R_factor_gt 0.0658
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0397P)^2^+144.7270P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1539
_refine_ls_wR_factor_ref 0.1612
_reflns_number_gt 12652
_reflns_number_total 15474
_reflns_threshold_expression >2sigma(I)
_cod_duplicate_entry 8000016
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_database_code 1100997
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo11 Mo 0.36622(6) 0.28325(6) 1.00333(6) 0.0143(2) Uani 1 1 d . . .
Mo12 Mo 0.60728(6) 0.29602(6) 0.80872(6) 0.0149(2) Uani 1 1 d . . .
Mo13 Mo 0.63197(7) 0.53371(7) 0.64279(6) 0.0204(2) Uani 1 1 d . . .
Mo14 Mo 0.44013(7) 0.67046(7) 0.73514(6) 0.0179(2) Uani 1 1 d . . .
Mo15 Mo 0.25453(7) 0.51124(7) 0.93127(7) 0.0190(2) Uani 1 1 d . . .
Mo16 Mo 0.47616(6) 0.45775(6) 0.84098(6) 0.0144(2) Uani 1 1 d . . .
Mo17 Mo 0.11390(7) 0.33080(7) 1.12968(6) 0.0186(2) Uani 1 1 d . . .
Mo18 Mo 0.79454(7) 0.37213(7) 0.57605(6) 0.0188(2) Uani 1 1 d . . .
Mo21 Mo 0.28720(7) 0.14067(6) 0.97362(6) 0.0155(2) Uani 1 1 d . . .
Mo22 Mo 0.52758(6) 0.15375(6) 0.78064(6) 0.0150(2) Uani 1 1 d . . .
Mo23 Mo 0.46267(7) 0.19058(8) 0.58779(7) 0.0241(2) Uani 1 1 d . . .
Mo24 Mo 0.19657(8) 0.23749(10) 0.64110(8) 0.0350(3) Uani 1 1 d . . .
Mo25 Mo 0.09315(7) 0.22554(8) 0.86936(7) 0.0261(3) Uani 1 1 d . . .
Mo26 Mo 0.31233(7) 0.16565(7) 0.78006(6) 0.0173(2) Uani 1 1 d . . .
Mo27 Mo 0.03075(7) 0.18438(7) 1.09824(7) 0.0213(2) Uani 1 1 d . . .
Mo28 Mo 0.71226(7) 0.22477(7) 0.54588(6) 0.0181(2) Uani 1 1 d . . .
Mo31 Mo 0.38701(6) 0.32817(6) 0.79530(6) 0.01364(19) Uani 1 1 d . . .
Mo41 Mo 0.66143(7) 0.77930(7) 0.56295(7) 0.0224(2) Uani 1 1 d . . .
O101 O 0.4716(5) 0.3256(5) 0.8784(5) 0.0158(16) Uani 1 1 d . . .
O201 O 0.3877(5) 0.1755(5) 0.8471(5) 0.0153(16) Uani 1 1 d . . .
O102 O 0.5849(5) 0.4219(5) 0.7574(5) 0.0177(16) Uani 1 1 d . . .
O202 O 0.4494(5) 0.1785(5) 0.7092(5) 0.0178(16) Uani 1 1 d . . .
O103 O 0.5349(5) 0.5632(5) 0.7388(5) 0.0192(17) Uani 1 1 d . . .
O203 O 0.3269(5) 0.1940(6) 0.6599(5) 0.0203(17) Uani 1 1 d . . .
O104 O 0.3835(5) 0.5560(5) 0.8392(5) 0.0182(17) Uani 1 1 d . . .
O204 O 0.1890(5) 0.2111(6) 0.7643(5) 0.0215(18) Uani 1 1 d . . .
O105 O 0.3578(5) 0.4101(5) 0.9408(5) 0.0173(16) Uani 1 1 d . . .
O205 O 0.2218(5) 0.1677(5) 0.8909(5) 0.0187(17) Uani 1 1 d . . .
O106 O 0.2553(6) 0.2803(5) 1.0785(5) 0.0207(17) Uani 1 1 d . . .
O206 O 0.1815(6) 0.1482(5) 1.0508(5) 0.0217(18) Uani 1 1 d . . .
O107 O 0.1833(6) 0.4355(5) 1.0424(5) 0.0218(18) Uani 1 1 d . . .
O207 O 0.0436(6) 0.1858(6) 0.9883(6) 0.028(2) Uani 1 1 d . . .
O108 O 0.7043(6) 0.3042(5) 0.7170(5) 0.0202(17) Uani 1 1 d . . .
O208 O 0.6276(5) 0.1720(5) 0.6899(5) 0.0188(17) Uani 1 1 d . . .
O109 O 0.7302(6) 0.4685(6) 0.6030(5) 0.0262(19) Uani 1 1 d . . .
O209 O 0.5866(6) 0.2173(6) 0.5494(5) 0.0253(19) Uani 1 1 d . . .
O111 O 0.4412(6) 0.2760(6) 1.0522(5) 0.0229(18) Uani 1 1 d . . .
O211 O 0.3071(6) 0.0338(6) 1.0022(5) 0.0261(19) Uani 1 1 d . . .
O012 O 0.3006(5) 0.2892(5) 0.9081(5) 0.0157(16) Uani 1 1 d . . .
O013 O 0.3752(5) 0.1701(5) 1.0074(5) 0.0210(17) Uani 1 1 d . . .
O121 O 0.6531(6) 0.2877(6) 0.8811(5) 0.0238(18) Uani 1 1 d . . .
O221 O 0.5169(6) 0.0450(5) 0.8334(5) 0.0232(18) Uani 1 1 d . . .
O022 O 0.5108(5) 0.2983(5) 0.7416(5) 0.0158(16) Uani 1 1 d . . .
O023 O 0.5703(5) 0.1791(5) 0.8539(5) 0.0196(17) Uani 1 1 d . . .
O131 O 0.7273(6) 0.5253(6) 0.7192(6) 0.029(2) Uani 1 1 d . . .
O231 O 0.4694(6) 0.0807(6) 0.6144(6) 0.031(2) Uani 1 1 d . . .
O132 O 0.5570(6) 0.5284(7) 0.5985(6) 0.033(2) Uani 1 1 d . . .
O232 O 0.4481(6) 0.3375(6) 0.5653(5) 0.0242(18) Uani 1 1 d . . .
O133 O 0.6680(6) 0.6400(6) 0.5855(6) 0.032(2) Uani 1 1 d . . .
O233 O 0.4332(6) 0.2308(6) 0.4953(6) 0.028(2) Uani 1 1 d . . .
O141 O 0.4949(7) 0.6582(6) 0.8450(6) 0.029(2) Uani 1 1 d . . .
O241 O 0.1657(7) 0.0910(7) 0.7123(7) 0.045(3) Uani 1 1 d . . .
O142 O 0.3980(7) 0.6630(6) 0.6665(6) 0.031(2) Uani 1 1 d . . .
O242 O 0.2300(7) 0.3479(7) 0.5982(7) 0.040(2) Uani 1 1 d . . .
O143 O 0.3589(6) 0.7323(6) 0.7764(6) 0.027(2) Uani 1 1 d . . .
O243 O 0.0797(7) 0.2486(8) 0.6650(6) 0.042(3) Uani 1 1 d . . .
O144 O 0.5450(6) 0.7430(6) 0.6620(6) 0.0254(19) Uani 1 1 d . . .
O244 O 0.2451(6) 0.2176(6) 0.5441(6) 0.029(2) Uani 1 1 d . . .
O151 O 0.3360(6) 0.5322(6) 1.0080(6) 0.032(2) Uani 1 1 d . . .
O251 O 0.0794(7) 0.0792(7) 0.9001(7) 0.042(3) Uani 1 1 d . . .
O152 O 0.2113(6) 0.4906(7) 0.8700(6) 0.033(2) Uani 1 1 d . . .
O252 O 0.1217(7) 0.3280(7) 0.8388(6) 0.035(2) Uani 1 1 d . . .
O153 O 0.2080(6) 0.6102(6) 0.9243(7) 0.037(2) Uani 1 1 d . . .
O253 O -0.0015(7) 0.2376(8) 0.8390(7) 0.045(3) Uani 1 1 d . . .
O161 O 0.5336(6) 0.4564(5) 0.9018(5) 0.0201(17) Uani 1 1 d . . .
O261 O 0.3076(6) 0.0579(6) 0.8175(5) 0.0254(19) Uani 1 1 d . . .
O162 O 0.3969(5) 0.4378(5) 0.7642(5) 0.0164(16) Uani 1 1 d . . .
O262 O 0.3277(5) 0.3161(5) 0.7380(5) 0.0149(16) Uani 1 1 d . . .
O171 O 0.1353(6) 0.3193(6) 1.2183(6) 0.028(2) Uani 1 1 d . . .
O271 O -0.0012(6) 0.0802(6) 1.1656(6) 0.030(2) Uani 1 1 d . . .
O072 O 0.1112(6) 0.3234(5) 1.0032(5) 0.0208(17) Uani 1 1 d . . .
O173 O 0.0059(6) 0.3781(6) 1.1391(6) 0.028(2) Uani 1 1 d . . .
O273 O -0.0709(6) 0.2411(7) 1.1119(6) 0.032(2) Uani 1 1 d . . .
O074 O 0.0808(5) 0.2167(6) 1.1621(5) 0.0215(17) Uani 1 1 d . . .
O181 O 0.8890(6) 0.3620(6) 0.6048(6) 0.0265(19) Uani 1 1 d . . .
O281 O 0.7549(6) 0.1251(6) 0.5534(6) 0.029(2) Uani 1 1 d . . .
O082 O 0.6476(5) 0.3569(5) 0.5660(5) 0.0209(17) Uani 1 1 d . . .
O183 O 0.8343(6) 0.4276(6) 0.4666(5) 0.028(2) Uani 1 1 d . . .
O283 O 0.7561(6) 0.2907(6) 0.4388(6) 0.029(2) Uani 1 1 d . . .
O084 O 0.7921(5) 0.2583(5) 0.5847(5) 0.0179(16) Uani 1 1 d . . .
O411 O 0.7335(7) 0.7593(8) 0.6185(6) 0.044(3) Uani 1 1 d . . .
O413 O 0.6416(8) 0.8870(7) 0.5324(7) 0.047(3) Uani 1 1 d . . .
N100 N 0.1838(8) -0.2975(10) 0.7356(8) 0.050(4) Uani 1 1 d . . .
C101 C 0.2005(10) -0.2007(11) 0.6927(11) 0.045(4) Uani 1 1 d . . .
C102 C 0.1261(10) -0.1510(10) 0.6513(9) 0.036(3) Uani 1 1 d . . .
C103 C 0.1410(11) -0.0547(12) 0.6149(11) 0.047(4) Uani 1 1 d . . .
C104 C 0.0756(11) -0.0019(11) 0.5651(10) 0.043(4) Uani 1 1 d . . .
C105 C 0.0834(11) 0.0959(10) 0.5376(11) 0.042(4) Uani 1 1 d . . .
C106 C 0.0206(14) 0.1510(11) 0.4885(11) 0.050(4) Uani 1 1 d . . .
C107 C 0.0194(16) 0.2463(13) 0.4723(14) 0.074(7) Uani 1 1 d . . .
N108 N 0.0790(15) 0.3001(11) 0.3947(10) 0.073(5) Uani 1 1 d . . .
N200 N 0.8752(9) 0.2108(9) 0.7746(9) 0.044(3) Uani 1 1 d . . .
C201 C 0.8971(9) 0.1383(10) 0.7432(10) 0.038(3) Uani 1 1 d . . .
C202 C 0.8090(10) 0.0900(10) 0.7710(9) 0.035(3) Uani 1 1 d . . .
C203 C 0.8294(10) 0.0215(10) 0.7361(9) 0.034(3) Uani 1 1 d . . .
C204 C 0.7391(10) -0.0243(9) 0.7599(8) 0.033(3) Uani 1 1 d . . .
C205 C 0.7554(12) -0.0904(10) 0.7208(10) 0.038(3) Uani 1 1 d . . .
C206 C 0.6641(13) -0.1308(10) 0.7407(11) 0.045(4) Uani 1 1 d . . .
C207 C 0.6039(12) -0.0625(10) 0.6910(12) 0.046(4) Uani 1 1 d . . .
N208 N 0.5170(11) -0.1010(8) 0.7032(10) 0.052(4) Uani 1 1 d . . .
O01W O 0.3214(7) 0.3907(7) 0.1708(6) 0.037(2) Uani 1 1 d . . .
O02W O 0.5777(7) 0.1130(6) 0.0322(7) 0.041(2) Uani 1 1 d . . .
O03W O 0.9881(7) 0.4331(7) 0.9499(7) 0.043(3) Uani 1 1 d . . .
O04W O 0.9060(8) 0.0197(7) 0.9445(8) 0.048(3) Uani 1 1 d . . .
O05W O 0.7757(8) 0.1348(8) 0.9580(8) 0.053(3) Uani 1 1 d . . .
O06W O 0.4133(8) 0.8028(8) 0.8753(8) 0.048(3) Uani 1 1 d . . .
O07W O 0.6253(8) 0.4735(8) 0.4260(7) 0.052(3) Uani 1 1 d . . .
O08W O 0.2154(9) 0.7800(11) 0.9463(12) 0.082(5) Uani 1 1 d . . .
O09W O 0.7910(11) 0.5054(10) 0.2892(9) 0.078(4) Uani 1 1 d . . .
O10W O 0.4130(11) 0.9334(11) 0.5718(11) 0.089(5) Uani 1 1 d . . .
O11W O 0.7729(13) 0.3820(14) 0.9003(15) 0.120(8) Uani 1 1 d . . .
O12W O 0.0475(13) 0.5492(15) 0.1973(13) 0.113(7) Uani 1 1 d . . .
O13W O 0.2958(17) 0.9463(14) 0.7265(14) 0.126(8) Uani 1 1 d . . .
O14W O 0.9363(14) 0.3787(14) 0.3124(12) 0.118(7) Uani 1 1 d . . .
O15W O 0.9133(10) 0.5435(10) 0.6040(16) 0.124(9) Uani 1 1 d . . .
O16W O 0.9600(13) 0.5739(13) 0.3454(13) 0.040(6) Uani 0.53(3) 1 d P A 1
O17W O 0.9375(17) 0.5667(16) 0.4406(18) 0.054(9) Uani 0.47(3) 1 d P A 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mo11 0.0130(4) 0.0205(5) 0.0117(4) -0.0083(4) -0.0053(4) 0.0011(4)
Mo12 0.0115(4) 0.0206(5) 0.0145(5) -0.0090(4) -0.0052(4) 0.0015(4)
Mo13 0.0178(5) 0.0246(5) 0.0158(5) -0.0093(4) -0.0026(4) 0.0019(4)
Mo14 0.0157(5) 0.0223(5) 0.0166(5) -0.0089(4) -0.0063(4) 0.0013(4)
Mo15 0.0129(5) 0.0227(5) 0.0198(5) -0.0096(4) -0.0043(4) 0.0025(4)
Mo16 0.0123(4) 0.0187(5) 0.0150(5) -0.0093(4) -0.0052(4) 0.0007(4)
Mo17 0.0152(5) 0.0263(5) 0.0145(5) -0.0115(4) -0.0022(4) 0.0007(4)
Mo18 0.0124(5) 0.0256(5) 0.0187(5) -0.0117(4) -0.0027(4) -0.0004(4)
Mo21 0.0141(5) 0.0201(5) 0.0136(5) -0.0090(4) -0.0032(4) -0.0009(4)
Mo22 0.0127(4) 0.0195(5) 0.0138(5) -0.0087(4) -0.0038(4) 0.0009(4)
Mo23 0.0163(5) 0.0409(6) 0.0178(5) -0.0152(5) -0.0054(4) 0.0003(4)
Mo24 0.0186(5) 0.0708(9) 0.0269(6) -0.0313(6) -0.0109(5) 0.0114(6)
Mo25 0.0154(5) 0.0491(7) 0.0232(5) -0.0238(5) -0.0066(4) 0.0020(5)
Mo26 0.0131(5) 0.0278(5) 0.0156(5) -0.0139(4) -0.0033(4) -0.0021(4)
Mo27 0.0142(5) 0.0331(6) 0.0182(5) -0.0151(5) -0.0015(4) -0.0011(4)
Mo28 0.0136(5) 0.0253(5) 0.0167(5) -0.0118(4) -0.0034(4) 0.0007(4)
Mo31 0.0110(4) 0.0204(5) 0.0122(4) -0.0091(4) -0.0045(4) 0.0012(4)
Mo41 0.0207(5) 0.0327(6) 0.0195(5) -0.0164(5) -0.0043(4) -0.0052(4)
O101 0.009(4) 0.029(4) 0.011(4) -0.011(3) -0.004(3) 0.001(3)
O201 0.011(4) 0.026(4) 0.014(4) -0.010(3) -0.007(3) 0.001(3)
O102 0.016(4) 0.018(4) 0.018(4) -0.011(3) 0.001(3) -0.001(3)
O202 0.013(4) 0.026(4) 0.014(4) -0.011(3) -0.002(3) 0.000(3)
O103 0.017(4) 0.026(4) 0.018(4) -0.015(4) -0.004(3) 0.002(3)
O203 0.014(4) 0.037(5) 0.011(4) -0.011(4) -0.002(3) -0.005(3)
O104 0.008(4) 0.022(4) 0.029(4) -0.016(4) -0.004(3) 0.003(3)
O204 0.016(4) 0.040(5) 0.018(4) -0.020(4) -0.008(3) 0.004(4)
O105 0.011(4) 0.023(4) 0.019(4) -0.013(3) -0.001(3) 0.001(3)
O205 0.016(4) 0.027(4) 0.016(4) -0.011(4) -0.005(3) -0.004(3)
O106 0.025(4) 0.025(4) 0.012(4) -0.009(3) -0.007(3) 0.006(3)
O206 0.020(4) 0.029(5) 0.017(4) -0.012(4) -0.004(3) 0.000(3)
O107 0.022(4) 0.026(4) 0.020(4) -0.013(4) -0.005(3) 0.002(3)
O207 0.020(4) 0.052(6) 0.025(5) -0.025(4) -0.007(4) -0.006(4)
O108 0.020(4) 0.019(4) 0.023(4) -0.011(4) -0.007(3) 0.002(3)
O208 0.018(4) 0.025(4) 0.019(4) -0.014(4) -0.006(3) -0.002(3)
O109 0.020(4) 0.033(5) 0.023(5) -0.013(4) -0.001(4) -0.004(4)
O209 0.019(4) 0.040(5) 0.019(4) -0.014(4) -0.006(3) -0.001(4)
O111 0.021(4) 0.031(5) 0.021(4) -0.015(4) -0.009(4) 0.002(4)
O211 0.025(5) 0.029(5) 0.022(4) -0.012(4) -0.002(4) -0.005(4)
O012 0.017(4) 0.021(4) 0.015(4) -0.008(3) -0.011(3) 0.001(3)
O013 0.016(4) 0.028(4) 0.019(4) -0.013(4) -0.004(3) 0.004(3)
O121 0.025(4) 0.032(5) 0.024(4) -0.017(4) -0.014(4) 0.005(4)
O221 0.024(4) 0.025(4) 0.020(4) -0.009(4) -0.005(4) -0.004(4)
O022 0.011(4) 0.019(4) 0.019(4) -0.011(3) -0.004(3) 0.001(3)
O023 0.015(4) 0.022(4) 0.022(4) -0.008(4) -0.009(3) 0.002(3)
O131 0.018(4) 0.041(5) 0.031(5) -0.015(4) -0.011(4) 0.001(4)
O231 0.023(5) 0.045(6) 0.032(5) -0.026(5) -0.007(4) 0.002(4)
O132 0.025(5) 0.049(6) 0.027(5) -0.020(5) -0.010(4) 0.005(4)
O232 0.023(4) 0.030(5) 0.026(5) -0.015(4) -0.011(4) -0.001(4)
O133 0.023(5) 0.038(5) 0.025(5) -0.014(4) 0.001(4) 0.006(4)
O233 0.022(4) 0.043(5) 0.021(4) -0.016(4) -0.007(4) -0.003(4)
O141 0.038(5) 0.033(5) 0.032(5) -0.021(4) -0.024(4) 0.010(4)
O241 0.035(6) 0.054(7) 0.051(7) -0.028(6) -0.006(5) -0.020(5)
O142 0.039(5) 0.032(5) 0.026(5) -0.009(4) -0.017(4) 0.003(4)
O242 0.031(5) 0.046(6) 0.047(6) -0.024(5) -0.015(5) 0.008(5)
O143 0.034(5) 0.025(5) 0.024(5) -0.009(4) -0.014(4) 0.008(4)
O243 0.023(5) 0.078(8) 0.035(6) -0.035(6) -0.010(4) 0.002(5)
O144 0.027(5) 0.027(5) 0.027(5) -0.019(4) -0.006(4) 0.000(4)
O244 0.022(4) 0.049(6) 0.022(5) -0.021(4) -0.005(4) -0.007(4)
O151 0.030(5) 0.045(6) 0.037(5) -0.026(5) -0.017(4) 0.002(4)
O251 0.030(5) 0.063(7) 0.043(6) -0.037(6) -0.002(5) -0.009(5)
O152 0.019(4) 0.047(6) 0.028(5) -0.010(4) -0.008(4) -0.009(4)
O252 0.033(5) 0.049(6) 0.025(5) -0.022(5) -0.011(4) 0.012(5)
O153 0.022(5) 0.033(5) 0.048(6) -0.022(5) 0.002(4) 0.000(4)
O253 0.021(5) 0.087(9) 0.039(6) -0.041(6) -0.009(4) 0.006(5)
O161 0.021(4) 0.026(4) 0.019(4) -0.013(4) -0.010(3) 0.005(3)
O261 0.025(5) 0.031(5) 0.025(5) -0.018(4) -0.004(4) -0.009(4)
O162 0.012(4) 0.025(4) 0.018(4) -0.014(3) -0.006(3) 0.003(3)
O262 0.012(4) 0.020(4) 0.016(4) -0.010(3) -0.006(3) 0.005(3)
O171 0.033(5) 0.031(5) 0.025(5) -0.017(4) -0.009(4) 0.002(4)
O271 0.025(5) 0.036(5) 0.027(5) -0.012(4) -0.006(4) -0.005(4)
O072 0.022(4) 0.030(5) 0.014(4) -0.015(4) -0.005(3) 0.006(4)
O173 0.022(5) 0.033(5) 0.029(5) -0.017(4) -0.005(4) 0.004(4)
O273 0.024(5) 0.048(6) 0.026(5) -0.021(5) -0.006(4) 0.007(4)
O074 0.016(4) 0.031(5) 0.018(4) -0.013(4) -0.006(3) 0.002(3)
O181 0.016(4) 0.030(5) 0.033(5) -0.015(4) -0.008(4) 0.003(4)
O281 0.029(5) 0.031(5) 0.024(5) -0.016(4) -0.003(4) 0.004(4)
O082 0.016(4) 0.024(4) 0.023(4) -0.010(4) -0.007(3) 0.000(3)
O183 0.027(5) 0.028(5) 0.019(4) -0.005(4) -0.005(4) -0.004(4)
O283 0.020(4) 0.041(5) 0.023(5) -0.011(4) -0.007(4) -0.001(4)
O084 0.015(4) 0.020(4) 0.023(4) -0.011(3) -0.008(3) 0.001(3)
O411 0.031(5) 0.084(8) 0.026(5) -0.030(6) -0.007(4) -0.011(5)
O413 0.055(7) 0.039(6) 0.036(6) -0.023(5) 0.013(5) -0.021(5)
N100 0.021(6) 0.080(11) 0.029(7) -0.010(7) -0.006(5) 0.009(6)
C101 0.024(7) 0.060(11) 0.043(9) -0.012(8) -0.018(7) 0.010(7)
C102 0.028(7) 0.049(9) 0.031(7) -0.019(7) -0.009(6) 0.004(6)
C103 0.037(9) 0.062(11) 0.053(10) -0.030(9) -0.024(8) 0.010(8)
C104 0.034(8) 0.054(10) 0.042(9) -0.023(8) -0.015(7) 0.004(7)
C105 0.037(8) 0.039(8) 0.057(10) -0.031(8) -0.010(7) -0.006(7)
C106 0.071(12) 0.034(9) 0.038(9) -0.007(7) -0.021(9) 0.000(8)
C107 0.084(15) 0.044(11) 0.069(14) -0.028(10) 0.005(12) -0.003(10)
N108 0.114(15) 0.053(10) 0.043(9) -0.018(8) -0.018(10) -0.010(10)
N200 0.034(7) 0.060(9) 0.046(8) -0.021(7) -0.021(6) -0.002(6)
C201 0.019(7) 0.050(9) 0.038(8) -0.014(7) -0.012(6) 0.005(6)
C202 0.030(7) 0.051(9) 0.030(7) -0.023(7) -0.008(6) -0.003(6)
C203 0.028(7) 0.040(8) 0.036(8) -0.018(7) -0.012(6) 0.005(6)
C204 0.042(8) 0.037(8) 0.022(7) -0.017(6) -0.005(6) -0.005(6)
C205 0.056(10) 0.035(8) 0.039(8) -0.024(7) -0.027(7) 0.009(7)
C206 0.062(11) 0.031(8) 0.043(9) -0.009(7) -0.025(8) -0.003(7)
C207 0.058(10) 0.037(8) 0.064(11) -0.026(8) -0.035(9) -0.001(7)
N208 0.059(9) 0.027(7) 0.070(10) -0.020(7) -0.026(8) 0.010(6)
O01W 0.032(5) 0.050(6) 0.036(5) -0.019(5) -0.018(4) 0.001(5)
O02W 0.045(6) 0.030(5) 0.051(7) -0.017(5) -0.021(5) 0.004(5)
O03W 0.031(5) 0.039(6) 0.045(6) -0.011(5) -0.010(5) 0.006(5)
O04W 0.041(6) 0.046(6) 0.062(7) -0.023(6) -0.020(6) -0.005(5)
O05W 0.047(7) 0.071(8) 0.052(7) -0.041(7) -0.008(6) -0.005(6)
O06W 0.051(7) 0.052(7) 0.052(7) -0.028(6) -0.024(6) 0.009(6)
O07W 0.040(6) 0.052(7) 0.044(7) 0.001(5) -0.020(5) -0.001(5)
O08W 0.047(8) 0.117(13) 0.140(14) -0.105(12) -0.036(9) 0.015(8)
O09W 0.073(10) 0.092(11) 0.055(8) -0.014(8) -0.024(7) -0.014(8)
O10W 0.074(11) 0.088(12) 0.095(12) -0.033(10) -0.028(9) 0.006(9)
O11W 0.084(12) 0.157(18) 0.18(2) -0.150(18) -0.028(13) 0.020(12)
O12W 0.084(13) 0.155(19) 0.100(14) -0.055(14) -0.038(11) 0.022(12)
O13W 0.17(2) 0.118(16) 0.136(18) -0.069(14) -0.082(17) -0.007(15)
O14W 0.102(14) 0.156(19) 0.099(14) -0.078(14) -0.030(11) 0.052(13)
O15W 0.041(8) 0.071(10) 0.26(3) -0.105(14) -0.012(12) -0.005(7)
O16W 0.029(11) 0.040(12) 0.049(13) -0.020(10) -0.006(9) -0.006(8)
O17W 0.038(14) 0.043(15) 0.073(19) -0.015(13) -0.026(13) 0.008(11)
|
1100998.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/09/1100998.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100998
loop_
_publ_author_name
'Hashimoto, Masao'
'Tajima, Fukue'
'Eda, Kazuo'
'Yamamura, Kimiaki'
'Okazaki, Tadashi'
_publ_section_title
;
Exploration of plastic-like phases in alkylurea systems.
A thermal and X-ray study
;
_journal_issue 1-3
_journal_name_full 'Journal of Molecular Structure'
_journal_page_first 23
_journal_page_last 33
_journal_paper_doi 10.1016/j.molstruc.2004.08.008
_journal_volume 734
_journal_year 2005
_chemical_formula_moiety 'C8 H18 N2 O'
_chemical_formula_sum 'C8 H18 N2 O'
_chemical_formula_weight 158.24
_chemical_melting_point 386.1
_chemical_name_common n-heptylurea
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_cell_angle_alpha 90.00
_cell_angle_beta 102.426(4)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 14.407(4)
_cell_length_b 7.5290(18)
_cell_length_c 9.318(2)
_cell_measurement_reflns_used 1193
_cell_measurement_temperature 296(2)
_cell_measurement_theta_max 22.997
_cell_measurement_theta_min 2.390
_cell_volume 987.1(4)
_diffrn_ambient_temperature 296(2)
_diffrn_measurement_device_type 'CCD area detector'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0779
_diffrn_reflns_av_sigmaI/netI 0.0736
_diffrn_reflns_limit_h_max 13
_diffrn_reflns_limit_h_min -18
_diffrn_reflns_limit_k_max 9
_diffrn_reflns_limit_k_min -9
_diffrn_reflns_limit_l_max 11
_diffrn_reflns_limit_l_min -11
_diffrn_reflns_number 5494
_diffrn_reflns_theta_max 27.43
_diffrn_reflns_theta_min 2.90
_exptl_absorpt_coefficient_mu 0.071
_exptl_absorpt_correction_T_max 1.000000
_exptl_absorpt_correction_T_min -0.129001
_exptl_absorpt_correction_type empirical
_exptl_absorpt_process_details 'program SADABS ver. 2.03(Sheldrick)'
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 1.065
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 352
_exptl_crystal_size_max 0.67
_exptl_crystal_size_mid 0.54
_exptl_crystal_size_min 0.07
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 0.897
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 161
_refine_ls_number_reflns 2058
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 0.897
_refine_ls_R_factor_all 0.1446
_refine_ls_R_factor_gt 0.0786
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1281P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1945
_refine_ls_wR_factor_ref 0.2253
_reflns_number_gt 971
_reflns_number_total 2058
_reflns_threshold_expression >2sigma(I)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 1100998
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1514(2) 0.5138(4) 0.0197(3) 0.0619(8) Uani 1 1 d . . .
C2 C 0.2023(2) 0.6536(4) -0.0490(3) 0.0670(8) Uani 1 1 d . . .
C3 C 0.2401(3) 0.8016(4) 0.0565(3) 0.0670(8) Uani 1 1 d . . .
C4 C 0.2975(3) 0.9400(4) -0.0061(4) 0.0735(9) Uani 1 1 d . . .
C5 C 0.3358(3) 1.0868(4) 0.0990(3) 0.0741(9) Uani 1 1 d . . .
C6 C 0.3929(4) 1.2236(6) 0.0383(5) 0.1052(14) Uani 1 1 d . . .
C7 C 0.4363(3) 1.3630(6) 0.1453(4) 0.1340(18) Uani 1 1 d . . .
H7A H 0.3894 1.4081 0.1949 0.201 Uiso 1 1 calc R . .
H7B H 0.4595 1.4581 0.0940 0.201 Uiso 1 1 calc R . .
H7C H 0.4881 1.3127 0.2159 0.201 Uiso 1 1 calc R . .
C1U C 0.07524(16) 0.2241(3) -0.0419(3) 0.0519(7) Uani 1 1 d . . .
H1 H 0.1275(17) 0.381(4) -0.161(3) 0.059(8) Uiso 1 1 d . . .
H2 H 0.0548(15) 0.123(3) -0.237(3) 0.049(6) Uiso 1 1 d . . .
H1A H 0.1933(19) 0.461(4) 0.108(3) 0.076(8) Uiso 1 1 d . . .
N1 N 0.11581(17) 0.3726(3) -0.0825(2) 0.0618(7) Uani 1 1 d . . .
N2 N 0.04381(19) 0.1073(4) -0.1488(2) 0.0675(7) Uani 1 1 d . . .
O1 O 0.06676(13) 0.2025(2) 0.08576(16) 0.0633(6) Uani 1 1 d . . .
H2A H 0.252(2) 0.594(4) -0.088(3) 0.096(10) Uiso 1 1 d . . .
H4A H 0.357(3) 0.880(6) -0.043(4) 0.143(14) Uiso 1 1 d . . .
H3A H 0.2791(19) 0.750(4) 0.137(3) 0.068(8) Uiso 1 1 d . . .
H5B H 0.289(3) 1.135(5) 0.146(4) 0.112(13) Uiso 1 1 d . . .
H5A H 0.376(2) 1.031(4) 0.188(3) 0.093(10) Uiso 1 1 d . . .
H2B H 0.156(2) 0.691(4) -0.138(4) 0.092(10) Uiso 1 1 d . . .
H4B H 0.262(2) 0.987(4) -0.086(3) 0.091(11) Uiso 1 1 d . . .
H6A H 0.459(3) 1.168(5) 0.027(4) 0.138(16) Uiso 1 1 d . . .
H1B H 0.1065(19) 0.564(4) 0.067(3) 0.080(9) Uiso 1 1 d . . .
H6B H 0.356(3) 1.268(5) -0.036(4) 0.110(15) Uiso 1 1 d . . .
H3B H 0.189(3) 0.853(5) 0.096(4) 0.117(13) Uiso 1 1 d . . .
H3 H 0.018(2) 0.019(4) -0.121(3) 0.075(9) Uiso 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.083(2) 0.0612(17) 0.0451(14) -0.0022(13) 0.0228(14) -0.0063(14)
C2 0.085(2) 0.0645(19) 0.0549(17) 0.0022(14) 0.0233(16) -0.0084(16)
C3 0.084(2) 0.0588(18) 0.0578(17) 0.0020(15) 0.0154(16) -0.0071(16)
C4 0.082(2) 0.070(2) 0.0705(19) 0.0039(17) 0.0197(17) -0.0064(17)
C5 0.084(2) 0.069(2) 0.0679(19) -0.0005(17) 0.0121(17) -0.0132(16)
C6 0.119(4) 0.098(3) 0.098(3) 0.002(3) 0.021(3) -0.033(3)
C7 0.167(4) 0.122(3) 0.113(3) -0.015(3) 0.031(3) -0.074(3)
C1U 0.0666(16) 0.0500(15) 0.0417(14) 0.0030(12) 0.0176(11) 0.0018(12)
N1 0.0875(17) 0.0602(15) 0.0409(12) 0.0004(11) 0.0208(11) -0.0097(12)
N2 0.1002(18) 0.0664(16) 0.0398(13) -0.0042(12) 0.0236(12) -0.0159(14)
O1 0.0940(14) 0.0601(12) 0.0403(10) -0.0006(8) 0.0241(9) -0.0075(9)
|
1100999.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-14 17:31:13 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277831 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/09/1100999.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100999
loop_
_publ_author_name
'Kazuo Eda'
'Yuichi Iriki'
_journal_name_full 'Chemistry Letters'
_chemical_formula_sum 'C32 Mo36 N8 O156'
_chemical_formula_weight 6446.24
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_symmetry_cell_setting triclinic
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_cell_angle_alpha 64.772(5)
_cell_angle_beta 67.794(4)
_cell_angle_gamma 79.160(6)
_cell_formula_units_Z 1
_cell_length_a 15.425(4)
_cell_length_b 17.603(5)
_cell_length_c 18.426(5)
_cell_measurement_reflns_used 7284
_cell_measurement_temperature 193(2)
_cell_measurement_theta_max 27.489
_cell_measurement_theta_min 2.283
_cell_volume 4188(2)
_diffrn_ambient_temperature 193(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type 'CCD area detector'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0563
_diffrn_reflns_av_sigmaI/netI 0.1380
_diffrn_reflns_limit_h_max 19
_diffrn_reflns_limit_h_min -13
_diffrn_reflns_limit_k_max 22
_diffrn_reflns_limit_k_min -16
_diffrn_reflns_limit_l_max 23
_diffrn_reflns_limit_l_min -23
_diffrn_reflns_number 23242
_diffrn_reflns_theta_max 27.50
_diffrn_reflns_theta_min 1.89
_diffrn_standards_decay_% ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_number ?
_exptl_absorpt_coefficient_mu 2.712
_exptl_absorpt_correction_T_max 0.8326
_exptl_absorpt_correction_T_min 0.0860
_exptl_absorpt_correction_type empirical
_exptl_absorpt_process_details 'program SADABS ver. 2.03(Sheldrick)'
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 2.556
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description ?
_exptl_crystal_F_000 3008
_exptl_crystal_size_max 0.20
_exptl_crystal_size_mid 0.08
_exptl_crystal_size_min 0.07
_refine_ls_extinction_coef ?
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 0.976
_refine_ls_hydrogen_treatment undef
_refine_ls_matrix_type full
_refine_ls_number_parameters 995
_refine_ls_number_reflns 16085
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 0.976
_refine_ls_R_factor_all 0.1342
_refine_ls_R_factor_gt 0.0846
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1373P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.2081
_refine_ls_wR_factor_ref 0.2348
_reflns_number_gt 9363
_reflns_number_total 16085
_reflns_threshold_expression >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_database_code 1100999
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo11 Mo 0.70539(10) 0.85597(9) 0.03239(9) 0.0143(3) Uani 1 1 d . . .
Mo12 Mo 0.46701(10) 0.84979(9) 0.22464(9) 0.0147(3) Uani 1 1 d . . .
Mo13 Mo 0.53872(11) 0.77672(10) 0.42319(9) 0.0181(3) Uani 1 1 d . . .
Mo14 Mo 0.80948(11) 0.78998(10) 0.35181(9) 0.0184(3) Uani 1 1 d . . .
Mo15 Mo 0.90356(11) 0.77535(10) 0.13348(9) 0.0182(3) Uani 1 1 d . . .
Mo16 Mo 0.68364(10) 0.83488(9) 0.22411(9) 0.0149(3) Uani 1 1 d . . .
Mo17 Mo 0.96010(10) 0.80567(9) -0.09090(9) 0.0165(3) Uani 1 1 d . . .
Mo18 Mo 0.28589(10) 0.78757(9) 0.45571(9) 0.0165(3) Uani 1 1 d . . .
Mo21 Mo 0.62712(10) 0.71609(9) 0.00287(9) 0.0136(3) Uani 1 1 d . . .
Mo22 Mo 0.38849(10) 0.71113(9) 0.19549(9) 0.0144(3) Uani 1 1 d . . .
Mo23 Mo 0.37500(11) 0.48384(9) 0.35926(9) 0.0171(3) Uani 1 1 d . . .
Mo24 Mo 0.56150(10) 0.34330(9) 0.26104(9) 0.0155(3) Uani 1 1 d . . .
Mo25 Mo 0.74328(10) 0.49269(9) 0.07089(9) 0.0160(3) Uani 1 1 d . . .
Mo26 Mo 0.52159(10) 0.55004(9) 0.16144(9) 0.0132(3) Uani 1 1 d . . .
Mo27 Mo 0.87888(10) 0.66323(9) -0.12425(9) 0.0166(3) Uani 1 1 d . . .
Mo28 Mo 0.20491(11) 0.64071(9) 0.42764(9) 0.0176(3) Uani 1 1 d . . .
Mo31 Mo 0.61093(10) 0.67622(9) 0.20811(8) 0.0120(3) Uani 1 1 d . . .
Mo41 Mo 0.33694(11) 0.24878(9) 0.42265(9) 0.0176(3) Uani 1 1 d . . .
O101 O 0.6090(8) 0.8236(7) 0.1574(7) 0.021(3) Uiso 1 1 d . . .
O201 O 0.5243(7) 0.6794(6) 0.1257(7) 0.013(2) Uani 1 1 d . . .
O102 O 0.5476(7) 0.8236(6) 0.2951(7) 0.013(2) Uiso 1 1 d . . .
O202 O 0.4113(8) 0.5884(7) 0.2438(7) 0.018(3) Uiso 1 1 d . . .
O103 O 0.6728(8) 0.8060(7) 0.3430(6) 0.015(2) Uani 1 1 d . . .
O203 O 0.4690(8) 0.4508(7) 0.2639(7) 0.017(3) Uiso 1 1 d . . .
O104 O 0.8086(8) 0.7947(7) 0.2373(6) 0.016(3) Uani 1 1 d . . .
O204 O 0.6183(8) 0.4521(7) 0.1614(7) 0.019(3) Uani 1 1 d . . .
O105 O 0.7742(8) 0.8309(7) 0.1124(7) 0.019(3) Uiso 1 1 d . . .
O205 O 0.6376(8) 0.5930(7) 0.0631(7) 0.016(2) Uiso 1 1 d . . .
O106 O 0.8091(8) 0.8445(7) -0.0440(7) 0.018(3) Uani 1 1 d . . .
O206 O 0.7372(8) 0.7157(7) -0.0723(7) 0.016(2) Uani 1 1 d . . .
O107 O 0.9509(8) 0.8066(8) 0.0158(7) 0.025(3) Uani 1 1 d . . .
O207 O 0.8163(8) 0.5633(8) -0.0382(8) 0.024(3) Uani 1 1 d . . .
O108 O 0.3672(8) 0.8340(7) 0.3151(7) 0.019(3) Uani 1 1 d . . .
O208 O 0.2921(8) 0.7042(7) 0.2858(7) 0.021(3) Uani 1 1 d . . .
O109 O 0.4124(9) 0.7943(8) 0.4531(8) 0.029(3) Uani 1 1 d . . .
O209 O 0.2737(8) 0.5460(8) 0.4005(8) 0.024(3) Uani 1 1 d . . .
O111 O 0.6855(9) 0.9597(6) 0.0042(7) 0.022(3) Uani 1 1 d . . .
O211 O 0.5506(9) 0.7244(7) -0.0458(8) 0.024(3) Uani 1 1 d . . .
O012 O 0.6929(8) 0.7122(7) 0.0969(7) 0.014(2) Uani 1 1 d . . .
O013 O 0.6162(9) 0.8281(7) -0.0014(7) 0.021(3) Uani 1 1 d . . .
O121 O 0.4772(8) 0.9548(8) 0.1714(8) 0.024(3) Uani 1 1 d . . .
O221 O 0.3441(9) 0.7178(8) 0.1237(8) 0.028(3) Uani 1 1 d . . .
O022 O 0.4879(8) 0.7057(7) 0.2617(7) 0.015(2) Uani 1 1 d . . .
O023 O 0.4234(7) 0.8227(6) 0.1526(7) 0.015(2) Uani 1 1 d . . .
O131 O 0.5318(9) 0.9218(8) 0.3830(8) 0.028(3) Uani 1 1 d . . .
O231 O 0.2691(9) 0.4783(8) 0.2931(7) 0.029(3) Uani 1 1 d . . .
O132 O 0.5512(9) 0.6719(9) 0.4361(8) 0.033(3) Uani 1 1 d . . .
O232 O 0.4498(9) 0.4980(8) 0.3992(7) 0.028(3) Uani 1 1 d . . .
O133 O 0.5671(9) 0.7736(9) 0.5063(9) 0.035(3) Uani 1 1 d . . .
O233 O 0.3437(8) 0.3772(7) 0.4221(7) 0.020(3) Uani 1 1 d . . .
O141 O 0.8276(11) 0.8932(8) 0.3187(8) 0.038(4) Uani 1 1 d . . .
O241 O 0.4989(10) 0.3566(8) 0.1571(8) 0.033(3) Uani 1 1 d . . .
O142 O 0.7617(9) 0.6450(8) 0.3932(8) 0.027(3) Uani 1 1 d . . .
O242 O 0.6079(8) 0.3474(9) 0.3287(9) 0.032(3) Uani 1 1 d . . .
O143 O 0.9197(10) 0.7452(9) 0.3371(8) 0.034(3) Uani 1 1 d . . .
O243 O 0.6402(9) 0.2799(7) 0.2183(7) 0.020(3) Uani 1 1 d . . .
O144 O 0.7539(8) 0.7597(8) 0.4670(8) 0.026(3) Uani 1 1 d . . .
O244 O 0.4585(7) 0.2794(6) 0.3307(7) 0.012(2) Uiso 1 1 d . . .
O151 O 0.9143(9) 0.9205(8) 0.0942(8) 0.030(3) Uani 1 1 d . . .
O251 O 0.6661(9) 0.4744(9) -0.0083(8) 0.036(4) Uani 1 1 d . . .
O152 O 0.8771(9) 0.6749(8) 0.1657(8) 0.032(3) Uani 1 1 d . . .
O252 O 0.7881(8) 0.5167(7) 0.1279(7) 0.020(3) Uiso 1 1 d . . .
O153 O 1.0000(10) 0.7695(9) 0.1589(8) 0.035(3) Uani 1 1 d . . .
O253 O 0.7904(8) 0.3948(7) 0.0785(9) 0.029(3) Uani 1 1 d . . .
O161 O 0.6839(9) 0.9396(7) 0.1902(8) 0.024(3) Uani 1 1 d . . .
O261 O 0.4631(8) 0.5473(7) 0.1037(7) 0.019(3) Uiso 1 1 d . . .
O162 O 0.6714(8) 0.6907(7) 0.2635(7) 0.015(2) Uiso 1 1 d . . .
O262 O 0.6035(8) 0.5699(7) 0.2378(7) 0.019(3) Uani 1 1 d . . .
O171 O 0.9912(9) 0.9058(7) -0.1575(7) 0.025(3) Uani 1 1 d . . .
O271 O 0.8517(8) 0.6727(7) -0.2108(7) 0.020(3) Uani 1 1 d . . .
O072 O 0.8846(8) 0.6734(6) 0.0017(7) 0.016(3) Uani 1 1 d . . .
O173 O 1.0609(8) 0.7475(7) -0.1039(7) 0.024(3) Uani 1 1 d . . .
O273 O 0.9911(8) 0.6178(8) -0.1397(7) 0.023(3) Uani 1 1 d . . .
O074 O 0.9102(8) 0.7738(7) -0.1550(7) 0.022(3) Uani 1 1 d . . .
O181 O 0.2400(8) 0.8864(7) 0.4489(7) 0.020(3) Uani 1 1 d . . .
O281 O 0.1099(9) 0.6486(8) 0.4001(9) 0.029(3) Uani 1 1 d . . .
O082 O 0.3548(8) 0.6581(7) 0.4342(7) 0.017(3) Uani 1 1 d . . .
O183 O 0.2480(8) 0.7255(7) 0.5625(7) 0.023(3) Uani 1 1 d . . .
O283 O 0.1656(10) 0.5885(8) 0.5365(8) 0.033(3) Uani 1 1 d . . .
O084 O 0.2068(8) 0.7522(7) 0.4183(7) 0.020(3) Uani 1 1 d . . .
O411 O 0.2662(9) 0.2950(8) 0.3612(7) 0.024(3) Uani 1 1 d . . .
O413 O 0.3421(9) 0.1447(8) 0.4406(8) 0.030(3) Uani 1 1 d . . .
O01W O 0.9188(10) 0.0163(9) 0.9324(9) 0.038(4) Uani 1 1 d . . .
O02W O 0.3200(9) 0.4069(7) 0.1714(8) 0.027(3) Uani 1 1 d . . .
O03W O 0.0137(10) 0.5649(9) 0.0534(9) 0.039(4) Uani 1 1 d . . .
O04W O 0.3691(10) 0.5600(9) 0.5823(9) 0.042(4) Uani 1 1 d . . .
O05W O 0.1647(11) 0.5636(10) 0.7110(10) 0.053(4) Uani 1 1 d . . .
O06W O 0.2145(12) 0.8622(10) 0.0546(10) 0.055(5) Uani 1 1 d . . .
O07W O 0.5873(12) 0.1107(8) 0.0359(10) 0.051(4) Uani 1 1 d . . .
O08W O 0.9191(12) 0.5530(10) 0.5837(11) 0.057(5) Uani 1 1 d . . .
O09W O 0.0375(14) 0.5527(11) 0.2083(13) 0.075(6) Uani 1 1 d . . .
O10W O 0.6494(16) 0.3148(12) 0.0225(12) 0.080(7) Uani 1 1 d . . .
O11W O 0.3633(14) 0.9752(11) 0.4726(14) 0.086(7) Uani 1 1 d . . .
O12W O 0.1726(15) 0.9437(11) 0.8317(13) 0.080(6) Uani 1 1 d . . .
O13W O 0.1848(16) 0.6203(13) 0.2031(17) 0.103(8) Uani 1 1 d . . .
O14W O 0.801(2) 0.2150(17) 0.048(2) 0.137(12) Uani 1 1 d . . .
N100 N 0.8199(12) 1.2851(10) 0.2548(10) 0.031(4) Uani 1 1 d . . .
C101 C 0.8064(14) 1.1902(13) 0.2938(12) 0.034(5) Uani 1 1 d . . .
C102 C 0.8770(13) 1.1435(11) 0.3403(12) 0.029(4) Uani 1 1 d . . .
C103 C 0.8632(15) 1.0496(12) 0.3753(11) 0.034(5) Uani 1 1 d . . .
C104 C 0.9180(14) 0.9977(13) 0.4346(12) 0.034(5) Uani 1 1 d . . .
C105 C 0.9074(17) 0.9076(13) 0.4678(14) 0.041(6) Uani 1 1 d . . .
C106 C 0.9707(16) 0.8519(13) 0.5259(15) 0.043(6) Uani 1 1 d . . .
C107 C 0.9545(14) 0.7594(13) 0.5639(13) 0.036(5) Uani 1 1 d . . .
C108 C 1.0192(15) 0.7115(12) 0.6154(11) 0.031(5) Uani 1 1 d . . .
N109 N 0.9982(12) 0.6182(9) 0.6648(10) 0.030(4) Uani 1 1 d . . .
N200 N 0.8818(14) 1.2126(13) 0.7677(13) 0.058(6) Uani 1 1 d . . .
C201 C 0.9061(14) 1.1441(14) 0.7320(13) 0.035(5) Uani 1 1 d . . .
C202 C 0.8209(15) 1.0908(15) 0.7659(13) 0.045(6) Uani 1 1 d . . .
C203 C 0.8428(15) 1.0268(12) 0.7262(12) 0.033(5) Uani 1 1 d . . .
C204 C 0.7628(17) 0.9690(13) 0.7578(14) 0.039(5) Uani 1 1 d . . .
C205 C 0.7840(19) 0.9149(14) 0.7056(14) 0.047(6) Uani 1 1 d . . .
C206 C 0.700(2) 0.862(2) 0.734(2) 0.097(13) Uani 1 1 d . . .
C207 C 0.608(2) 0.891(2) 0.7566(19) 0.078(10) Uani 1 1 d . . .
C208 C 0.533(3) 0.851(3) 0.762(2) 0.109(15) Uani 1 1 d . . .
N209 N 0.4424(19) 0.853(3) 0.814(2) 0.159(19) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mo11 0.0147(8) 0.0137(7) 0.0096(7) -0.0028(6) -0.0002(6) -0.0021(6)
Mo12 0.0126(7) 0.0147(7) 0.0121(7) -0.0052(6) 0.0010(6) -0.0008(6)
Mo13 0.0138(8) 0.0254(8) 0.0123(7) -0.0083(7) 0.0013(6) -0.0045(6)
Mo14 0.0157(8) 0.0254(8) 0.0128(7) -0.0079(7) -0.0002(6) -0.0060(6)
Mo15 0.0158(8) 0.0237(8) 0.0126(7) -0.0078(7) -0.0005(6) -0.0022(6)
Mo16 0.0135(7) 0.0159(7) 0.0129(7) -0.0066(6) 0.0004(6) -0.0030(6)
Mo17 0.0156(8) 0.0187(8) 0.0100(7) -0.0052(6) 0.0032(6) -0.0059(6)
Mo18 0.0133(8) 0.0185(8) 0.0130(7) -0.0066(6) 0.0014(6) -0.0013(6)
Mo21 0.0134(7) 0.0141(7) 0.0096(7) -0.0030(6) -0.0006(6) -0.0026(6)
Mo22 0.0113(7) 0.0163(7) 0.0126(7) -0.0057(6) -0.0007(6) -0.0007(6)
Mo23 0.0168(8) 0.0160(8) 0.0124(7) -0.0048(6) 0.0019(6) -0.0034(6)
Mo24 0.0143(8) 0.0133(7) 0.0123(7) -0.0025(6) 0.0003(6) -0.0025(6)
Mo25 0.0125(7) 0.0145(7) 0.0123(7) -0.0023(6) 0.0019(6) -0.0011(6)
Mo26 0.0127(7) 0.0134(7) 0.0098(7) -0.0040(6) 0.0007(6) -0.0030(6)
Mo27 0.0164(8) 0.0181(8) 0.0112(7) -0.0059(6) 0.0012(6) -0.0035(6)
Mo28 0.0149(8) 0.0183(8) 0.0143(7) -0.0066(6) 0.0027(6) -0.0040(6)
Mo31 0.0116(7) 0.0123(7) 0.0075(7) -0.0027(6) 0.0008(6) -0.0018(6)
Mo41 0.0203(8) 0.0181(8) 0.0109(7) -0.0042(6) 0.0009(6) -0.0096(6)
O201 0.009(6) 0.001(5) 0.025(6) -0.001(5) -0.009(5) 0.002(4)
O103 0.016(6) 0.018(6) 0.006(5) -0.007(5) 0.003(5) 0.001(5)
O104 0.010(6) 0.028(7) 0.002(5) -0.001(5) 0.002(5) -0.003(5)
O204 0.010(6) 0.028(7) 0.012(6) -0.007(5) 0.000(5) 0.001(5)
O106 0.022(7) 0.026(7) 0.015(6) -0.012(5) -0.012(5) 0.005(5)
O206 0.013(6) 0.016(6) 0.023(6) -0.012(5) -0.007(5) 0.003(5)
O107 0.010(6) 0.048(8) 0.023(7) -0.025(6) 0.008(5) -0.015(6)
O207 0.020(7) 0.028(7) 0.023(7) -0.013(6) 0.002(6) -0.007(6)
O108 0.020(7) 0.023(6) 0.009(6) -0.004(5) -0.004(5) 0.001(5)
O208 0.026(7) 0.021(7) 0.018(6) -0.008(5) -0.006(6) -0.006(5)
O109 0.035(8) 0.032(8) 0.023(7) -0.010(6) -0.010(6) -0.007(6)
O209 0.019(7) 0.028(7) 0.022(7) -0.008(6) -0.005(6) -0.004(5)
O111 0.032(7) 0.002(5) 0.023(7) 0.003(5) -0.007(6) -0.003(5)
O211 0.023(7) 0.024(7) 0.028(7) -0.015(6) -0.005(6) 0.000(6)
O012 0.015(6) 0.014(6) 0.014(6) -0.009(5) -0.003(5) 0.004(5)
O013 0.028(7) 0.017(6) 0.010(6) -0.002(5) 0.002(5) -0.006(5)
O121 0.014(6) 0.029(7) 0.030(7) -0.017(6) -0.004(6) -0.002(5)
O221 0.018(7) 0.045(8) 0.024(7) -0.025(7) 0.003(6) -0.002(6)
O022 0.014(6) 0.020(6) 0.008(5) -0.007(5) 0.003(5) -0.003(5)
O023 0.008(6) 0.011(6) 0.014(6) 0.002(5) -0.004(5) 0.007(4)
O131 0.021(7) 0.036(8) 0.022(7) -0.013(6) 0.004(6) -0.010(6)
O231 0.039(8) 0.036(8) 0.017(6) -0.008(6) -0.009(6) -0.018(6)
O132 0.020(7) 0.048(9) 0.032(8) -0.016(7) -0.007(6) -0.005(6)
O232 0.039(8) 0.031(7) 0.013(6) -0.009(6) -0.003(6) -0.012(6)
O133 0.016(7) 0.056(9) 0.038(8) -0.029(8) -0.009(7) 0.016(7)
O233 0.017(6) 0.012(6) 0.017(6) 0.001(5) 0.002(5) -0.005(5)
O141 0.054(10) 0.032(8) 0.023(7) -0.011(6) -0.007(7) -0.006(7)
O241 0.036(8) 0.038(8) 0.031(8) -0.018(7) -0.013(7) 0.006(7)
O142 0.022(7) 0.026(7) 0.028(7) -0.012(6) 0.002(6) -0.007(6)
O242 0.011(7) 0.050(9) 0.038(8) -0.029(7) 0.003(6) -0.001(6)
O143 0.034(8) 0.047(9) 0.026(7) -0.018(7) -0.008(7) -0.006(7)
O243 0.030(7) 0.008(6) 0.020(6) -0.002(5) -0.011(6) 0.003(5)
O144 0.013(6) 0.034(8) 0.024(7) -0.009(6) 0.001(6) -0.009(6)
O151 0.022(7) 0.034(8) 0.020(7) -0.006(6) 0.004(6) -0.008(6)
O251 0.028(8) 0.066(10) 0.028(8) -0.036(8) 0.001(6) -0.011(7)
O152 0.032(8) 0.032(8) 0.031(8) -0.020(7) -0.006(7) 0.012(6)
O153 0.031(8) 0.044(9) 0.024(7) -0.012(7) -0.004(7) -0.004(7)
O253 0.016(7) 0.014(6) 0.043(8) -0.009(6) 0.001(6) 0.000(5)
O161 0.031(8) 0.015(6) 0.023(7) -0.003(5) -0.011(6) -0.002(5)
O262 0.010(6) 0.026(7) 0.017(6) -0.014(5) 0.008(5) -0.006(5)
O171 0.026(7) 0.027(7) 0.017(6) -0.012(6) 0.004(6) -0.004(6)
O271 0.018(7) 0.031(7) 0.015(6) -0.013(6) -0.005(5) 0.001(5)
O072 0.027(7) 0.009(6) 0.013(6) -0.008(5) -0.006(5) 0.003(5)
O173 0.022(7) 0.022(7) 0.019(6) -0.008(6) 0.005(6) -0.005(5)
O273 0.016(7) 0.029(7) 0.015(6) -0.006(6) 0.006(5) -0.007(5)
O074 0.009(6) 0.032(7) 0.019(6) -0.013(6) 0.007(5) -0.005(5)
O181 0.014(6) 0.023(7) 0.020(6) -0.007(5) -0.001(5) -0.005(5)
O281 0.027(7) 0.022(7) 0.044(8) -0.021(6) -0.005(7) -0.003(6)
O082 0.008(6) 0.025(7) 0.012(6) -0.010(5) 0.007(5) 0.000(5)
O183 0.018(7) 0.030(7) 0.013(6) -0.005(5) 0.006(5) -0.013(6)
O283 0.036(8) 0.033(8) 0.032(8) -0.018(7) -0.005(7) -0.002(6)
O084 0.025(7) 0.008(6) 0.012(6) 0.006(5) -0.004(5) 0.003(5)
O411 0.029(7) 0.031(7) 0.006(6) -0.004(5) -0.001(5) -0.006(6)
O413 0.028(8) 0.025(7) 0.033(8) -0.014(6) 0.005(6) -0.017(6)
O01W 0.040(9) 0.043(9) 0.033(8) -0.011(7) -0.012(7) -0.019(7)
O02W 0.035(8) 0.022(7) 0.030(7) 0.001(6) -0.025(7) -0.009(6)
O03W 0.027(8) 0.037(9) 0.038(9) -0.008(7) -0.005(7) 0.003(7)
O04W 0.045(10) 0.048(9) 0.024(8) -0.001(7) -0.017(7) 0.001(7)
O05W 0.050(11) 0.061(11) 0.034(9) -0.004(8) -0.016(8) -0.004(9)
O06W 0.052(11) 0.058(11) 0.034(9) -0.021(8) 0.007(8) 0.008(9)
O07W 0.076(13) 0.019(8) 0.037(9) -0.005(7) -0.007(9) 0.005(8)
O08W 0.063(12) 0.052(10) 0.073(12) -0.034(10) -0.032(10) 0.001(9)
O09W 0.089(16) 0.059(12) 0.091(15) -0.016(11) -0.055(13) -0.011(11)
O10W 0.14(2) 0.065(12) 0.076(14) -0.032(11) -0.071(15) -0.008(12)
O11W 0.074(14) 0.051(12) 0.109(17) -0.041(12) 0.013(13) -0.010(10)
O12W 0.086(15) 0.047(11) 0.080(14) -0.012(10) -0.001(12) -0.030(11)
O13W 0.097(18) 0.074(15) 0.14(2) -0.009(14) -0.081(18) -0.008(13)
O14W 0.17(3) 0.13(2) 0.22(3) -0.11(2) -0.16(3) 0.041(19)
N100 0.037(10) 0.027(9) 0.034(10) -0.014(8) -0.018(9) 0.005(8)
C101 0.029(12) 0.040(12) 0.022(10) -0.004(9) -0.006(9) -0.001(10)
C102 0.027(11) 0.019(10) 0.034(11) -0.010(9) -0.002(9) -0.005(8)
C103 0.047(13) 0.026(11) 0.006(8) 0.009(8) 0.003(9) -0.014(10)
C104 0.027(11) 0.036(12) 0.020(10) -0.009(9) 0.011(9) -0.002(9)
C105 0.061(16) 0.025(11) 0.036(12) -0.009(10) -0.022(12) -0.001(10)
C106 0.047(14) 0.022(11) 0.056(15) -0.003(10) -0.028(13) -0.001(10)
C107 0.032(12) 0.029(11) 0.032(12) 0.008(9) -0.013(10) -0.012(9)
C108 0.043(13) 0.031(11) 0.006(8) 0.003(8) -0.004(9) -0.007(9)
N109 0.042(11) 0.019(8) 0.027(9) -0.005(7) -0.009(8) -0.007(7)
N200 0.049(13) 0.066(14) 0.056(13) -0.005(12) -0.022(11) -0.030(11)
C201 0.027(12) 0.044(13) 0.038(12) -0.012(11) -0.013(10) -0.012(10)
C202 0.027(12) 0.063(16) 0.030(12) -0.024(12) 0.024(10) -0.030(11)
C203 0.040(13) 0.020(10) 0.019(10) -0.001(8) 0.003(9) 0.002(9)
C204 0.052(15) 0.036(12) 0.034(12) -0.019(10) -0.014(11) 0.002(11)
C205 0.070(18) 0.034(13) 0.032(12) -0.021(11) 0.000(12) -0.005(12)
C206 0.07(2) 0.16(4) 0.14(3) -0.14(3) -0.05(2) 0.04(2)
C207 0.07(2) 0.11(3) 0.060(18) -0.051(19) 0.013(16) -0.04(2)
C208 0.08(2) 0.21(4) 0.08(2) -0.11(3) 0.01(2) -0.05(3)
N209 0.044(17) 0.35(6) 0.16(3) -0.21(4) 0.01(2) -0.03(3)
|
1101000.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101000.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101000
loop_
_publ_author_name
'Hashimoto, Masao'
'Tajima, Fukue'
'Eda, Kazuo'
'Yamamura, Kimiaki'
'Okazaki, Tadashi'
_publ_section_title
;
Exploration of plastic-like phases in alkylurea systems.
A thermal and X-ray study
;
_journal_issue 1-3
_journal_name_full 'Journal of Molecular Structure'
_journal_page_first 23
_journal_page_last 33
_journal_paper_doi 10.1016/j.molstruc.2004.08.008
_journal_volume 734
_journal_year 2005
_chemical_formula_moiety 'C9 H20 N2 O'
_chemical_formula_sum 'C9 H20 N2 O'
_chemical_formula_weight 172.27
_chemical_melting_point 374.6
_chemical_name_common n-octylurea
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_cell_angle_alpha 90.00
_cell_angle_beta 93.17(3)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 16.407(18)
_cell_length_b 7.558(9)
_cell_length_c 9.321(11)
_cell_measurement_reflns_used 635
_cell_measurement_temperature 360(2)
_cell_measurement_theta_max 22.561
_cell_measurement_theta_min 2.968
_cell_volume 1154(2)
_diffrn_ambient_temperature 360(2)
_diffrn_measured_fraction_theta_full 0.674
_diffrn_measured_fraction_theta_max 0.674
_diffrn_measurement_device_type 'CCD area detector'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0697
_diffrn_reflns_av_sigmaI/netI 0.1026
_diffrn_reflns_limit_h_max 15
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_k_max 9
_diffrn_reflns_limit_k_min -9
_diffrn_reflns_limit_l_max 5
_diffrn_reflns_limit_l_min -11
_diffrn_reflns_number 2754
_diffrn_reflns_theta_full 27.20
_diffrn_reflns_theta_max 27.20
_diffrn_reflns_theta_min 2.49
_exptl_absorpt_coefficient_mu 0.065
_exptl_absorpt_correction_T_max 0.9820
_exptl_absorpt_correction_T_min 0.0382
_exptl_absorpt_correction_type empirical
_exptl_absorpt_process_details 'program SADABS ver. 2.03(Sheldrick)'
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 0.992
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 384
_exptl_crystal_size_max 0.53
_exptl_crystal_size_mid 0.41
_exptl_crystal_size_min 0.28
_refine_diff_density_max 0.306
_refine_diff_density_min -0.203
_refine_diff_density_rms 0.084
_refine_ls_extinction_coef ?
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 0.781
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 122
_refine_ls_number_reflns 1734
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 0.781
_refine_ls_R_factor_all 0.2218
_refine_ls_R_factor_gt 0.1206
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.2751
_refine_ls_wR_factor_ref 0.3131
_reflns_number_gt 561
_reflns_number_total 1734
_reflns_threshold_expression >2sigma(I)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 1101000
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6362(4) 0.5016(7) 0.0477(5) 0.149(3) Uani 1 1 d . . .
H1A H 0.5934 0.5555 -0.0137 0.178 Uiso 1 1 calc R . .
H1B H 0.6752 0.4486 -0.0139 0.178 Uiso 1 1 calc R . .
C2 C 0.6768(5) 0.6381(8) 0.1339(6) 0.156(3) Uani 1 1 d . . .
H2A H 0.7188 0.5832 0.1962 0.187 Uiso 1 1 calc R . .
H2B H 0.6374 0.6910 0.1949 0.187 Uiso 1 1 calc R . .
C3 C 0.7149(5) 0.7812(9) 0.0509(7) 0.177(3) Uani 1 1 d . . .
H3A H 0.7507 0.7273 -0.0160 0.212 Uiso 1 1 calc R . .
H3B H 0.6721 0.8427 -0.0052 0.212 Uiso 1 1 calc R . .
C4 C 0.7626(6) 0.9135(12) 0.1386(7) 0.198(4) Uani 1 1 d . . .
H4A H 0.7256 0.9739 0.1999 0.237 Uiso 1 1 calc R . .
H4B H 0.8021 0.8505 0.2009 0.237 Uiso 1 1 calc R . .
C5 C 0.8063(7) 1.0476(14) 0.0589(10) 0.249(5) Uani 1 1 d . . .
H5A H 0.8437 0.9876 -0.0018 0.299 Uiso 1 1 calc R . .
H5B H 0.7670 1.1105 -0.0036 0.299 Uiso 1 1 calc R . .
C6 C 0.8524(9) 1.1769(18) 0.1463(14) 0.306(7) Uani 1 1 d . . .
H6A H 0.8147 1.2284 0.2112 0.367 Uiso 1 1 calc R . .
H6B H 0.8924 1.1113 0.2054 0.367 Uiso 1 1 calc R . .
C7 C 0.8939(11) 1.318(3) 0.0854(19) 0.348(10) Uani 1 1 d . . .
C8A C 0.936(2) 1.451(4) 0.181(3) 0.205(11) Uani 0.35 1 d P . .
C8B C 0.979(2) 1.278(8) 0.128(6) 0.54(4) Uani 0.65 1 d P . .
C1U C 0.5651(3) 0.2237(7) 0.0761(4) 0.117(2) Uani 1 1 d . . .
N1 N 0.6008(3) 0.3643(6) 0.1321(4) 0.130(2) Uani 1 1 d . . .
N2 N 0.5355(3) 0.1071(5) 0.1659(3) 0.133(2) Uani 1 1 d . . .
H3 H 0.5116 0.0130 0.1330 0.160 Uiso 1 1 calc R . .
H2 H 0.5401 0.1256 0.2571 0.160 Uiso 1 1 calc R . .
O1 O 0.5594(2) 0.2010(4) -0.0577(2) 0.1253(17) Uani 1 1 d . . .
H1 H 0.608(3) 0.388(5) 0.232(5) 0.121(14) Uiso 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.260(8) 0.126(4) 0.061(3) -0.003(3) 0.010(4) -0.026(4)
C2 0.234(9) 0.154(5) 0.080(4) -0.003(4) 0.011(4) -0.027(5)
C3 0.298(10) 0.142(5) 0.091(4) -0.007(4) 0.023(5) -0.047(6)
C4 0.284(11) 0.188(7) 0.121(5) -0.008(6) 0.014(6) -0.055(7)
C5 0.364(15) 0.230(9) 0.156(7) -0.011(7) 0.040(8) -0.125(10)
C6 0.43(2) 0.289(13) 0.201(12) -0.009(10) 0.027(12) -0.168(14)
C7 0.38(3) 0.42(3) 0.246(16) 0.029(14) 0.051(18) -0.14(2)
C8A 0.08(3) 0.30(3) 0.22(3) -0.06(2) -0.060(17) -0.04(2)
C8B 0.27(5) 0.66(7) 0.70(7) 0.28(6) 0.14(5) 0.05(5)
C1U 0.213(7) 0.102(3) 0.037(2) -0.003(2) 0.007(3) 0.007(4)
N1 0.237(6) 0.123(3) 0.0306(18) -0.009(2) 0.010(2) -0.028(3)
N2 0.256(6) 0.119(3) 0.0249(16) 0.0054(17) 0.009(2) -0.021(3)
O1 0.233(5) 0.125(2) 0.0166(13) -0.0048(13) -0.0044(16) -0.012(2)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 113.3(4) . . ?
N1 C1 H1A 108.9 . . ?
C2 C1 H1A 108.9 . . ?
N1 C1 H1B 108.9 . . ?
C2 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
C1 C2 C3 115.0(5) . . ?
C1 C2 H2A 108.5 . . ?
C3 C2 H2A 108.5 . . ?
C1 C2 H2B 108.5 . . ?
C3 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
C4 C3 C2 115.2(6) . . ?
C4 C3 H3A 108.5 . . ?
C2 C3 H3A 108.5 . . ?
C4 C3 H3B 108.5 . . ?
C2 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
C5 C4 C3 116.3(7) . . ?
C5 C4 H4A 108.2 . . ?
C3 C4 H4A 108.2 . . ?
C5 C4 H4B 108.2 . . ?
C3 C4 H4B 108.2 . . ?
H4A C4 H4B 107.4 . . ?
C6 C5 C4 115.7(9) . . ?
C6 C5 H5A 108.4 . . ?
C4 C5 H5A 108.4 . . ?
C6 C5 H5B 108.4 . . ?
C4 C5 H5B 108.4 . . ?
H5A C5 H5B 107.4 . . ?
C7 C6 C5 122.2(13) . . ?
C7 C6 H6A 106.8 . . ?
C5 C6 H6A 106.8 . . ?
C7 C6 H6B 106.8 . . ?
C5 C6 H6B 106.8 . . ?
H6A C6 H6B 106.6 . . ?
C6 C7 C8B 102(3) . . ?
C6 C7 C8A 119.4(18) . . ?
C8B C7 C8A 64(3) . . ?
O1 C1U N1 120.9(4) . . ?
O1 C1U N2 121.7(5) . . ?
N1 C1U N2 117.4(4) . . ?
C1U N1 C1 123.5(4) . . ?
C1U N1 H1 125(3) . . ?
C1 N1 H1 112(3) . . ?
C1U N2 H3 120.0 . . ?
C1U N2 H2 120.0 . . ?
H3 N2 H2 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.443(6) . ?
C1 C2 1.448(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.487(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.487(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.468(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.456(12) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.401(18) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8B 1.46(4) . ?
C7 C8A 1.49(2) . ?
C1U O1 1.257(5) . ?
C1U N1 1.308(6) . ?
C1U N2 1.326(5) . ?
N1 H1 0.95(5) . ?
N2 H3 0.8600 . ?
N2 H2 0.8600 . ?
|
1101001.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101001.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101001
loop_
_publ_author_name
'Hashimoto, Masao'
'Tajima, Fukue'
'Eda, Kazuo'
'Yamamura, Kimiaki'
'Okazaki, Tadashi'
_publ_section_title
;
Exploration of plastic-like phases in alkylurea systems.
A thermal and X-ray study
;
_journal_issue 1-3
_journal_name_full 'Journal of Molecular Structure'
_journal_page_first 23
_journal_page_last 33
_journal_paper_doi 10.1016/j.molstruc.2004.08.008
_journal_volume 734
_journal_year 2005
_chemical_formula_moiety 'C9 H20 N2 O'
_chemical_formula_sum 'C9 H20 N2 O'
_chemical_formula_weight 172.27
_chemical_melting_point 374.6
_chemical_name_common n-octylurea
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_cell_angle_alpha 90.00
_cell_angle_beta 97.939(4)
_cell_angle_gamma 90.00
_cell_formula_units_Z 8
_cell_length_a 32.020(6)
_cell_length_b 7.4123(14)
_cell_length_c 9.3147(17)
_cell_measurement_reflns_used 1809
_cell_measurement_temperature 299(2)
_cell_measurement_theta_max 24.741
_cell_measurement_theta_min 2.569
_cell_volume 2189.6(7)
_diffrn_ambient_temperature 299(2)
_diffrn_measurement_device_type 'CCD area detector'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0324
_diffrn_reflns_av_sigmaI/netI 0.0342
_diffrn_reflns_limit_h_max 41
_diffrn_reflns_limit_h_min -40
_diffrn_reflns_limit_k_max 9
_diffrn_reflns_limit_k_min -8
_diffrn_reflns_limit_l_max 10
_diffrn_reflns_limit_l_min -12
_diffrn_reflns_number 6149
_diffrn_reflns_theta_max 27.42
_diffrn_reflns_theta_min 2.57
_exptl_absorpt_coefficient_mu 0.069
_exptl_absorpt_correction_T_max 1.000000
_exptl_absorpt_correction_T_min 0.459716
_exptl_absorpt_correction_type empirical
_exptl_absorpt_process_details 'program SADABS ver. 2.03(Sheldrick)'
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 1.045
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 768
_exptl_crystal_size_max 0.58
_exptl_crystal_size_mid 0.38
_exptl_crystal_size_min 0.22
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 0.955
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 189
_refine_ls_number_reflns 2283
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 0.955
_refine_ls_R_factor_all 0.0930
_refine_ls_R_factor_gt 0.0607
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1106P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1587
_refine_ls_wR_factor_ref 0.1725
_reflns_number_gt 1396
_reflns_number_total 2283
_reflns_threshold_expression >2sigma(I)
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_database_code 1101001
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1U C 0.71628(5) 1.0209(2) 0.55221(17) 0.0447(4) Uani 1 1 d . . .
C1 C 0.68149(7) 0.7293(3) 0.49994(19) 0.0519(5) Uani 1 1 d . . .
C2 C 0.66055(7) 0.5838(2) 0.5786(2) 0.0532(5) Uani 1 1 d . . .
C3 C 0.64135(7) 0.4362(3) 0.4783(2) 0.0568(5) Uani 1 1 d . . .
C4 C 0.61843(7) 0.2922(3) 0.5529(2) 0.0588(5) Uani 1 1 d . . .
C5 C 0.59783(7) 0.1490(3) 0.4503(2) 0.0628(6) Uani 1 1 d . . .
C6 C 0.57598(8) 0.0012(3) 0.5243(3) 0.0683(6) Uani 1 1 d . . .
C7 C 0.55401(10) -0.1380(4) 0.4219(3) 0.0869(8) Uani 1 1 d . . .
C8 C 0.53278(12) -0.2855(5) 0.4965(5) 0.1163(12) Uani 1 1 d . . .
H1 H 0.6950(5) 0.859(2) 0.684(2) 0.056(5) Uiso 1 1 d . . .
H2 H 0.7281(5) 1.118(2) 0.739(2) 0.056(5) Uiso 1 1 d . . .
H3 H 0.7432(6) 1.232(3) 0.632(2) 0.057(6) Uiso 1 1 d . . .
H1B H 0.6619(6) 0.780(3) 0.427(2) 0.072(6) Uiso 1 1 d . . .
H2B H 0.6397(7) 0.639(3) 0.625(3) 0.089(7) Uiso 1 1 d . . .
H3B H 0.6216(7) 0.488(3) 0.410(3) 0.082(7) Uiso 1 1 d . . .
H4B H 0.5967(7) 0.349(3) 0.604(3) 0.086(7) Uiso 1 1 d . . .
H5B H 0.5767(6) 0.208(3) 0.380(3) 0.076(6) Uiso 1 1 d . . .
H6B H 0.5563(7) 0.059(3) 0.575(3) 0.087(8) Uiso 1 1 d . . .
H7B H 0.5326(8) -0.068(4) 0.361(3) 0.112(10) Uiso 1 1 d . . .
H8C H 0.5123(11) -0.235(4) 0.550(4) 0.150(14) Uiso 1 1 d . . .
H1A H 0.7036(6) 0.675(3) 0.449(2) 0.073(6) Uiso 1 1 d . . .
H2A H 0.6836(6) 0.536(3) 0.651(3) 0.073(6) Uiso 1 1 d . . .
H3A H 0.6642(6) 0.379(3) 0.431(2) 0.069(6) Uiso 1 1 d . . .
H4A H 0.6387(6) 0.232(3) 0.627(2) 0.076(6) Uiso 1 1 d . . .
H5A H 0.6200(7) 0.092(3) 0.397(3) 0.095(8) Uiso 1 1 d . . .
H6A H 0.5976(8) -0.060(3) 0.593(3) 0.092(8) Uiso 1 1 d . . .
H7A H 0.5746(9) -0.192(4) 0.372(4) 0.124(11) Uiso 1 1 d . . .
H8B H 0.5184(10) -0.371(5) 0.420(4) 0.139(11) Uiso 1 1 d . . .
H8A H 0.5518(12) -0.358(6) 0.581(5) 0.180(16) Uiso 1 1 d . . .
N1 N 0.69802(5) 0.8721(2) 0.59729(16) 0.0519(4) Uani 1 1 d . . .
N2 N 0.73089(6) 1.1411(2) 0.65353(17) 0.0590(5) Uani 1 1 d . . .
O1 O 0.71964(4) 1.04442(16) 0.42179(12) 0.0570(4) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1U 0.0639(10) 0.0438(10) 0.0283(9) 0.0001(7) 0.0131(7) 0.0002(7)
C1 0.0747(12) 0.0479(11) 0.0350(10) -0.0007(8) 0.0138(9) -0.0050(9)
C2 0.0747(12) 0.0494(11) 0.0379(10) 0.0006(8) 0.0157(9) -0.0048(9)
C3 0.0788(13) 0.0499(12) 0.0435(11) 0.0000(8) 0.0148(10) -0.0040(10)
C4 0.0789(13) 0.0507(11) 0.0489(11) 0.0003(9) 0.0168(10) -0.0057(10)
C5 0.0792(14) 0.0542(13) 0.0559(12) -0.0001(10) 0.0122(11) -0.0079(10)
C6 0.0782(14) 0.0549(13) 0.0735(15) 0.0044(11) 0.0169(12) -0.0061(11)
C7 0.0926(18) 0.0647(16) 0.103(2) -0.0050(14) 0.0137(16) -0.0202(14)
C8 0.109(2) 0.080(2) 0.162(4) 0.010(2) 0.027(3) -0.0309(18)
N1 0.0822(11) 0.0495(9) 0.0266(8) 0.0012(6) 0.0166(7) -0.0101(7)
N2 0.0974(12) 0.0561(10) 0.0259(8) -0.0008(7) 0.0168(8) -0.0217(9)
O1 0.0971(10) 0.0531(8) 0.0243(7) -0.0003(5) 0.0212(6) -0.0102(6)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
|
1101002.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101002.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101002
loop_
_publ_author_name
'Hashimoto, Masao'
'Tajima, Fukue'
'Eda, Kazuo'
'Yamamura, Kimiaki'
'Okazaki, Tadashi'
_publ_section_title
;
Exploration of plastic-like phases in alkylurea systems.
A thermal and X-ray study
;
_journal_issue 1-3
_journal_name_full 'Journal of Molecular Structure'
_journal_page_first 23
_journal_page_last 33
_journal_paper_doi 10.1016/j.molstruc.2004.08.008
_journal_volume 734
_journal_year 2005
_chemical_formula_moiety 'C10 H22 N2 O'
_chemical_formula_sum 'C10 H22 N2 O'
_chemical_formula_weight 186.30
_chemical_melting_point 380.3
_chemical_name_common n-nonylurea
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_cell_angle_alpha 90.00
_cell_angle_beta 103.726(4)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 17.774(4)
_cell_length_b 7.4623(16)
_cell_length_c 9.264(2)
_cell_measurement_reflns_used 1698
_cell_measurement_temperature 297(2)
_cell_measurement_theta_max 25.411
_cell_measurement_theta_min 2.291
_cell_volume 1193.7(5)
_diffrn_ambient_temperature 297(2)
_diffrn_measurement_device_type 'CCD area detector'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0350
_diffrn_reflns_av_sigmaI/netI 0.0444
_diffrn_reflns_limit_h_max 18
_diffrn_reflns_limit_h_min -22
_diffrn_reflns_limit_k_max 9
_diffrn_reflns_limit_k_min -8
_diffrn_reflns_limit_l_max 11
_diffrn_reflns_limit_l_min -11
_diffrn_reflns_number 6431
_diffrn_reflns_theta_max 27.22
_diffrn_reflns_theta_min 2.36
_exptl_absorpt_coefficient_mu 0.067
_exptl_absorpt_correction_T_max 1.000000
_exptl_absorpt_correction_T_min 0.622427
_exptl_absorpt_correction_type empirical
_exptl_absorpt_process_details 'program SADABS ver. 2.03(Sheldrick)'
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 1.037
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 416
_exptl_crystal_size_max 0.58
_exptl_crystal_size_mid 0.44
_exptl_crystal_size_min 0.07
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 0.856
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 206
_refine_ls_number_reflns 2447
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 0.856
_refine_ls_R_factor_all 0.1056
_refine_ls_R_factor_gt 0.0566
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1033P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1357
_refine_ls_wR_factor_ref 0.1549
_reflns_number_gt 1372
_reflns_number_total 2447
_reflns_threshold_expression >2sigma(I)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 1101002
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.37584(13) 0.0165(3) 0.47572(19) 0.0457(5) Uani 1 1 d . . .
C2 C 0.33505(13) 0.1577(3) 0.5446(2) 0.0478(5) Uani 1 1 d . . .
C3 C 0.30304(14) 0.3072(3) 0.4381(2) 0.0501(5) Uani 1 1 d . . .
C4 C 0.25778(14) 0.4468(3) 0.5010(2) 0.0531(5) Uani 1 1 d . . .
C5 C 0.22443(14) 0.5938(3) 0.3920(2) 0.0550(5) Uani 1 1 d . . .
C6 C 0.17866(17) 0.7318(3) 0.4533(3) 0.0635(6) Uani 1 1 d . . .
C7 C 0.14441(15) 0.8794(3) 0.3473(3) 0.0655(6) Uani 1 1 d . . .
C8 C 0.0990(2) 1.0170(4) 0.4100(4) 0.0951(10) Uani 1 1 d . . .
C9 C 0.0649(3) 1.1621(6) 0.3028(7) 0.1347(17) Uani 1 1 d . . .
C1U C 0.43831(10) -0.2739(2) 0.54114(17) 0.0396(4) Uani 1 1 d . . .
H1 H 0.3979(12) -0.120(3) 0.664(3) 0.064(6) Uiso 1 1 d . . .
H2 H 0.4593(11) -0.374(3) 0.737(2) 0.056(6) Uiso 1 1 d . . .
H3 H 0.4914(11) -0.491(3) 0.628(2) 0.054(6) Uiso 1 1 d . . .
H1A H 0.3417(11) -0.031(3) 0.388(2) 0.066(6) Uiso 1 1 d . . .
H2A H 0.2933(11) 0.106(3) 0.579(2) 0.049(5) Uiso 1 1 d . . .
H3A H 0.2714(12) 0.263(3) 0.353(2) 0.063(6) Uiso 1 1 d . . .
H4A H 0.2163(12) 0.390(3) 0.535(2) 0.060(6) Uiso 1 1 d . . .
H5A H 0.1868(12) 0.543(3) 0.304(2) 0.067(6) Uiso 1 1 d . . .
H6A H 0.1349(14) 0.679(3) 0.482(3) 0.084(8) Uiso 1 1 d . . .
H7A H 0.1064(15) 0.821(3) 0.255(3) 0.092(8) Uiso 1 1 d . . .
H8A H 0.0589(16) 0.953(4) 0.444(3) 0.106(10) Uiso 1 1 d . . .
H9A H 0.033(3) 1.222(6) 0.335(5) 0.18(2) Uiso 1 1 d . . .
H1B H 0.4182(12) 0.072(3) 0.438(2) 0.059(6) Uiso 1 1 d . . .
H2B H 0.3727(11) 0.193(3) 0.633(2) 0.065(6) Uiso 1 1 d . . .
H3B H 0.3471(11) 0.362(3) 0.404(2) 0.060(6) Uiso 1 1 d . . .
H4B H 0.2942(13) 0.494(3) 0.589(3) 0.079(7) Uiso 1 1 d . . .
H5B H 0.2692(13) 0.658(3) 0.356(2) 0.074(7) Uiso 1 1 d . . .
H6B H 0.2096(15) 0.774(4) 0.535(3) 0.092(9) Uiso 1 1 d . . .
H7B H 0.1874(13) 0.945(3) 0.317(2) 0.075(7) Uiso 1 1 d . . .
H8B H 0.1345(18) 1.064(5) 0.495(4) 0.125(13) Uiso 1 1 d . . .
H9B H 0.023(3) 1.103(6) 0.202(5) 0.172(17) Uiso 1 1 d . . .
H9C H 0.101(2) 1.228(6) 0.257(5) 0.18(2) Uiso 1 1 d . . .
N1 N 0.40476(9) -0.1267(2) 0.57970(16) 0.0456(4) Uani 1 1 d . . .
N2 N 0.46372(11) -0.3946(2) 0.64786(16) 0.0541(5) Uani 1 1 d . . .
O1 O 0.44486(7) -0.29673(16) 0.41142(11) 0.0500(4) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0682(13) 0.0400(11) 0.0297(9) 0.0020(8) 0.0134(9) 0.0066(9)
C2 0.0691(14) 0.0419(12) 0.0344(9) 0.0011(8) 0.0162(9) 0.0060(9)
C3 0.0731(14) 0.0410(12) 0.0368(10) -0.0005(9) 0.0139(9) 0.0053(10)
C4 0.0741(15) 0.0437(12) 0.0431(11) 0.0026(9) 0.0174(10) 0.0073(10)
C5 0.0732(15) 0.0443(12) 0.0469(11) 0.0026(9) 0.0134(10) 0.0058(10)
C6 0.0817(17) 0.0516(14) 0.0591(14) 0.0019(11) 0.0206(12) 0.0108(12)
C7 0.0703(15) 0.0511(14) 0.0746(15) 0.0078(12) 0.0163(12) 0.0072(11)
C8 0.095(2) 0.068(2) 0.125(3) 0.0033(19) 0.030(2) 0.0267(17)
C9 0.116(3) 0.077(3) 0.198(5) 0.026(3) 0.010(3) 0.041(2)
C1U 0.0579(11) 0.0380(10) 0.0240(8) 0.0001(7) 0.0117(7) 0.0011(8)
N1 0.0757(11) 0.0388(9) 0.0243(7) 0.0003(6) 0.0158(7) 0.0119(7)
N2 0.0933(13) 0.0473(10) 0.0245(8) 0.0048(7) 0.0196(8) 0.0210(9)
O1 0.0897(10) 0.0410(8) 0.0233(6) 0.0013(5) 0.0211(6) 0.0107(7)
|
1101003.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-14 17:31:13 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277831 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/10/1101003.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101003
loop_
_publ_author_name
'Kazuo Eda'
'Yuichi Iriki'
_journal_name_full 'Chemistry Letters'
_chemical_formula_sum 'C40 Mo36 N8 O142'
_chemical_formula_weight 6318.32
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_symmetry_cell_setting triclinic
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_cell_angle_alpha 70.538(2)
_cell_angle_beta 85.632(3)
_cell_angle_gamma 123.229(2)
_cell_formula_units_Z 1
_cell_length_a 19.386(3)
_cell_length_b 14.7539(18)
_cell_length_c 18.465(2)
_cell_measurement_reflns_used 7005
_cell_measurement_temperature 193(2)
_cell_measurement_theta_max 27.392
_cell_measurement_theta_min 2.331
_cell_volume 3934.9(9)
_diffrn_ambient_temperature 193(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type 'CCD area detector'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0583
_diffrn_reflns_av_sigmaI/netI 0.1223
_diffrn_reflns_limit_h_max 24
_diffrn_reflns_limit_h_min -25
_diffrn_reflns_limit_k_max 18
_diffrn_reflns_limit_k_min -16
_diffrn_reflns_limit_l_max 23
_diffrn_reflns_limit_l_min -10
_diffrn_reflns_number 23092
_diffrn_reflns_theta_max 27.49
_diffrn_reflns_theta_min 1.66
_diffrn_standards_decay_% ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_number ?
_exptl_absorpt_coefficient_mu 2.878
_exptl_absorpt_correction_T_max 0.9186
_exptl_absorpt_correction_T_min 0.2695
_exptl_absorpt_correction_type empirical
_exptl_absorpt_process_details 'program SADABS ver. 2.03(Sheldrick)'
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 2.666
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description ?
_exptl_crystal_F_000 2944
_exptl_crystal_size_max 0.08
_exptl_crystal_size_mid 0.03
_exptl_crystal_size_min 0.03
_refine_ls_extinction_coef ?
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 0.968
_refine_ls_hydrogen_treatment undef
_refine_ls_matrix_type full
_refine_ls_number_parameters 998
_refine_ls_number_reflns 15767
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 0.968
_refine_ls_R_factor_all 0.1183
_refine_ls_R_factor_gt 0.0773
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1308P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1894
_refine_ls_wR_factor_ref 0.2184
_reflns_number_gt 9841
_reflns_number_total 15767
_reflns_threshold_expression >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_database_code 1101003
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo11 Mo 0.71289(7) 1.02780(10) 0.05193(7) 0.0122(3) Uani 1 1 d . . .
Mo12 Mo 0.48522(7) 0.84538(10) 0.22773(7) 0.0122(3) Uani 1 1 d . . .
Mo13 Mo 0.54315(7) 0.84088(10) 0.42279(8) 0.0127(3) Uani 1 1 d . . .
Mo14 Mo 0.79679(8) 1.08957(10) 0.35700(8) 0.0143(3) Uani 1 1 d . . .
Mo15 Mo 0.89685(7) 1.14872(10) 0.14738(8) 0.0142(3) Uani 1 1 d . . .
Mo16 Mo 0.68370(7) 1.00119(10) 0.23690(7) 0.0124(3) Uani 1 1 d . . .
Mo17 Mo 0.94982(7) 1.15637(10) -0.05446(8) 0.0143(3) Uani 1 1 d . . .
Mo18 Mo 0.30964(7) 0.64498(11) 0.44141(8) 0.0151(3) Uani 1 1 d . . .
Mo21 Mo 0.63208(7) 0.79488(10) 0.01591(7) 0.0122(3) Uani 1 1 d . . .
Mo22 Mo 0.40568(7) 0.61073(10) 0.19500(7) 0.0119(3) Uani 1 1 d . . .
Mo23 Mo 0.38443(8) 0.34477(10) 0.35381(8) 0.0136(3) Uani 1 1 d . . .
Mo24 Mo 0.55497(7) 0.31830(10) 0.26837(8) 0.0136(3) Uani 1 1 d . . .
Mo25 Mo 0.72671(8) 0.61978(11) 0.07828(8) 0.0152(3) Uani 1 1 d . . .
Mo26 Mo 0.52441(7) 0.52074(10) 0.16638(7) 0.0119(3) Uani 1 1 d . . .
Mo27 Mo 0.86658(8) 0.92250(11) -0.10156(8) 0.0156(3) Uani 1 1 d . . .
Mo28 Mo 0.22774(7) 0.39834(10) 0.40982(8) 0.0149(3) Uani 1 1 d . . .
Mo31 Mo 0.61094(7) 0.74955(10) 0.21593(7) 0.0115(3) Uani 1 1 d . . .
Mo41 Mo 0.65333(8) 0.95897(10) 0.56688(8) 0.0132(3) Uani 1 1 d . . .
O101 O 0.6159(6) 0.9237(9) 0.1673(6) 0.016(2) Uani 1 1 d . . .
O201 O 0.5303(6) 0.6718(8) 0.1321(6) 0.016(2) Uani 1 1 d . . .
O102 O 0.5553(6) 0.8820(8) 0.3000(6) 0.015(2) Uani 1 1 d . . .
O202 O 0.4204(5) 0.4835(8) 0.2405(5) 0.0101(19) Uani 1 1 d . . .
O103 O 0.6685(6) 0.9741(8) 0.3509(6) 0.013(2) Uiso 1 1 d . . .
O203 O 0.4757(6) 0.3752(8) 0.2689(6) 0.012(2) Uiso 1 1 d . . .
O104 O 0.8014(6) 1.0633(9) 0.2551(6) 0.017(2) Uani 1 1 d . . .
O204 O 0.6055(6) 0.4773(8) 0.1658(6) 0.015(2) Uani 1 1 d . . .
O105 O 0.7684(6) 1.0512(8) 0.1358(6) 0.014(2) Uani 1 1 d . . .
O205 O 0.6341(5) 0.6568(8) 0.0727(6) 0.013(2) Uani 1 1 d . . .
O106 O 0.8109(6) 1.0893(8) -0.0160(6) 0.015(2) Uani 1 1 d . . .
O206 O 0.7342(6) 0.8753(8) -0.0502(6) 0.017(2) Uani 1 1 d . . .
O107 O 0.9368(6) 1.1541(9) 0.0496(6) 0.018(2) Uani 1 1 d . . .
O207 O 0.7966(6) 0.7520(8) -0.0256(6) 0.017(2) Uani 1 1 d . . .
O108 O 0.3898(6) 0.7542(9) 0.3103(6) 0.020(2) Uani 1 1 d . . .
O208 O 0.3176(6) 0.5332(8) 0.2808(6) 0.018(2) Uani 1 1 d . . .
O109 O 0.4251(6) 0.7612(9) 0.4435(6) 0.021(2) Uani 1 1 d . . .
O209 O 0.2900(6) 0.3372(9) 0.3856(7) 0.021(2) Uani 1 1 d . . .
O111 O 0.7004(6) 1.1368(8) 0.0224(6) 0.020(2) Uani 1 1 d . . .
O211 O 0.5639(7) 0.7404(10) -0.0350(7) 0.026(3) Uani 1 1 d . . .
O012 O 0.6915(6) 0.8480(9) 0.1112(6) 0.017(2) Uani 1 1 d . . .
O013 O 0.6288(5) 0.9218(8) 0.0131(6) 0.016(2) Uani 1 1 d . . .
O121 O 0.4968(6) 0.9752(8) 0.1811(6) 0.017(2) Uani 1 1 d . . .
O221 O 0.3632(6) 0.5774(9) 0.1237(6) 0.016(2) Uani 1 1 d . . .
O022 O 0.4964(5) 0.6919(8) 0.2631(5) 0.0109(19) Uani 1 1 d . . .
O023 O 0.4455(6) 0.7742(8) 0.1563(6) 0.015(2) Uani 1 1 d . . .
O131 O 0.5369(6) 1.0070(9) 0.3742(6) 0.020(2) Uani 1 1 d . . .
O231 O 0.3038(7) 0.2367(9) 0.2824(7) 0.029(3) Uani 1 1 d . . .
O132 O 0.5478(7) 0.7238(8) 0.4465(6) 0.021(2) Uani 1 1 d . . .
O232 O 0.4514(7) 0.4340(10) 0.3918(6) 0.025(2) Uani 1 1 d . . .
O133 O 0.5656(6) 0.8812(9) 0.5009(6) 0.019(2) Uani 1 1 d . . .
O233 O 0.3536(6) 0.2028(9) 0.4184(6) 0.018(2) Uani 1 1 d . . .
O141 O 0.8074(7) 1.2196(9) 0.3135(7) 0.025(2) Uani 1 1 d . . .
O241 O 0.4664(7) 0.2381(9) 0.1885(7) 0.027(3) Uani 1 1 d . . .
O142 O 0.7642(7) 0.8968(10) 0.4154(7) 0.030(3) Uani 1 1 d . . .
O242 O 0.6141(7) 0.3821(9) 0.3241(7) 0.026(3) Uani 1 1 d . . .
O143 O 0.8987(7) 1.1370(10) 0.3502(7) 0.027(3) Uani 1 1 d . . .
O243 O 0.6151(6) 0.2885(8) 0.2220(6) 0.022(2) Uani 1 1 d . . .
O144 O 0.7396(6) 1.0316(8) 0.4683(6) 0.017(2) Uani 1 1 d . . .
O244 O 0.4587(6) 0.1676(8) 0.3465(6) 0.018(2) Uani 1 1 d . . .
O151 O 0.9115(6) 1.2823(8) 0.1148(7) 0.024(3) Uani 1 1 d . . .
O251 O 0.6488(7) 0.5240(10) 0.0007(7) 0.030(3) Uani 1 1 d . . .
O152 O 0.8607(7) 0.9536(9) 0.1892(6) 0.023(2) Uani 1 1 d . . .
O252 O 0.7673(6) 0.6827(9) 0.1410(6) 0.023(2) Uani 1 1 d . . .
O153 O 0.9765(6) 1.1737(9) 0.1892(6) 0.026(3) Uani 1 1 d . . .
O253 O 0.7583(7) 0.5322(10) 0.0876(7) 0.029(3) Uani 1 1 d . . .
O161 O 0.6912(6) 1.1273(8) 0.2012(6) 0.018(2) Uani 1 1 d . . .
O261 O 0.4677(6) 0.4593(9) 0.1111(6) 0.020(2) Uani 1 1 d . . .
O162 O 0.6656(6) 0.8170(8) 0.2742(6) 0.013(2) Uani 1 1 d . . .
O262 O 0.5998(6) 0.6176(8) 0.2414(6) 0.012(2) Uani 1 1 d . . .
O171 O 0.9863(7) 1.3000(9) -0.1142(6) 0.024(2) Uani 1 1 d . . .
O271 O 0.8470(7) 0.9175(9) -0.1875(6) 0.023(2) Uani 1 1 d . . .
O072 O 0.8715(6) 0.9382(8) 0.0273(6) 0.016(2) Uani 1 1 d . . .
O173 O 1.0396(6) 1.1591(9) -0.0661(6) 0.021(2) Uani 1 1 d . . .
O273 O 0.9676(7) 0.9554(9) -0.1145(7) 0.027(3) Uani 1 1 d . . .
O074 O 0.9006(6) 1.0776(8) -0.1215(6) 0.015(2) Uani 1 1 d . . .
O181 O 0.2650(7) 0.7179(10) 0.4339(7) 0.026(3) Uani 1 1 d . . .
O281 O 0.1381(7) 0.3213(9) 0.3840(7) 0.024(2) Uani 1 1 d . . .
O082 O 0.3719(6) 0.5447(8) 0.4214(6) 0.015(2) Uiso 1 1 d . . .
O183 O 0.2726(6) 0.5505(9) 0.5413(6) 0.024(2) Uani 1 1 d . . .
O283 O 0.1954(6) 0.3208(8) 0.5119(7) 0.021(2) Uani 1 1 d . . .
O084 O 0.2336(6) 0.5323(8) 0.4039(6) 0.018(2) Uani 1 1 d . . .
O411 O 0.6377(6) 1.0654(8) 0.5520(6) 0.020(2) Uani 1 1 d . . .
O413 O 0.7133(7) 0.9781(9) 0.6310(6) 0.024(2) Uiso 1 1 d . . .
O01W O 0.7737(7) 0.3928(10) 0.2449(7) 0.028(3) Uani 1 1 d . . .
O02W O 0.7765(7) 0.7574(10) 0.3429(7) 0.035(3) Uani 1 1 d . . .
O03W O 0.5934(7) 0.2926(10) 0.0718(7) 0.030(3) Uani 1 1 d . . .
O04W O 0.7691(7) 0.6821(9) 0.8208(7) 0.029(3) Uani 1 1 d . . .
O05W O 0.6459(8) 0.2043(10) 0.4022(7) 0.037(3) Uani 1 1 d . . .
O06W O 0.5999(7) 0.5677(11) 0.4423(7) 0.037(3) Uani 1 1 d . . .
O07W O 0.4518(9) 0.8651(12) 0.9906(7) 0.045(3) Uani 1 1 d . . .
N100 N 0.9393(9) -0.1687(12) 0.6955(9) 0.028(3) Uani 1 1 d . . .
C101 C 0.9831(10) -0.0361(14) 0.6585(11) 0.030(4) Uani 1 1 d . . .
C102 C 0.9369(10) -0.0025(14) 0.6053(11) 0.030(4) Uani 1 1 d . . .
C103 C 0.9698(11) 0.1279(14) 0.5848(11) 0.032(4) Uani 1 1 d . . .
C104 C 0.9313(10) 0.1667(13) 0.5213(11) 0.027(4) Uani 1 1 d . . .
C105 C 0.9536(11) 0.2907(16) 0.5060(11) 0.034(4) Uani 1 1 d . . .
C106 C 0.9172(11) 0.3302(14) 0.4417(10) 0.028(4) Uani 1 1 d . . .
C107 C 0.9376(11) 0.4525(14) 0.4273(11) 0.030(4) Uani 1 1 d . . .
C108 C 0.9012(11) 0.4921(15) 0.3617(11) 0.033(4) Uani 1 1 d . . .
C109 C 0.9215(11) 0.6136(15) 0.3470(11) 0.032(4) Uani 1 1 d . . .
C110 C 0.8972(10) 0.6677(15) 0.2774(11) 0.034(4) Uani 1 1 d . . .
N111 N 0.8016(9) 0.5758(12) 0.2859(8) 0.029(3) Uani 1 1 d . . .
N200 N 0.3585(9) 0.9683(13) 0.2674(9) 0.033(3) Uani 1 1 d . . .
C201 C 0.3112(17) 0.974(2) 0.2059(16) 0.076(8) Uani 1 1 d . . .
C202 C 0.243(3) 0.863(3) 0.208(3) 0.23(3) Uani 1 1 d . . .
C203 C 0.205(3) 0.756(3) 0.245(3) 0.18(2) Uani 1 1 d . . .
C204 C 0.142(2) 0.652(3) 0.228(2) 0.105(12) Uani 1 1 d . . .
C205 C 0.180(3) 0.593(3) 0.220(2) 0.144(18) Uani 1 1 d . . .
C206 C 0.133(2) 0.488(3) 0.2049(16) 0.085(9) Uani 1 1 d . . .
C207 C 0.1150(14) 0.512(2) 0.1224(15) 0.057(6) Uani 1 1 d . . .
C208 C 0.1895(12) 0.5553(17) 0.0518(15) 0.049(6) Uani 1 1 d . . .
C209 C 0.1790(11) 0.5980(16) -0.0305(12) 0.038(5) Uani 1 1 d . . .
C210 C 0.0978(14) 0.4925(16) -0.0351(13) 0.044(5) Uani 1 1 d . . .
N211 N 0.0936(9) 0.5315(13) -0.1213(10) 0.041(4) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mo11 0.0114(5) 0.0078(5) 0.0159(6) -0.0069(5) -0.0037(5) 0.0042(5)
Mo12 0.0105(5) 0.0105(6) 0.0165(6) -0.0084(5) -0.0045(5) 0.0056(5)
Mo13 0.0112(5) 0.0090(6) 0.0167(7) -0.0084(5) -0.0044(5) 0.0042(5)
Mo14 0.0126(6) 0.0107(6) 0.0188(7) -0.0104(5) -0.0057(5) 0.0045(5)
Mo15 0.0120(6) 0.0108(6) 0.0167(7) -0.0088(5) -0.0041(5) 0.0040(5)
Mo16 0.0096(5) 0.0087(6) 0.0158(6) -0.0081(5) -0.0030(5) 0.0027(5)
Mo17 0.0121(6) 0.0100(6) 0.0165(7) -0.0068(5) -0.0024(5) 0.0041(5)
Mo18 0.0103(5) 0.0125(6) 0.0197(7) -0.0107(5) -0.0030(5) 0.0038(5)
Mo21 0.0124(6) 0.0090(6) 0.0149(6) -0.0071(5) -0.0043(5) 0.0056(5)
Mo22 0.0109(5) 0.0089(6) 0.0161(6) -0.0078(5) -0.0043(5) 0.0049(5)
Mo23 0.0138(6) 0.0097(6) 0.0177(7) -0.0076(5) -0.0043(5) 0.0067(5)
Mo24 0.0127(6) 0.0096(6) 0.0184(7) -0.0072(5) -0.0045(5) 0.0063(5)
Mo25 0.0124(6) 0.0107(6) 0.0199(7) -0.0058(5) -0.0021(5) 0.0065(5)
Mo26 0.0108(5) 0.0079(5) 0.0159(6) -0.0066(5) -0.0033(5) 0.0046(5)
Mo27 0.0142(6) 0.0104(6) 0.0176(7) -0.0067(5) 0.0001(5) 0.0054(5)
Mo28 0.0113(6) 0.0100(6) 0.0209(7) -0.0089(5) -0.0032(5) 0.0043(5)
Mo31 0.0104(5) 0.0080(5) 0.0144(6) -0.0062(5) -0.0029(5) 0.0041(5)
Mo41 0.0143(6) 0.0086(6) 0.0169(7) -0.0088(5) -0.0048(5) 0.0054(5)
O101 0.011(4) 0.019(5) 0.021(6) -0.019(5) -0.009(4) 0.005(4)
O201 0.020(5) 0.013(5) 0.024(6) -0.017(5) -0.010(5) 0.010(4)
O102 0.011(4) 0.011(5) 0.018(5) -0.005(4) -0.001(4) 0.005(4)
O202 0.007(4) 0.010(4) 0.010(5) -0.006(4) 0.003(4) 0.003(4)
O104 0.010(4) 0.024(5) 0.022(6) -0.016(5) -0.007(4) 0.010(4)
O204 0.008(4) 0.006(4) 0.025(6) -0.010(4) -0.005(4) 0.000(4)
O105 0.016(5) 0.009(5) 0.018(5) -0.009(4) -0.004(4) 0.007(4)
O205 0.009(4) 0.008(4) 0.016(5) -0.006(4) 0.003(4) 0.003(4)
O106 0.019(5) 0.016(5) 0.012(5) -0.005(4) -0.004(4) 0.013(4)
O206 0.022(5) 0.011(5) 0.022(6) -0.012(5) -0.010(5) 0.010(4)
O107 0.011(5) 0.021(5) 0.022(6) -0.015(5) -0.010(4) 0.006(4)
O207 0.021(5) 0.008(5) 0.012(5) -0.001(4) 0.007(4) 0.007(4)
O108 0.018(5) 0.023(5) 0.030(6) -0.017(5) -0.015(5) 0.016(5)
O208 0.020(5) 0.011(5) 0.025(6) -0.010(5) -0.007(5) 0.010(4)
O109 0.023(5) 0.023(6) 0.022(6) -0.018(5) -0.008(5) 0.013(5)
O209 0.020(5) 0.013(5) 0.037(7) -0.014(5) -0.012(5) 0.012(4)
O111 0.022(5) 0.009(5) 0.024(6) -0.004(4) -0.002(5) 0.008(4)
O211 0.025(6) 0.028(6) 0.032(7) -0.014(5) -0.012(5) 0.019(5)
O012 0.014(5) 0.021(5) 0.018(5) -0.012(5) -0.006(4) 0.010(4)
O013 0.005(4) 0.011(5) 0.023(6) -0.006(4) -0.007(4) 0.001(4)
O121 0.015(5) 0.008(5) 0.016(5) -0.004(4) -0.003(4) 0.001(4)
O221 0.019(5) 0.021(5) 0.018(5) -0.013(5) -0.008(5) 0.015(4)
O022 0.009(4) 0.011(5) 0.012(5) -0.005(4) -0.005(4) 0.006(4)
O023 0.013(5) 0.014(5) 0.025(6) -0.017(5) -0.007(4) 0.008(4)
O131 0.025(5) 0.017(5) 0.022(6) -0.011(5) -0.008(5) 0.013(5)
O231 0.030(6) 0.017(5) 0.034(7) -0.015(5) -0.018(6) 0.007(5)
O132 0.031(6) 0.008(5) 0.025(6) -0.005(4) -0.005(5) 0.014(5)
O232 0.030(6) 0.032(6) 0.016(6) -0.008(5) -0.009(5) 0.022(5)
O133 0.013(5) 0.019(5) 0.021(6) -0.017(5) -0.006(4) 0.004(4)
O233 0.024(5) 0.017(5) 0.020(6) -0.014(5) -0.009(5) 0.012(5)
O141 0.033(6) 0.009(5) 0.033(7) -0.016(5) -0.012(5) 0.009(5)
O241 0.025(6) 0.016(5) 0.035(7) -0.018(5) -0.013(5) 0.006(5)
O142 0.040(7) 0.035(7) 0.029(7) -0.012(6) -0.010(6) 0.031(6)
O242 0.024(6) 0.028(6) 0.039(7) -0.020(6) -0.019(5) 0.019(5)
O143 0.021(5) 0.039(7) 0.031(7) -0.019(6) -0.009(5) 0.021(5)
O243 0.021(5) 0.011(5) 0.030(6) -0.001(5) -0.005(5) 0.013(4)
O144 0.016(5) 0.006(5) 0.026(6) -0.011(4) -0.009(5) 0.002(4)
O244 0.024(5) 0.010(5) 0.012(5) 0.003(4) 0.001(4) 0.012(4)
O151 0.024(5) 0.006(5) 0.032(6) -0.011(5) 0.006(5) 0.004(4)
O251 0.025(6) 0.026(6) 0.031(7) -0.019(6) -0.005(5) 0.009(5)
O152 0.026(5) 0.015(5) 0.024(6) -0.011(5) 0.000(5) 0.011(5)
O252 0.016(5) 0.022(6) 0.016(6) 0.000(5) -0.002(5) 0.008(5)
O153 0.018(5) 0.023(6) 0.025(6) -0.012(5) -0.006(5) 0.005(5)
O253 0.022(5) 0.028(6) 0.027(6) 0.000(5) 0.008(5) 0.020(5)
O161 0.012(5) 0.012(5) 0.030(6) -0.007(5) -0.002(5) 0.009(4)
O261 0.014(5) 0.025(6) 0.032(6) -0.020(5) -0.012(5) 0.014(5)
O162 0.011(4) 0.014(5) 0.012(5) -0.007(4) -0.003(4) 0.006(4)
O262 0.016(5) 0.009(4) 0.017(5) -0.008(4) -0.003(4) 0.009(4)
O171 0.029(6) 0.021(6) 0.021(6) -0.015(5) -0.012(5) 0.011(5)
O271 0.027(6) 0.014(5) 0.016(6) -0.010(5) 0.003(5) 0.004(5)
O072 0.014(5) 0.008(5) 0.023(6) -0.010(4) -0.001(4) 0.004(4)
O173 0.018(5) 0.022(5) 0.029(6) -0.019(5) -0.012(5) 0.012(5)
O273 0.026(6) 0.024(6) 0.029(6) -0.009(5) 0.005(5) 0.018(5)
O074 0.018(5) 0.012(5) 0.017(5) -0.013(4) -0.007(4) 0.006(4)
O181 0.022(5) 0.032(6) 0.039(7) -0.028(6) -0.015(5) 0.018(5)
O281 0.023(5) 0.019(5) 0.030(6) -0.014(5) -0.004(5) 0.013(5)
O183 0.022(5) 0.028(6) 0.022(6) -0.022(5) -0.009(5) 0.009(5)
O283 0.013(5) 0.014(5) 0.035(7) -0.013(5) -0.008(5) 0.006(4)
O084 0.014(5) 0.007(5) 0.030(6) -0.013(5) -0.007(5) 0.003(4)
O411 0.027(5) 0.007(5) 0.019(6) -0.002(4) 0.001(5) 0.010(4)
O01W 0.024(6) 0.026(6) 0.033(7) -0.016(5) -0.014(5) 0.013(5)
O02W 0.027(6) 0.029(6) 0.035(7) -0.004(6) -0.006(6) 0.016(5)
O03W 0.026(6) 0.026(6) 0.036(7) -0.021(6) -0.010(5) 0.011(5)
O04W 0.027(6) 0.018(6) 0.041(7) -0.017(5) -0.012(6) 0.010(5)
O05W 0.051(8) 0.023(6) 0.039(7) -0.015(6) -0.017(7) 0.023(6)
O06W 0.034(7) 0.041(7) 0.039(7) -0.020(6) -0.019(6) 0.023(6)
O07W 0.081(10) 0.046(8) 0.029(7) -0.022(7) -0.028(7) 0.046(8)
N100 0.028(7) 0.021(7) 0.036(9) -0.012(7) -0.012(7) 0.016(6)
C101 0.020(8) 0.017(8) 0.049(11) -0.021(8) -0.024(8) 0.005(7)
C102 0.028(9) 0.022(8) 0.046(11) -0.022(8) -0.018(8) 0.014(7)
C103 0.033(9) 0.016(8) 0.045(11) -0.012(8) -0.021(9) 0.014(7)
C104 0.019(8) 0.016(8) 0.042(11) -0.009(8) -0.014(8) 0.010(7)
C105 0.040(10) 0.044(11) 0.037(11) -0.020(9) -0.030(9) 0.034(9)
C106 0.041(10) 0.017(8) 0.030(9) -0.014(7) -0.022(8) 0.017(8)
C107 0.036(9) 0.013(8) 0.043(11) -0.013(8) -0.020(9) 0.015(7)
C108 0.029(9) 0.025(9) 0.041(11) -0.014(8) -0.017(9) 0.015(8)
C109 0.038(10) 0.029(9) 0.049(12) -0.027(9) -0.033(9) 0.026(8)
C110 0.013(7) 0.030(9) 0.043(11) -0.013(9) 0.001(8) 0.008(7)
N111 0.031(7) 0.032(8) 0.031(8) -0.021(7) -0.020(7) 0.017(7)
N200 0.028(7) 0.033(8) 0.041(9) -0.020(7) -0.014(7) 0.017(7)
C201 0.069(16) 0.057(16) 0.065(17) -0.026(14) -0.030(14) 0.018(14)
C202 0.28(6) 0.06(2) 0.24(5) -0.05(3) -0.24(5) 0.04(3)
C203 0.22(5) 0.06(2) 0.24(5) -0.07(3) -0.16(5) 0.06(3)
C204 0.14(3) 0.11(2) 0.16(3) -0.10(2) -0.12(3) 0.10(2)
C205 0.27(5) 0.066(19) 0.17(3) -0.08(2) -0.17(4) 0.11(3)
C206 0.15(3) 0.10(2) 0.067(18) -0.045(17) -0.066(19) 0.10(2)
C207 0.056(13) 0.058(14) 0.078(17) -0.057(14) -0.042(13) 0.030(12)
C208 0.026(9) 0.029(10) 0.090(18) -0.026(11) -0.012(11) 0.016(8)
C209 0.021(8) 0.032(10) 0.050(12) -0.024(10) -0.006(9) 0.008(8)
C210 0.067(13) 0.024(9) 0.053(13) -0.023(9) -0.015(11) 0.032(10)
N211 0.031(8) 0.028(8) 0.055(11) -0.026(8) -0.013(8) 0.010(7)
|
1101004.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101004.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101004
loop_
_publ_author_name
'Hashimoto, Masao'
'Tajima, Fukue'
'Eda, Kazuo'
'Yamamura, Kimiaki'
'Okazaki, Tadashi'
_publ_section_title
;
Exploration of plastic-like phases in alkylurea systems.
A thermal and X-ray study
;
_journal_issue 1-3
_journal_name_full 'Journal of Molecular Structure'
_journal_page_first 23
_journal_page_last 33
_journal_paper_doi 10.1016/j.molstruc.2004.08.008
_journal_volume 734
_journal_year 2005
_chemical_formula_moiety 'C11 H24 N2 O'
_chemical_formula_sum 'C11 H24 N2 O'
_chemical_formula_weight 200.32
_chemical_melting_point 385.3
_chemical_name_common n-decylurea
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_cell_angle_alpha 90.00
_cell_angle_beta 94.584(4)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 18.336(4)
_cell_length_b 7.5383(15)
_cell_length_c 9.2943(19)
_cell_measurement_reflns_used 1177
_cell_measurement_temperature 296(2)
_cell_measurement_theta_max 22.682
_cell_measurement_theta_min 2.923
_cell_volume 1280.5(4)
_diffrn_ambient_temperature 296(2)
_diffrn_measurement_device_type 'CCD area detector'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0473
_diffrn_reflns_av_sigmaI/netI 0.0712
_diffrn_reflns_limit_h_max 23
_diffrn_reflns_limit_h_min -15
_diffrn_reflns_limit_k_max 9
_diffrn_reflns_limit_k_min -9
_diffrn_reflns_limit_l_max 11
_diffrn_reflns_limit_l_min -12
_diffrn_reflns_number 7184
_diffrn_reflns_theta_max 27.50
_diffrn_reflns_theta_min 2.23
_exptl_absorpt_coefficient_mu 0.067
_exptl_absorpt_correction_T_max 1.000000
_exptl_absorpt_correction_T_min 0.568388
_exptl_absorpt_correction_type empirical
_exptl_absorpt_process_details 'program SADABS ver. 2.03(Sheldrick)'
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 1.039
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 448
_exptl_crystal_size_max 0.50
_exptl_crystal_size_mid 0.46
_exptl_crystal_size_min 0.05
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 0.786
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 223
_refine_ls_number_reflns 2677
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 0.786
_refine_ls_R_factor_all 0.1310
_refine_ls_R_factor_gt 0.0474
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0535P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0968
_refine_ls_wR_factor_ref 0.1126
_reflns_number_gt 1139
_reflns_number_total 2677
_reflns_threshold_expression >2sigma(I)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 1101004
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1U C 0.05755(10) 0.2254(2) 0.57705(17) 0.0456(5) Uani 1 1 d . . .
C1 C 0.11605(13) 0.5120(3) 0.54810(19) 0.0517(5) Uani 1 1 d . . .
C2 C 0.15465(13) 0.6535(3) 0.6392(2) 0.0534(5) Uani 1 1 d . . .
C3 C 0.18366(13) 0.8006(3) 0.5505(2) 0.0560(6) Uani 1 1 d . . .
C4 C 0.22660(14) 0.9413(3) 0.6376(2) 0.0587(6) Uani 1 1 d . . .
C5 C 0.25718(15) 1.0843(3) 0.5467(2) 0.0617(6) Uani 1 1 d . . .
C6 C 0.30033(15) 1.2257(3) 0.6317(2) 0.0672(6) Uani 1 1 d . . .
C7 C 0.33214(15) 1.3659(3) 0.5409(2) 0.0693(6) Uani 1 1 d . . .
C8 C 0.37574(18) 1.5083(4) 0.6227(3) 0.0817(8) Uani 1 1 d . . .
C9 C 0.4064(2) 1.6466(4) 0.5284(4) 0.1043(10) Uani 1 1 d . . .
C10 C 0.4526(3) 1.7833(7) 0.6071(6) 0.1501(17) Uani 1 1 d . . .
H5B H 0.2884(11) 1.038(3) 0.4798(19) 0.074(7) Uiso 1 1 d . . .
H1 H 0.0941(9) 0.380(2) 0.7261(19) 0.060(6) Uiso 1 1 d . . .
H10B H 0.474(2) 1.869(5) 0.535(4) 0.199(16) Uiso 1 1 d . . .
H2 H 0.0378(9) 0.130(2) 0.7597(19) 0.054(5) Uiso 1 1 d . . .
H10C H 0.493(2) 1.716(5) 0.667(4) 0.24(3) Uiso 1 1 d . . .
H3 H 0.0041(12) 0.017(3) 0.636(2) 0.099(9) Uiso 1 1 d . . .
H8B H 0.4147(14) 1.455(3) 0.680(3) 0.116(10) Uiso 1 1 d . . .
H7B H 0.3645(11) 1.315(3) 0.475(2) 0.083(7) Uiso 1 1 d . . .
H9B H 0.4389(15) 1.586(4) 0.451(3) 0.142(11) Uiso 1 1 d . . .
H4A H 0.1913(10) 0.990(2) 0.7055(18) 0.066(6) Uiso 1 1 d . . .
H2B H 0.1950(10) 0.605(2) 0.7024(17) 0.059(6) Uiso 1 1 d . . .
H3B H 0.2143(9) 0.754(2) 0.4788(18) 0.060(6) Uiso 1 1 d . . .
H4B H 0.2667(10) 0.886(3) 0.7019(19) 0.072(6) Uiso 1 1 d . . .
H6B H 0.3418(11) 1.171(3) 0.690(2) 0.084(7) Uiso 1 1 d . . .
H1A H 0.0742(10) 0.565(3) 0.4867(18) 0.069(6) Uiso 1 1 d . . .
H2A H 0.1205(9) 0.687(2) 0.7026(19) 0.064(6) Uiso 1 1 d . . .
H3A H 0.1432(10) 0.850(2) 0.4910(19) 0.068(6) Uiso 1 1 d . . .
H5A H 0.2174(11) 1.139(3) 0.486(2) 0.075(7) Uiso 1 1 d . . .
H6A H 0.2693(10) 1.281(3) 0.699(2) 0.080(7) Uiso 1 1 d . . .
H7A H 0.2902(12) 1.424(3) 0.479(2) 0.098(8) Uiso 1 1 d . . .
H8A H 0.3473(12) 1.556(3) 0.696(2) 0.105(9) Uiso 1 1 d . . .
H9A H 0.3682(17) 1.693(4) 0.458(3) 0.155(14) Uiso 1 1 d . . .
H10A H 0.4253(19) 1.850(5) 0.672(4) 0.182(19) Uiso 1 1 d . . .
H1B H 0.1496(8) 0.464(2) 0.4792(16) 0.051(5) Uiso 1 1 d . . .
N1 N 0.08908(9) 0.3718(2) 0.63476(16) 0.0526(5) Uani 1 1 d . . .
N2 N 0.03370(11) 0.1061(2) 0.66854(17) 0.0605(5) Uani 1 1 d . . .
O1 O 0.05109(7) 0.20212(16) 0.44397(11) 0.0562(4) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1U 0.0637(13) 0.0379(11) 0.0349(10) 0.0006(9) 0.0016(8) -0.0032(10)
C1 0.0756(16) 0.0425(12) 0.0367(10) -0.0015(9) 0.0027(11) -0.0086(11)
C2 0.0706(15) 0.0464(13) 0.0426(11) -0.0013(9) -0.0002(11) -0.0059(11)
C3 0.0769(16) 0.0445(12) 0.0460(11) -0.0012(10) 0.0020(11) -0.0090(12)
C4 0.0752(16) 0.0493(13) 0.0506(11) -0.0003(10) -0.0016(12) -0.0122(12)
C5 0.0807(17) 0.0475(13) 0.0562(12) -0.0010(11) 0.0024(13) -0.0095(12)
C6 0.0873(18) 0.0529(14) 0.0604(13) -0.0028(12) 0.0007(13) -0.0125(13)
C7 0.0811(17) 0.0570(15) 0.0693(14) 0.0016(12) 0.0028(14) -0.0126(14)
C8 0.095(2) 0.0610(17) 0.0875(18) -0.0027(14) 0.0011(18) -0.0195(15)
C9 0.120(3) 0.077(2) 0.117(2) -0.0011(18) 0.019(2) -0.0392(19)
C10 0.160(4) 0.100(3) 0.193(5) -0.019(3) 0.034(4) -0.066(3)
N1 0.0842(12) 0.0434(10) 0.0301(8) -0.0034(7) 0.0030(8) -0.0147(8)
N2 0.0988(14) 0.0517(11) 0.0314(9) -0.0004(8) 0.0063(9) -0.0201(10)
O1 0.0943(10) 0.0452(7) 0.0283(6) -0.0020(5) 0.0004(5) -0.0123(7)
|
1101005.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101005.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101005
loop_
_publ_author_name
'Hashimoto, Masao'
'Tajima, Fukue'
'Eda, Kazuo'
'Yamamura, Kimiaki'
'Okazaki, Tadashi'
_publ_section_title
;
Exploration of plastic-like phases in alkylurea systems.
A thermal and X-ray study
;
_journal_issue 1-3
_journal_name_full 'Journal of Molecular Structure'
_journal_page_first 23
_journal_page_last 33
_journal_paper_doi 10.1016/j.molstruc.2004.08.008
_journal_volume 734
_journal_year 2005
_chemical_formula_moiety 'C11 H24 N2 O'
_chemical_formula_sum 'C11 H24 N2 O'
_chemical_formula_weight 200.32
_chemical_melting_point 385.3
_chemical_name_common n-decylurea
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_cell_angle_alpha 90.00
_cell_angle_beta 96.371(4)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 18.007(4)
_cell_length_b 7.5233(15)
_cell_length_c 9.2731(18)
_cell_measurement_reflns_used 1228
_cell_measurement_temperature 233(2)
_cell_measurement_theta_max 23.778
_cell_measurement_theta_min 2.210
_cell_volume 1248.5(4)
_diffrn_ambient_temperature 233(2)
_diffrn_measurement_device_type 'CCD area detector'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0491
_diffrn_reflns_av_sigmaI/netI 0.0749
_diffrn_reflns_limit_h_max 18
_diffrn_reflns_limit_h_min -22
_diffrn_reflns_limit_k_max 9
_diffrn_reflns_limit_k_min -9
_diffrn_reflns_limit_l_max 11
_diffrn_reflns_limit_l_min -10
_diffrn_reflns_number 6992
_diffrn_reflns_theta_max 27.46
_diffrn_reflns_theta_min 2.28
_exptl_absorpt_coefficient_mu 0.068
_exptl_absorpt_correction_T_max 1.000000
_exptl_absorpt_correction_T_min 0.647382
_exptl_absorpt_correction_type empirical
_exptl_absorpt_process_details 'program SADABS ver. 2.03(Sheldrick)'
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 1.066
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 448
_exptl_crystal_size_max 0.50
_exptl_crystal_size_mid 0.46
_exptl_crystal_size_min 0.05
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 0.754
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 223
_refine_ls_number_reflns 2600
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 0.754
_refine_ls_R_factor_all 0.1258
_refine_ls_R_factor_gt 0.0517
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0878P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1201
_refine_ls_wR_factor_ref 0.1425
_reflns_number_gt 1186
_reflns_number_total 2600
_reflns_threshold_expression >2sigma(I)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 1101005
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1U C 0.05836(11) -0.2729(3) -0.05498(19) 0.0362(5) Uani 1 1 d . . .
N2 N 0.03347(12) -0.3927(3) -0.15591(19) 0.0469(6) Uani 1 1 d . . .
N1 N 0.09032(10) -0.1263(2) -0.10113(18) 0.0413(5) Uani 1 1 d . . .
O1 O 0.05178(8) -0.29685(18) 0.07644(13) 0.0451(5) Uani 1 1 d . . .
C4 C 0.22848(15) 0.4485(3) -0.0552(2) 0.0437(6) Uani 1 1 d . . .
C2 C 0.15561(14) 0.1587(3) -0.0826(2) 0.0403(6) Uani 1 1 d . . .
C1 C 0.11857(14) 0.0145(3) -0.0035(2) 0.0394(6) Uani 1 1 d . . .
C6 C 0.30229(16) 0.7367(3) -0.0234(2) 0.0476(6) Uani 1 1 d . . .
C3 C 0.18677(15) 0.3057(3) 0.0181(2) 0.0430(6) Uani 1 1 d . . .
C5 C 0.26133(15) 0.5910(3) 0.0480(2) 0.0454(6) Uani 1 1 d . . .
C7 C 0.33852(16) 0.8734(3) 0.0814(3) 0.0504(6) Uani 1 1 d . . .
C8 C 0.37684(17) 1.0259(3) 0.0133(3) 0.0541(7) Uani 1 1 d . . .
C9 C 0.4134(2) 1.1565(4) 0.1209(3) 0.0704(9) Uani 1 1 d . . .
C10 C 0.4509(3) 1.3109(5) 0.0553(5) 0.0870(11) Uani 1 1 d . . .
H5A H 0.2963(12) 0.541(3) 0.123(2) 0.052(6) Uiso 1 1 d . . .
H8A H 0.4115(14) 0.981(4) -0.047(3) 0.087(10) Uiso 1 1 d . . .
H1B H 0.0763(11) 0.066(3) 0.043(2) 0.048(6) Uiso 1 1 d . . .
H8B H 0.3403(11) 1.082(3) -0.057(2) 0.047(6) Uiso 1 1 d . . .
H6B H 0.2671(12) 0.794(3) -0.101(2) 0.058(7) Uiso 1 1 d . . .
H4B H 0.1958(12) 0.504(3) -0.132(2) 0.052(6) Uiso 1 1 d . . .
H4A H 0.2683(13) 0.393(3) -0.100(2) 0.061(7) Uiso 1 1 d . . .
H7B H 0.2973(14) 0.920(3) 0.136(3) 0.071(8) Uiso 1 1 d . . .
H2B H 0.1188(11) 0.206(3) -0.159(2) 0.047(6) Uiso 1 1 d . . .
H7A H 0.3761(13) 0.818(3) 0.149(3) 0.071(8) Uiso 1 1 d . . .
H5B H 0.2180(13) 0.643(3) 0.096(2) 0.063(7) Uiso 1 1 d . . .
H1A H 0.1537(11) -0.031(3) 0.071(2) 0.040(6) Uiso 1 1 d . . .
H3A H 0.2208(11) 0.261(3) 0.092(2) 0.044(6) Uiso 1 1 d . . .
H6A H 0.3425(14) 0.686(3) -0.070(3) 0.073(8) Uiso 1 1 d . . .
H9A H 0.4499(15) 1.088(4) 0.195(3) 0.096(10) Uiso 1 1 d . . .
H2A H 0.1950(12) 0.106(3) -0.134(2) 0.051(6) Uiso 1 1 d . . .
H10B H 0.4775(16) 1.390(4) 0.136(3) 0.105(10) Uiso 1 1 d . . .
H3B H 0.1447(12) 0.359(3) 0.062(2) 0.057(7) Uiso 1 1 d . . .
H10A H 0.491(3) 1.268(6) 0.006(5) 0.17(2) Uiso 1 1 d . . .
H9B H 0.3777(14) 1.201(4) 0.177(3) 0.077(10) Uiso 1 1 d . . .
H1 H 0.0927(13) -0.111(3) -0.188(3) 0.063(8) Uiso 1 1 d . . .
H2 H 0.0357(12) -0.373(3) -0.242(3) 0.061(8) Uiso 1 1 d . . .
H3 H 0.0067(11) -0.490(3) -0.129(2) 0.050(7) Uiso 1 1 d . . .
H10C H 0.4153(17) 1.384(4) -0.008(3) 0.105(12) Uiso 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1U 0.0544(14) 0.0308(12) 0.0242(10) -0.0010(8) 0.0082(9) -0.0013(10)
N2 0.0791(15) 0.0392(12) 0.0241(10) -0.0017(8) 0.0133(9) -0.0178(10)
N1 0.0694(13) 0.0316(10) 0.0241(9) 0.0008(7) 0.0113(8) -0.0136(9)
O1 0.0829(11) 0.0312(8) 0.0234(7) 0.0003(6) 0.0157(6) -0.0108(8)
C4 0.0629(17) 0.0321(13) 0.0376(12) 0.0001(10) 0.0119(12) -0.0052(12)
C2 0.0563(15) 0.0338(13) 0.0323(11) 0.0003(9) 0.0117(11) -0.0064(11)
C1 0.0568(16) 0.0320(12) 0.0301(11) -0.0021(9) 0.0085(11) -0.0085(11)
C6 0.0669(17) 0.0341(14) 0.0430(13) 0.0009(10) 0.0106(12) -0.0072(12)
C3 0.0611(16) 0.0326(13) 0.0362(11) -0.0008(10) 0.0097(12) -0.0062(12)
C5 0.0635(17) 0.0314(13) 0.0427(12) -0.0002(10) 0.0116(12) -0.0081(12)
C7 0.0662(18) 0.0386(15) 0.0478(14) 0.0001(11) 0.0121(13) -0.0118(13)
C8 0.0697(19) 0.0381(15) 0.0551(15) 0.0029(12) 0.0099(14) -0.0086(13)
C9 0.091(2) 0.0490(18) 0.0701(18) 0.0015(14) 0.0019(18) -0.0272(17)
C10 0.098(3) 0.054(2) 0.106(3) 0.007(2) 0.000(2) -0.030(2)
|
1101006.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-14 17:31:13 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277831 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/10/1101006.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101006
loop_
_publ_author_name
'Kazuo Eda'
'Yuichi Iriki'
_journal_name_full 'Chemistry Letters'
_chemical_formula_sum 'C44 Mo36 N8 O146'
_chemical_formula_weight 6430.36
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_symmetry_cell_setting triclinic
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_cell_angle_alpha 67.803(3)
_cell_angle_beta 68.165(3)
_cell_angle_gamma 81.981(3)
_cell_formula_units_Z 1
_cell_length_a 16.552(3)
_cell_length_b 17.108(3)
_cell_length_c 17.298(3)
_cell_measurement_reflns_used 7635
_cell_measurement_temperature 193(2)
_cell_measurement_theta_max 27.460
_cell_measurement_theta_min 2.0202
_cell_volume 4210.1(14)
_diffrn_ambient_temperature 193(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type 'CCD area detector'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0633
_diffrn_reflns_av_sigmaI/netI 0.1602
_diffrn_reflns_limit_h_max 21
_diffrn_reflns_limit_h_min -21
_diffrn_reflns_limit_k_max 21
_diffrn_reflns_limit_k_min -18
_diffrn_reflns_limit_l_max 19
_diffrn_reflns_limit_l_min -21
_diffrn_reflns_number 22921
_diffrn_reflns_theta_max 27.50
_diffrn_reflns_theta_min 1.85
_diffrn_standards_decay_% ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_number ?
_exptl_absorpt_coefficient_mu 2.694
_exptl_absorpt_correction_T_max 0.8769
_exptl_absorpt_correction_T_min 0.1313
_exptl_absorpt_correction_type empirical
_exptl_absorpt_process_details 'program SADABS ver. 2.03(Sheldrick)'
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 2.536
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description ?
_exptl_crystal_F_000 3000
_exptl_crystal_size_max 0.16
_exptl_crystal_size_mid 0.06
_exptl_crystal_size_min 0.05
_refine_ls_extinction_coef ?
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.044
_refine_ls_hydrogen_treatment undef
_refine_ls_matrix_type full
_refine_ls_number_parameters 894
_refine_ls_number_reflns 15937
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.044
_refine_ls_R_factor_all 0.1447
_refine_ls_R_factor_gt 0.0913
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1223P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.2152
_refine_ls_wR_factor_ref 0.2381
_reflns_number_gt 9203
_reflns_number_total 15937
_reflns_threshold_expression >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_database_code 1101006
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo11 Mo 0.69346(10) 0.83810(9) 0.00929(11) 0.0095(4) Uani 1 1 d . . .
Mo12 Mo 0.45568(10) 0.82148(9) 0.20372(11) 0.0093(3) Uani 1 1 d . . .
Mo13 Mo 0.50635(10) 0.78467(10) 0.41427(11) 0.0115(4) Uani 1 1 d . . .
Mo14 Mo 0.74922(11) 0.84057(10) 0.34403(11) 0.0122(4) Uani 1 1 d . . .
Mo15 Mo 0.86405(11) 0.80743(10) 0.12172(11) 0.0123(4) Uani 1 1 d . . .
Mo16 Mo 0.64862(10) 0.84394(9) 0.20746(11) 0.0092(4) Uani 1 1 d . . .
Mo17 Mo 0.94108(10) 0.80646(10) -0.10834(11) 0.0114(4) Uani 1 1 d . . .
Mo18 Mo 0.27907(10) 0.75392(10) 0.44037(12) 0.0127(4) Uani 1 1 d . . .
Mo21 Mo 0.64583(10) 0.67572(9) -0.02125(11) 0.0086(3) Uani 1 1 d . . .
Mo22 Mo 0.40945(10) 0.66022(9) 0.17023(11) 0.0096(4) Uani 1 1 d . . .
Mo23 Mo 0.40583(10) 0.44085(9) 0.35021(11) 0.0102(4) Uani 1 1 d . . .
Mo24 Mo 0.60290(11) 0.31196(9) 0.26215(11) 0.0109(4) Uani 1 1 d . . .
Mo25 Mo 0.76727(10) 0.47148(10) 0.06877(11) 0.0105(4) Uani 1 1 d . . .
Mo26 Mo 0.55297(10) 0.50827(9) 0.14828(11) 0.0092(4) Uani 1 1 d . . .
Mo27 Mo 0.89155(11) 0.63836(10) -0.13776(11) 0.0122(4) Uani 1 1 d . . .
Mo28 Mo 0.22846(11) 0.59010(10) 0.40583(12) 0.0131(4) Uani 1 1 d . . .
Mo31 Mo 0.60792(10) 0.66290(9) 0.19530(11) 0.0084(3) Uani 1 1 d . . .
Mo41 Mo 0.60128(11) 0.80320(10) 0.57720(11) 0.0116(4) Uani 1 1 d . . .
O101 O 0.5915(8) 0.8105(7) 0.1386(8) 0.008(3) Uiso 1 1 d . . .
O201 O 0.5412(8) 0.6393(7) 0.1049(8) 0.013(3) Uani 1 1 d . . .
O102 O 0.5205(8) 0.8191(7) 0.2787(9) 0.013(3) Uani 1 1 d . . .
O202 O 0.4408(8) 0.5404(7) 0.2267(8) 0.010(3) Uiso 1 1 d . . .
O103 O 0.6277(8) 0.8304(7) 0.3335(8) 0.008(3) Uiso 1 1 d . . .
O203 O 0.5078(8) 0.4111(7) 0.2581(8) 0.012(3) Uiso 1 1 d . . .
O104 O 0.7636(8) 0.8324(7) 0.2235(8) 0.011(3) Uiso 1 1 d . . .
O204 O 0.6498(8) 0.4211(7) 0.1583(8) 0.011(3) Uiso 1 1 d . . .
O105 O 0.7433(8) 0.8306(7) 0.0978(8) 0.011(3) Uiso 1 1 d . . .
O205 O 0.6610(8) 0.5592(7) 0.0480(8) 0.011(3) Uiso 1 1 d . . .
O106 O 0.7956(8) 0.8304(7) -0.0643(8) 0.011(3) Uiso 1 1 d . . .
O206 O 0.7525(8) 0.6804(8) -0.0915(9) 0.015(3) Uiso 1 1 d . . .
O107 O 0.9171(8) 0.8226(7) 0.0026(8) 0.011(3) Uiso 1 1 d . . .
O207 O 0.8314(8) 0.5363(8) -0.0459(9) 0.018(3) Uani 1 1 d . . .
O108 O 0.3597(8) 0.8010(8) 0.2955(9) 0.016(3) Uiso 1 1 d . . .
O208 O 0.3171(8) 0.6520(8) 0.2632(9) 0.015(3) Uiso 1 1 d . . .
O109 O 0.3897(9) 0.7871(8) 0.4381(8) 0.020(3) Uani 1 1 d . . .
O209 O 0.3053(8) 0.4959(8) 0.3811(9) 0.014(3) Uiso 1 1 d . . .
O111 O 0.6631(8) 0.9413(8) -0.0276(9) 0.017(3) Uiso 1 1 d . . .
O211 O 0.3760(9) 0.6552(8) 0.0928(9) 0.022(3) Uani 1 1 d . . .
O012 O 0.6905(8) 0.6981(7) 0.0790(8) 0.010(3) Uiso 1 1 d . . .
O013 O 0.6230(8) 0.7914(7) -0.0316(9) 0.011(3) Uani 1 1 d . . .
O121 O 0.4530(9) 0.9276(8) 0.1459(9) 0.021(3) Uani 1 1 d . . .
O221 O 0.5856(8) 0.6697(8) -0.0782(9) 0.015(3) Uani 1 1 d . . .
O022 O 0.4891(8) 0.6825(7) 0.2454(8) 0.011(3) Uiso 1 1 d . . .
O023 O 0.4306(8) 0.7793(8) 0.1277(9) 0.017(3) Uani 1 1 d . . .
O131 O 0.4786(10) 0.9347(9) 0.3668(10) 0.030(4) Uani 1 1 d . . .
O231 O 0.3367(8) 0.4043(8) 0.2718(9) 0.018(3) Uani 1 1 d . . .
O132 O 0.5308(9) 0.6803(8) 0.4334(9) 0.019(3) Uani 1 1 d . . .
O232 O 0.4627(8) 0.4753(8) 0.3959(8) 0.016(3) Uani 1 1 d . . .
O133 O 0.5208(8) 0.8035(8) 0.5003(8) 0.015(3) Uani 1 1 d . . .
O233 O 0.3852(8) 0.3359(8) 0.4176(9) 0.016(3) Uani 1 1 d . . .
O141 O 0.7548(9) 0.9466(8) 0.3082(9) 0.020(3) Uiso 1 1 d . . .
O241 O 0.5617(8) 0.3092(8) 0.1395(9) 0.017(3) Uiso 1 1 d . . .
O142 O 0.7250(8) 0.6905(8) 0.3902(9) 0.018(3) Uani 1 1 d . . .
O242 O 0.6335(10) 0.3273(8) 0.3380(10) 0.027(4) Uani 1 1 d . . .
O143 O 0.8513(9) 0.8102(9) 0.3324(10) 0.026(4) Uani 1 1 d . . .
O243 O 0.6858(8) 0.2524(8) 0.2175(9) 0.014(3) Uani 1 1 d . . .
O144 O 0.6922(8) 0.8124(8) 0.4658(9) 0.018(3) Uani 1 1 d . . .
O244 O 0.5114(9) 0.2371(8) 0.3302(9) 0.021(3) Uiso 1 1 d . . .
O151 O 0.8549(9) 0.9552(9) 0.0572(10) 0.023(3) Uiso 1 1 d . . .
O251 O 0.7118(10) 0.4187(9) -0.0105(11) 0.032(4) Uani 1 1 d . . .
O152 O 0.8527(9) 0.6997(9) 0.1675(10) 0.030(4) Uani 1 1 d . . .
O252 O 0.7901(9) 0.5169(8) 0.1303(10) 0.023(3) Uani 1 1 d . . .
O153 O 0.9443(9) 0.8260(10) 0.1517(11) 0.030(4) Uani 1 1 d . . .
O253 O 0.8241(9) 0.3771(8) 0.0886(10) 0.023(3) Uani 1 1 d . . .
O161 O 0.6414(9) 0.9477(8) 0.1647(9) 0.021(3) Uani 1 1 d . . .
O261 O 0.5117(9) 0.4859(8) 0.0869(9) 0.018(3) Uani 1 1 d . . .
O162 O 0.6523(8) 0.6955(7) 0.2550(9) 0.014(3) Uani 1 1 d . . .
O262 O 0.6113(8) 0.5548(7) 0.2308(9) 0.012(3) Uani 1 1 d . . .
O171 O 0.9663(9) 0.9053(8) -0.1825(9) 0.022(3) Uani 1 1 d . . .
O271 O 0.8874(10) 0.6292(9) -0.2291(10) 0.028(4) Uani 1 1 d . . .
O072 O 0.8770(8) 0.6708(7) -0.0079(8) 0.012(3) Uani 1 1 d . . .
O173 O 1.0383(8) 0.7610(8) -0.1150(9) 0.016(3) Uiso 1 1 d . . .
O273 O 0.9919(9) 0.6059(8) -0.1407(10) 0.025(4) Uani 1 1 d . . .
O074 O 0.9083(8) 0.7560(7) -0.1760(9) 0.015(3) Uani 1 1 d . . .
O181 O 0.2228(9) 0.8433(8) 0.4419(9) 0.023(3) Uani 1 1 d . . .
O281 O 0.1491(9) 0.5794(8) 0.3721(10) 0.026(4) Uani 1 1 d . . .
O082 O 0.3584(8) 0.6290(7) 0.4191(8) 0.012(3) Uiso 1 1 d . . .
O183 O 0.2457(10) 0.6889(9) 0.5489(10) 0.030(4) Uani 1 1 d . . .
O283 O 0.1902(10) 0.5422(8) 0.5186(10) 0.027(4) Uani 1 1 d . . .
O084 O 0.2164(8) 0.7040(8) 0.3964(9) 0.015(3) Uani 1 1 d . . .
O411 O 0.5849(8) 0.9086(8) 0.5597(9) 0.015(3) Uani 1 1 d . . .
O413 O 0.6613(9) 0.7736(8) 0.6427(9) 0.022(3) Uiso 1 1 d . . .
N100 N 0.8378(11) 1.2988(10) 0.2674(11) 0.022(4) Uani 1 1 d . . .
C101 C 0.8842(15) 1.2285(14) 0.3255(16) 0.030(5) Uiso 1 1 d . . .
C102 C 0.8530(15) 1.1410(14) 0.3369(17) 0.032(6) Uani 1 1 d . . .
C103 C 0.9038(17) 1.0748(13) 0.3947(15) 0.033(6) Uani 1 1 d . . .
C104 C 0.8837(18) 0.9861(16) 0.4145(19) 0.047(7) Uani 1 1 d . . .
C105 C 0.9330(17) 0.9194(16) 0.4755(17) 0.039(6) Uani 1 1 d . . .
C106 C 0.9278(15) 0.8311(13) 0.4818(16) 0.029(6) Uani 1 1 d . . .
C107 C 0.9724(17) 0.7738(16) 0.5458(18) 0.043(7) Uani 1 1 d . . .
C108 C 0.9944(17) 0.6830(16) 0.5412(18) 0.042(7) Uiso 1 1 d . . .
C109 C 0.9148(19) 0.6303(15) 0.572(2) 0.052(8) Uani 1 1 d . . .
C110 C 0.8757(15) 0.6424(13) 0.4972(17) 0.033(6) Uani 1 1 d . . .
C111 C 0.9392(14) 0.6087(13) 0.4270(15) 0.027(5) Uiso 1 1 d . . .
N112 N 0.9048(13) 0.6295(12) 0.3507(13) 0.035(5) Uiso 1 1 d . . .
N200 N 0.8133(12) 0.2236(11) 1.0617(13) 0.029(4) Uiso 1 1 d . . .
C201 C 0.8532(16) 0.2640(12) 0.9620(14) 0.027(5) Uani 1 1 d . . .
C202 C 0.8446(14) 0.2088(12) 0.9137(15) 0.021(5) Uani 1 1 d . . .
C203 C 0.8697(17) 0.2640(13) 0.8140(14) 0.031(6) Uani 1 1 d . . .
C204 C 0.8965(14) 0.2077(15) 0.7552(15) 0.031(6) Uani 1 1 d . . .
C205 C 0.8271(13) 0.1434(13) 0.7834(16) 0.025(5) Uani 1 1 d . . .
C206 C 0.8568(14) 0.0906(13) 0.7240(15) 0.024(5) Uani 1 1 d . . .
C207 C 0.7917(13) 0.0200(12) 0.7553(13) 0.016(4) Uiso 1 1 d . . .
C208 C 0.8192(14) -0.0394(14) 0.7013(16) 0.026(5) Uani 1 1 d . . .
C209 C 0.7505(13) -0.1051(12) 0.7302(14) 0.021(5) Uiso 1 1 d . . .
C210 C 0.6712(14) -0.0671(13) 0.7011(14) 0.023(5) Uiso 1 1 d . . .
C211 C 0.5868(13) -0.1116(13) 0.7632(16) 0.026(5) Uani 1 1 d . . .
N212 N 0.5546(13) -0.0914(11) 0.8458(14) 0.033(5) Uani 1 1 d . . .
O01W O 0.6381(9) 0.1604(9) 0.1204(11) 0.029(4) Uani 1 1 d . . .
O02W O 0.2158(10) 0.5131(9) 0.2066(11) 0.033(4) Uani 1 1 d . . .
O03W O 0.9966(9) 0.5807(8) 0.0569(11) 0.027(4) Uani 1 1 d . . .
O04W O 0.8632(10) 0.0592(9) 0.1466(11) 0.035(4) Uani 1 1 d . . .
O05W O 0.6091(9) 0.0554(9) 0.2987(11) 0.034(4) Uani 1 1 d . . .
O06W O 0.3870(10) 0.9034(8) 0.9884(11) 0.031(4) Uani 1 1 d . . .
O07W O 0.9770(10) 0.0221(9) 0.8884(11) 0.037(4) Uani 1 1 d . . .
O08W O 0.3768(11) 0.5497(11) 0.5752(10) 0.044(5) Uani 1 1 d . . .
O09W O 0.9909(12) 0.4513(11) 0.7682(12) 0.049(5) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mo11 0.0087(8) 0.0071(8) 0.0098(9) -0.0007(6) -0.0024(7) -0.0006(6)
Mo12 0.0083(8) 0.0067(7) 0.0116(9) -0.0015(6) -0.0036(7) -0.0007(6)
Mo13 0.0090(8) 0.0132(8) 0.0112(9) -0.0018(7) -0.0037(7) -0.0035(7)
Mo14 0.0109(9) 0.0141(8) 0.0103(9) -0.0017(7) -0.0036(7) -0.0042(7)
Mo15 0.0081(8) 0.0131(8) 0.0131(9) -0.0027(7) -0.0023(7) -0.0009(7)
Mo16 0.0089(8) 0.0070(8) 0.0098(9) -0.0003(6) -0.0033(7) -0.0021(6)
Mo17 0.0075(8) 0.0096(8) 0.0129(9) -0.0023(7) -0.0003(7) -0.0017(6)
Mo18 0.0082(8) 0.0120(8) 0.0166(10) -0.0053(7) -0.0024(7) -0.0005(7)
Mo21 0.0085(8) 0.0069(7) 0.0080(8) -0.0004(6) -0.0022(7) -0.0009(6)
Mo22 0.0072(8) 0.0083(8) 0.0117(9) -0.0010(7) -0.0043(7) 0.0003(6)
Mo23 0.0081(8) 0.0074(8) 0.0113(9) -0.0004(7) -0.0019(7) -0.0008(6)
Mo24 0.0113(9) 0.0060(8) 0.0109(9) 0.0024(6) -0.0036(7) -0.0019(6)
Mo25 0.0069(8) 0.0076(8) 0.0133(9) -0.0019(7) -0.0015(7) 0.0004(6)
Mo26 0.0091(8) 0.0059(7) 0.0106(9) -0.0002(6) -0.0037(7) -0.0009(6)
Mo27 0.0108(9) 0.0094(8) 0.0128(9) -0.0034(7) 0.0001(7) -0.0024(7)
Mo28 0.0099(9) 0.0103(8) 0.0172(10) -0.0041(7) -0.0036(8) -0.0002(7)
Mo31 0.0082(8) 0.0064(7) 0.0084(9) 0.0002(6) -0.0031(7) -0.0011(6)
Mo41 0.0141(9) 0.0096(8) 0.0095(9) -0.0012(7) -0.0028(7) -0.0046(7)
O201 0.011(7) 0.012(7) 0.009(7) -0.003(5) 0.006(6) -0.006(5)
O102 0.004(6) 0.006(6) 0.022(8) 0.002(6) -0.001(6) -0.003(5)
O207 0.007(7) 0.017(7) 0.022(8) 0.001(6) -0.002(6) -0.005(6)
O109 0.029(9) 0.023(8) 0.003(7) -0.006(6) 0.004(6) -0.006(6)
O211 0.030(9) 0.022(8) 0.015(8) -0.002(6) -0.010(7) -0.010(7)
O013 0.007(7) 0.010(6) 0.017(7) -0.007(6) -0.006(6) 0.006(5)
O121 0.018(8) 0.022(8) 0.018(8) -0.010(6) 0.007(7) -0.009(6)
O221 0.004(6) 0.023(7) 0.017(8) 0.000(6) -0.007(6) -0.004(5)
O023 0.016(7) 0.012(7) 0.023(8) -0.001(6) -0.012(7) -0.001(6)
O131 0.031(9) 0.023(8) 0.025(9) 0.004(7) -0.005(8) -0.017(7)
O231 0.014(7) 0.019(7) 0.023(8) -0.001(6) -0.012(7) -0.006(6)
O132 0.024(8) 0.018(7) 0.014(8) -0.011(6) 0.004(7) -0.009(6)
O232 0.015(7) 0.018(7) 0.004(7) -0.001(6) 0.006(6) 0.001(6)
O133 0.004(6) 0.020(7) 0.012(7) 0.002(6) -0.003(6) 0.003(5)
O233 0.015(7) 0.009(7) 0.015(8) -0.002(6) 0.000(6) 0.007(5)
O142 0.011(7) 0.012(7) 0.028(9) -0.004(6) -0.006(7) 0.003(5)
O242 0.035(9) 0.009(7) 0.022(9) 0.011(6) -0.007(7) -0.008(6)
O143 0.018(8) 0.033(9) 0.021(9) -0.003(7) -0.003(7) -0.011(7)
O243 0.019(7) 0.012(7) 0.012(7) -0.001(6) -0.003(6) -0.010(6)
O144 0.011(7) 0.025(8) 0.025(8) -0.011(6) -0.010(7) -0.005(6)
O251 0.025(9) 0.031(9) 0.044(11) -0.023(8) -0.003(8) -0.013(7)
O152 0.022(9) 0.016(8) 0.037(10) -0.004(7) 0.001(8) -0.005(6)
O252 0.015(8) 0.021(8) 0.025(9) -0.007(7) 0.001(7) -0.006(6)
O153 0.012(8) 0.043(10) 0.051(11) -0.030(9) -0.016(8) 0.007(7)
O253 0.016(8) 0.022(8) 0.043(10) -0.017(7) -0.023(7) 0.011(6)
O161 0.028(9) 0.008(7) 0.016(8) -0.002(6) 0.004(7) -0.004(6)
O261 0.019(8) 0.015(7) 0.012(8) 0.006(6) -0.007(6) 0.005(6)
O162 0.004(6) 0.011(7) 0.015(8) 0.006(5) -0.003(6) 0.002(5)
O262 0.007(7) 0.009(6) 0.018(8) 0.000(5) -0.006(6) 0.001(5)
O171 0.026(8) 0.021(8) 0.015(8) -0.008(6) 0.003(7) -0.007(6)
O271 0.028(9) 0.034(9) 0.020(9) -0.015(7) 0.004(7) -0.010(7)
O072 0.007(7) 0.007(6) 0.016(7) -0.001(5) -0.001(6) 0.003(5)
O273 0.028(9) 0.010(7) 0.030(9) -0.014(6) 0.007(7) -0.007(6)
O074 0.014(7) 0.004(6) 0.021(8) -0.004(6) 0.000(6) -0.003(5)
O181 0.027(9) 0.015(7) 0.018(8) -0.006(6) 0.002(7) -0.004(6)
O281 0.023(8) 0.015(7) 0.037(10) -0.013(7) -0.009(8) 0.010(6)
O183 0.041(10) 0.018(8) 0.017(9) -0.005(6) 0.008(7) -0.013(7)
O283 0.033(9) 0.018(8) 0.030(9) -0.012(7) -0.009(8) 0.004(7)
O084 0.003(6) 0.016(7) 0.018(8) -0.002(6) 0.001(6) -0.005(5)
O411 0.008(7) 0.014(7) 0.020(8) -0.005(6) -0.001(6) 0.000(5)
N100 0.020(10) 0.024(10) 0.015(10) -0.002(8) 0.001(8) -0.012(8)
C102 0.037(14) 0.027(12) 0.043(16) -0.012(11) -0.031(13) 0.013(11)
C103 0.057(17) 0.020(12) 0.029(14) 0.009(10) -0.036(13) -0.011(11)
C104 0.054(18) 0.042(16) 0.06(2) -0.005(14) -0.039(16) -0.011(13)
C105 0.050(17) 0.042(15) 0.031(15) -0.014(12) -0.015(14) -0.010(13)
C106 0.028(13) 0.019(11) 0.043(16) -0.011(11) -0.019(12) 0.010(10)
C107 0.049(17) 0.052(17) 0.048(18) -0.009(13) -0.048(15) 0.005(13)
C109 0.08(2) 0.017(13) 0.09(2) -0.024(14) -0.06(2) -0.003(13)
C110 0.023(13) 0.014(11) 0.046(16) -0.004(11) 0.000(12) -0.003(9)
C201 0.053(16) 0.010(10) 0.012(11) -0.009(9) 0.000(11) -0.006(10)
C202 0.029(12) 0.012(10) 0.029(13) -0.009(9) -0.017(11) 0.002(9)
C203 0.057(17) 0.020(12) 0.005(11) 0.001(9) -0.005(11) -0.010(11)
C204 0.028(13) 0.055(16) 0.015(12) -0.017(11) 0.001(10) -0.027(12)
C205 0.015(11) 0.025(12) 0.045(16) -0.018(11) -0.018(11) 0.008(9)
C206 0.020(12) 0.024(12) 0.030(14) -0.015(10) -0.007(11) 0.008(9)
C208 0.022(12) 0.034(13) 0.035(14) -0.016(11) -0.024(11) 0.010(10)
C211 0.006(10) 0.023(12) 0.040(15) -0.012(11) 0.000(10) 0.007(9)
N212 0.040(12) 0.012(9) 0.052(14) -0.005(9) -0.029(11) 0.003(8)
O01W 0.026(9) 0.025(8) 0.042(11) -0.022(8) -0.005(8) -0.002(7)
O02W 0.025(9) 0.032(9) 0.036(10) -0.007(8) -0.006(8) -0.007(7)
O03W 0.029(9) 0.015(8) 0.042(10) -0.015(7) -0.011(8) 0.000(6)
O04W 0.036(10) 0.011(7) 0.043(11) -0.007(7) 0.006(8) -0.014(7)
O05W 0.023(9) 0.024(8) 0.049(11) 0.002(8) -0.021(8) -0.002(7)
O06W 0.055(11) 0.002(7) 0.045(11) -0.006(7) -0.032(9) 0.003(7)
O07W 0.032(10) 0.017(8) 0.046(11) -0.001(7) -0.003(9) -0.010(7)
O08W 0.039(11) 0.063(12) 0.020(10) 0.006(8) -0.015(8) -0.018(9)
O09W 0.056(13) 0.055(12) 0.047(13) -0.027(10) -0.020(10) 0.001(10)
|
1101007.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101007.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101007
loop_
_publ_author_name
'Hashimoto, Masao'
'Tajima, Fukue'
'Eda, Kazuo'
'Yamamura, Kimiaki'
'Okazaki, Tadashi'
_publ_section_title
;
Exploration of plastic-like phases in alkylurea systems.
A thermal and X-ray study
;
_journal_issue 1-3
_journal_name_full 'Journal of Molecular Structure'
_journal_page_first 23
_journal_page_last 33
_journal_paper_doi 10.1016/j.molstruc.2004.08.008
_journal_volume 734
_journal_year 2005
_chemical_formula_moiety 'C12 H26 N2 O'
_chemical_formula_sum 'C12 H26 N2 O'
_chemical_formula_weight 214.35
_chemical_melting_point 385.6
_chemical_name_common n-undecylurea
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_cell_angle_alpha 90.00
_cell_angle_beta 97.540(3)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 19.617(3)
_cell_length_b 7.5941(13)
_cell_length_c 9.3394(16)
_cell_measurement_reflns_used 2699
_cell_measurement_temperature 273(2)
_cell_measurement_theta_max 25.616
_cell_measurement_theta_min 2.200
_cell_volume 1379.3(4)
_diffrn_ambient_temperature 273(2)
_diffrn_measurement_device_type 'CCD area detector'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0346
_diffrn_reflns_av_sigmaI/netI 0.0303
_diffrn_reflns_limit_h_max 22
_diffrn_reflns_limit_h_min -24
_diffrn_reflns_limit_k_max 9
_diffrn_reflns_limit_k_min -9
_diffrn_reflns_limit_l_max 10
_diffrn_reflns_limit_l_min -11
_diffrn_reflns_number 7314
_diffrn_reflns_theta_max 27.18
_diffrn_reflns_theta_min 2.09
_exptl_absorpt_coefficient_mu 0.066
_exptl_absorpt_correction_T_max 1.000000
_exptl_absorpt_correction_T_min 0.457447
_exptl_absorpt_correction_type empirical
_exptl_absorpt_process_details 'program SADABS ver. 2.03(Sheldrick)'
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 1.032
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 480
_exptl_crystal_size_max 0.83
_exptl_crystal_size_mid 0.46
_exptl_crystal_size_min 0.15
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.021
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 229
_refine_ls_number_reflns 2751
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.021
_refine_ls_R_factor_all 0.0838
_refine_ls_R_factor_gt 0.0600
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1129P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1640
_refine_ls_wR_factor_ref 0.1767
_reflns_number_gt 1853
_reflns_number_total 2751
_reflns_threshold_expression >2sigma(I)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 1101007
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.39188(10) 0.5107(2) 0.99990(17) 0.0457(4) Uani 1 1 d . . .
C2 C 0.35532(10) 0.6510(2) 1.07509(19) 0.0493(5) Uani 1 1 d . . .
C3 C 0.32840(10) 0.7983(2) 0.97413(19) 0.0506(5) Uani 1 1 d . . .
C4 C 0.28790(11) 0.9367(2) 1.04382(19) 0.0537(5) Uani 1 1 d . . .
C5 C 0.26001(11) 1.0816(2) 0.9407(2) 0.0558(5) Uani 1 1 d . . .
C6 C 0.21841(12) 1.2199(3) 1.0097(2) 0.0617(5) Uani 1 1 d . . .
C7 C 0.18935(12) 1.3628(3) 0.9064(2) 0.0600(5) Uani 1 1 d . . .
C8 C 0.14716(13) 1.4999(3) 0.9737(2) 0.0694(6) Uani 1 1 d . . .
C9 C 0.12017(13) 1.6450(3) 0.8718(3) 0.0691(6) Uani 1 1 d . . .
C10 C 0.07559(19) 1.7781(4) 0.9344(3) 0.0983(10) Uani 1 1 d . . .
C11 C 0.04817(17) 1.9202(4) 0.8323(3) 0.1272(13) Uani 1 1 d . . .
H11A H 0.0857 1.9815 0.7985 0.191 Uiso 1 1 calc R . .
H11B H 0.0216 2.0013 0.8812 0.191 Uiso 1 1 calc R . .
H11C H 0.0195 1.8691 0.7518 0.191 Uiso 1 1 calc R . .
C1U C 0.44645(8) 0.2242(2) 1.05291(16) 0.0407(4) Uani 1 1 d . . .
H1 H 0.4150(9) 0.383(2) 1.182(2) 0.056(5) Uiso 1 1 d . . .
H2 H 0.4666(9) 0.133(2) 1.234(2) 0.050(5) Uiso 1 1 d . . .
H3 H 0.4904(8) 0.019(2) 1.1300(18) 0.043(5) Uiso 1 1 d . . .
H1A H 0.3630(8) 0.463(2) 0.924(2) 0.051(5) Uiso 1 1 d . . .
H4A H 0.2507(11) 0.887(3) 1.082(2) 0.070(6) Uiso 1 1 d . . .
H8A H 0.1078(12) 1.435(3) 1.019(3) 0.099(8) Uiso 1 1 d . . .
H2A H 0.3186(10) 0.595(3) 1.115(2) 0.069(6) Uiso 1 1 d . . .
H3A H 0.2992(10) 0.752(3) 0.899(3) 0.068(6) Uiso 1 1 d . . .
H5A H 0.2317(10) 1.034(3) 0.861(2) 0.069(6) Uiso 1 1 d . . .
H6A H 0.1817(12) 1.165(3) 1.056(3) 0.089(7) Uiso 1 1 d . . .
H7A H 0.1621(10) 1.308(3) 0.824(2) 0.071(6) Uiso 1 1 d . . .
H9A H 0.0949(13) 1.591(3) 0.795(3) 0.093(8) Uiso 1 1 d . . .
H10A H 0.0257(16) 1.711(4) 0.945(3) 0.125(11) Uiso 1 1 d . . .
H1B H 0.4311(10) 0.568(3) 0.954(2) 0.066(5) Uiso 1 1 d . . .
H2B H 0.3847(10) 0.694(3) 1.159(2) 0.073(6) Uiso 1 1 d . . .
H3B H 0.3682(10) 0.858(3) 0.939(2) 0.069(6) Uiso 1 1 d . . .
H4B H 0.3160(10) 0.986(3) 1.132(2) 0.069(6) Uiso 1 1 d . . .
H5B H 0.3016(11) 1.139(3) 0.897(2) 0.082(7) Uiso 1 1 d . . .
H6B H 0.2457(10) 1.271(3) 1.101(3) 0.072(6) Uiso 1 1 d . . .
H7B H 0.2285(11) 1.424(3) 0.864(2) 0.072(6) Uiso 1 1 d . . .
H8B H 0.1729(12) 1.551(3) 1.060(3) 0.092(7) Uiso 1 1 d . . .
H9B H 0.1609(12) 1.712(3) 0.838(3) 0.086(7) Uiso 1 1 d . . .
H10B H 0.099(2) 1.823(5) 1.012(5) 0.170(17) Uiso 1 1 d . . .
N1 N 0.41650(8) 0.36999(18) 1.09724(15) 0.0472(4) Uani 1 1 d . . .
N2 N 0.46861(9) 0.1064(2) 1.15424(16) 0.0545(5) Uani 1 1 d . . .
O1 O 0.45240(6) 0.20149(14) 0.92300(11) 0.0512(4) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0616(11) 0.0453(9) 0.0312(8) 0.0008(7) 0.0102(7) 0.0057(8)
C2 0.0650(11) 0.0483(10) 0.0368(9) 0.0000(8) 0.0149(8) 0.0077(8)
C3 0.0654(12) 0.0487(10) 0.0387(10) 0.0003(7) 0.0106(8) 0.0082(8)
C4 0.0690(12) 0.0513(10) 0.0426(10) 0.0019(8) 0.0146(9) 0.0106(9)
C5 0.0731(12) 0.0507(10) 0.0452(10) 0.0002(8) 0.0134(9) 0.0113(9)
C6 0.0808(14) 0.0572(12) 0.0490(11) 0.0017(9) 0.0156(10) 0.0160(10)
C7 0.0717(13) 0.0580(11) 0.0519(12) 0.0010(9) 0.0141(10) 0.0142(10)
C8 0.0814(15) 0.0688(14) 0.0593(13) -0.0001(10) 0.0143(11) 0.0216(11)
C9 0.0734(14) 0.0688(13) 0.0644(14) -0.0036(11) 0.0065(11) 0.0189(11)
C10 0.120(2) 0.096(2) 0.0808(19) 0.0011(16) 0.0178(17) 0.0508(18)
C11 0.160(3) 0.124(2) 0.101(2) 0.0126(19) 0.026(2) 0.078(2)
C1U 0.0538(9) 0.0421(9) 0.0276(7) -0.0012(6) 0.0098(6) -0.0007(7)
N1 0.0708(10) 0.0477(8) 0.0245(7) -0.0014(6) 0.0118(6) 0.0121(6)
N2 0.0887(11) 0.0512(9) 0.0252(8) 0.0005(6) 0.0139(7) 0.0196(8)
O1 0.0809(9) 0.0486(7) 0.0263(6) -0.0001(5) 0.0149(5) 0.0115(6)
|
1101008.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101008.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101008
loop_
_publ_author_name
'Hashimoto, Masao'
'Tajima, Fukue'
'Eda, Kazuo'
'Yamamura, Kimiaki'
'Okazaki, Tadashi'
_publ_section_title
;
Exploration of plastic-like phases in alkylurea systems.
A thermal and X-ray study
;
_journal_issue 1-3
_journal_name_full 'Journal of Molecular Structure'
_journal_page_first 23
_journal_page_last 33
_journal_paper_doi 10.1016/j.molstruc.2004.08.008
_journal_volume 734
_journal_year 2005
_chemical_formula_moiety 'C13 H28 N2 O'
_chemical_formula_sum 'C13 H28 N2 O'
_chemical_formula_weight 228.37
_chemical_melting_point 379.2
_chemical_name_common n-dodecylurea
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_cell_angle_alpha 90.00
_cell_angle_beta 95.624(4)
_cell_angle_gamma 90.00
_cell_formula_units_Z 8
_cell_length_a 42.430(10)
_cell_length_b 7.5982(18)
_cell_length_c 9.295(2)
_cell_measurement_reflns_used 1003
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 22.578
_cell_measurement_theta_min 2.202
_cell_volume 2982.3(12)
_diffrn_ambient_temperature 293(2)
_diffrn_measurement_device_type 'CCD area detector'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0551
_diffrn_reflns_av_sigmaI/netI 0.0789
_diffrn_reflns_limit_h_max 51
_diffrn_reflns_limit_h_min -51
_diffrn_reflns_limit_k_max 9
_diffrn_reflns_limit_k_min -9
_diffrn_reflns_limit_l_max 9
_diffrn_reflns_limit_l_min -11
_diffrn_reflns_number 7775
_diffrn_reflns_theta_max 27.18
_diffrn_reflns_theta_min 1.93
_exptl_absorpt_coefficient_mu 0.064
_exptl_absorpt_correction_T_max 0.9974
_exptl_absorpt_correction_T_min 0.7754
_exptl_absorpt_correction_type empirical
_exptl_absorpt_process_details 'program SADABS ver. 2.03(Sheldrick)'
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 1.017
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 1024
_exptl_crystal_size_max 0.64
_exptl_crystal_size_mid 0.45
_exptl_crystal_size_min 0.04
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 0.905
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 246
_refine_ls_number_reflns 2994
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 0.905
_refine_ls_R_factor_all 0.1497
_refine_ls_R_factor_gt 0.0563
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0634P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1178
_refine_ls_wR_factor_ref 0.1392
_reflns_number_gt 1392
_reflns_number_total 2994
_reflns_threshold_expression >2sigma(I)
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_database_code 1101008
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.19988(6) 0.2601(3) 0.5087(2) 0.0479(6) Uani 1 1 d . . .
C2 C 0.18386(6) 0.3999(3) 0.5882(2) 0.0484(6) Uani 1 1 d . . .
C3 C 0.17048(6) 0.5466(3) 0.4907(2) 0.0522(6) Uani 1 1 d . . .
C4 C 0.15290(6) 0.6861(3) 0.5668(2) 0.0531(6) Uani 1 1 d . . .
C5 C 0.13892(7) 0.8298(3) 0.4679(2) 0.0557(6) Uani 1 1 d . . .
C6 C 0.12143(7) 0.9695(3) 0.5435(3) 0.0598(7) Uani 1 1 d . . .
C7 C 0.10599(7) 1.1093(3) 0.4451(3) 0.0618(7) Uani 1 1 d . . .
C8 C 0.08881(7) 1.2503(3) 0.5210(3) 0.0678(7) Uani 1 1 d . . .
C9 C 0.07298(8) 1.3882(4) 0.4225(3) 0.0748(8) Uani 1 1 d . . .
C10 C 0.05655(8) 1.5323(4) 0.4975(3) 0.0830(9) Uani 1 1 d . . .
C11 C 0.04047(11) 1.6672(5) 0.3991(4) 0.1141(12) Uani 1 1 d . . .
C12 C 0.02417(8) 1.8093(4) 0.4767(4) 0.1478(15) Uani 1 1 d . . .
H12A H 0.0090 1.7570 0.5337 0.222 Uiso 1 1 calc R . .
H12B H 0.0136 1.8883 0.4073 0.222 Uiso 1 1 calc R . .
H12C H 0.0396 1.8733 0.5387 0.222 Uiso 1 1 calc R . .
C1U C 0.22535(4) -0.0257(3) 0.55596(19) 0.0407(5) Uani 1 1 d . . .
H1 H 0.2100(4) 0.129(2) 0.692(2) 0.041(6) Uiso 1 1 d . . .
H2 H 0.2346(4) -0.120(2) 0.745(2) 0.049(6) Uiso 1 1 d . . .
H3 H 0.2459(5) -0.245(3) 0.630(2) 0.081(8) Uiso 1 1 d . . .
H1A H 0.1858(4) 0.208(3) 0.433(2) 0.059(6) Uiso 1 1 d . . .
H2A H 0.1671(5) 0.353(3) 0.642(2) 0.077(7) Uiso 1 1 d . . .
H3A H 0.1564(5) 0.503(3) 0.414(2) 0.081(8) Uiso 1 1 d . . .
H4A H 0.1368(5) 0.634(3) 0.624(2) 0.069(7) Uiso 1 1 d . . .
H5A H 0.1249(5) 0.780(3) 0.393(3) 0.088(9) Uiso 1 1 d . . .
H6A H 0.1050(5) 0.917(3) 0.599(2) 0.078(8) Uiso 1 1 d . . .
H7A H 0.0916(5) 1.055(3) 0.372(3) 0.085(8) Uiso 1 1 d . . .
H8A H 0.0726(5) 1.194(3) 0.578(2) 0.081(8) Uiso 1 1 d . . .
H9A H 0.0576(5) 1.329(3) 0.348(3) 0.090(9) Uiso 1 1 d . . .
H10A H 0.0400(7) 1.474(4) 0.550(3) 0.117(11) Uiso 1 1 d . . .
H11A H 0.0234(8) 1.582(4) 0.334(4) 0.185(17) Uiso 1 1 d . . .
H1B H 0.2183(5) 0.314(3) 0.456(2) 0.065(6) Uiso 1 1 d . . .
H2B H 0.1993(4) 0.443(3) 0.668(2) 0.064(6) Uiso 1 1 d . . .
H3B H 0.1880(5) 0.593(3) 0.439(2) 0.069(7) Uiso 1 1 d . . .
H4B H 0.1682(4) 0.740(3) 0.646(2) 0.067(7) Uiso 1 1 d . . .
H5B H 0.1562(5) 0.881(3) 0.413(2) 0.070(7) Uiso 1 1 d . . .
H6B H 0.1366(5) 1.023(3) 0.618(2) 0.077(8) Uiso 1 1 d . . .
H7B H 0.1228(5) 1.169(3) 0.391(2) 0.063(7) Uiso 1 1 d . . .
H8B H 0.1033(6) 1.311(3) 0.596(3) 0.103(10) Uiso 1 1 d . . .
H9B H 0.0884(6) 1.435(3) 0.362(3) 0.106(10) Uiso 1 1 d . . .
H10B H 0.0726(7) 1.599(4) 0.562(3) 0.117(11) Uiso 1 1 d . . .
H11B H 0.0560(8) 1.718(5) 0.339(4) 0.167(18) Uiso 1 1 d . . .
N1 N 0.21177(4) 0.1197(2) 0.60348(18) 0.0488(5) Uani 1 1 d . . .
N2 N 0.23608(5) -0.1424(3) 0.65656(18) 0.0550(5) Uani 1 1 d . . .
O1 O 0.22809(3) -0.04813(17) 0.42583(13) 0.0522(4) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0679(16) 0.0440(14) 0.0322(11) 0.0025(10) 0.0076(12) 0.0106(12)
C2 0.0636(15) 0.0460(15) 0.0362(12) -0.0013(10) 0.0076(12) 0.0092(12)
C3 0.0695(16) 0.0452(14) 0.0421(12) 0.0003(11) 0.0073(12) 0.0122(13)
C4 0.0689(16) 0.0453(14) 0.0452(13) 0.0015(11) 0.0061(13) 0.0114(13)
C5 0.0737(17) 0.0474(15) 0.0462(13) 0.0006(12) 0.0076(13) 0.0139(13)
C6 0.0765(17) 0.0521(16) 0.0508(14) -0.0009(13) 0.0064(14) 0.0164(14)
C7 0.0749(17) 0.0535(16) 0.0575(15) 0.0043(13) 0.0092(14) 0.0161(14)
C8 0.085(2) 0.0568(17) 0.0630(17) 0.0017(13) 0.0130(17) 0.0215(15)
C9 0.086(2) 0.0659(19) 0.0724(18) 0.0007(15) 0.0049(18) 0.0263(16)
C10 0.089(2) 0.0662(19) 0.094(2) -0.0027(18) 0.011(2) 0.0237(19)
C11 0.122(3) 0.089(3) 0.131(3) -0.003(2) 0.007(3) 0.050(3)
C12 0.139(3) 0.095(3) 0.209(4) -0.018(3) 0.015(3) 0.060(2)
C1U 0.0539(12) 0.0365(13) 0.0319(11) -0.0012(9) 0.0052(9) 0.0051(10)
N1 0.0736(12) 0.0463(11) 0.0269(10) -0.0010(8) 0.0063(9) 0.0141(10)
N2 0.0893(14) 0.0504(12) 0.0261(10) 0.0018(9) 0.0100(10) 0.0195(11)
O1 0.0857(11) 0.0454(9) 0.0267(7) 0.0004(6) 0.0114(6) 0.0135(8)
|
1101009.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101009.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101009
loop_
_publ_author_name
'Hashimoto, Masao'
'Tajima, Fukue'
'Eda, Kazuo'
'Yamamura, Kimiaki'
'Okazaki, Tadashi'
_publ_section_title
;
Exploration of plastic-like phases in alkylurea systems.
A thermal and X-ray study
;
_journal_issue 1-3
_journal_name_full 'Journal of Molecular Structure'
_journal_page_first 23
_journal_page_last 33
_journal_paper_doi 10.1016/j.molstruc.2004.08.008
_journal_volume 734
_journal_year 2005
_chemical_formula_moiety 'C13 H28 N2 O'
_chemical_formula_sum 'C13 H28 N2 O'
_chemical_formula_weight 228.37
_chemical_melting_point 379.2
_chemical_name_common n-dodecylurea
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_cell_angle_alpha 90.00
_cell_angle_beta 95.085(8)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 21.100(9)
_cell_length_b 7.364(3)
_cell_length_c 9.200(4)
_cell_measurement_reflns_used 963
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 23.842
_cell_measurement_theta_min 2.908
_cell_volume 1423.8(10)
_diffrn_ambient_temperature 293(2)
_diffrn_measurement_device_type 'CCD area detector'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0930
_diffrn_reflns_av_sigmaI/netI 0.1499
_diffrn_reflns_limit_h_max 26
_diffrn_reflns_limit_h_min -16
_diffrn_reflns_limit_k_max 9
_diffrn_reflns_limit_k_min -9
_diffrn_reflns_limit_l_max 11
_diffrn_reflns_limit_l_min -11
_diffrn_reflns_number 7411
_diffrn_reflns_theta_max 27.47
_diffrn_reflns_theta_min 2.91
_exptl_absorpt_coefficient_mu 0.067
_exptl_absorpt_correction_T_max 0.9973
_exptl_absorpt_correction_T_min 0.4957
_exptl_absorpt_correction_type empirical
_exptl_absorpt_process_details 'program SADABS ver. 2.03(Sheldrick)'
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 1.065
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 512
_exptl_crystal_size_max 0.64
_exptl_crystal_size_mid 0.45
_exptl_crystal_size_min 0.04
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 0.845
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 257
_refine_ls_number_reflns 2916
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 0.845
_refine_ls_R_factor_all 0.1762
_refine_ls_R_factor_gt 0.0793
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1205P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1874
_refine_ls_wR_factor_ref 0.2223
_reflns_number_gt 1331
_reflns_number_total 2916
_reflns_threshold_expression >2sigma(I)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 1101009
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.10187(18) 0.9789(4) 0.0541(3) 0.0308(8) Uani 1 1 d . . .
C2 C 0.13209(18) 0.8335(4) 0.1506(3) 0.0316(8) Uani 1 1 d . . .
C3 C 0.16067(17) 0.6833(4) 0.0669(3) 0.0336(8) Uani 1 1 d . . .
C4 C 0.19353(18) 0.5397(4) 0.1614(3) 0.0331(8) Uani 1 1 d . . .
C5 C 0.22440(18) 0.3926(4) 0.0768(3) 0.0362(8) Uani 1 1 d . . .
C6 C 0.25611(18) 0.2480(4) 0.1727(3) 0.0382(8) Uani 1 1 d . . .
C7 C 0.28963(19) 0.1022(5) 0.0912(4) 0.0405(8) Uani 1 1 d . . .
C8 C 0.32053(19) -0.0436(4) 0.1884(4) 0.0424(9) Uani 1 1 d . . .
C9 C 0.3548(2) -0.1858(5) 0.1084(4) 0.0465(9) Uani 1 1 d . . .
C10 C 0.3837(2) -0.3352(5) 0.2058(4) 0.0489(10) Uani 1 1 d . . .
C11 C 0.4193(3) -0.4768(6) 0.1257(5) 0.0700(13) Uani 1 1 d . . .
C12 C 0.4480(3) -0.6216(8) 0.2247(9) 0.100(2) Uani 1 1 d . . .
C1U C 0.04963(14) 1.2710(4) 0.0795(3) 0.0271(7) Uani 1 1 d . . .
H1 H 0.0780(14) 1.117(4) 0.242(3) 0.043(9) Uiso 1 1 d . . .
H2 H 0.0300(15) 1.370(5) 0.257(4) 0.052(10) Uiso 1 1 d . . .
H3 H 0.0055(14) 1.497(4) 0.132(3) 0.035(8) Uiso 1 1 d . . .
H1A H 0.1341(15) 1.025(4) 0.000(3) 0.047(10) Uiso 1 1 d . . .
H2A H 0.1669(16) 0.885(5) 0.213(4) 0.057(11) Uiso 1 1 d . . .
H3A H 0.1953(15) 0.733(4) 0.008(3) 0.050(10) Uiso 1 1 d . . .
H4A H 0.2296(14) 0.593(4) 0.228(3) 0.034(8) Uiso 1 1 d . . .
H5A H 0.2563(14) 0.452(4) 0.017(3) 0.039(9) Uiso 1 1 d . . .
H6A H 0.2886(15) 0.301(5) 0.243(3) 0.047(9) Uiso 1 1 d . . .
H7A H 0.3226(15) 0.158(4) 0.034(3) 0.047(10) Uiso 1 1 d . . .
H8A H 0.3527(18) 0.018(5) 0.270(4) 0.071(12) Uiso 1 1 d . . .
H9A H 0.3894(15) -0.132(4) 0.063(3) 0.042(9) Uiso 1 1 d . . .
H10A H 0.4150(17) -0.277(5) 0.275(4) 0.058(11) Uiso 1 1 d . . .
H11A H 0.457(2) -0.414(6) 0.074(4) 0.085(14) Uiso 1 1 d . . .
H12A H 0.486(3) -0.582(8) 0.298(6) 0.13(2) Uiso 1 1 d . . .
H1B H 0.0638(14) 0.932(4) -0.009(3) 0.039(9) Uiso 1 1 d . . .
H2B H 0.0980(15) 0.791(5) 0.208(4) 0.051(10) Uiso 1 1 d . . .
H3B H 0.1262(15) 0.631(4) 0.004(3) 0.045(9) Uiso 1 1 d . . .
H4B H 0.1611(18) 0.480(5) 0.218(4) 0.076(13) Uiso 1 1 d . . .
H5B H 0.1901(15) 0.336(4) 0.008(3) 0.046(9) Uiso 1 1 d . . .
H6B H 0.2218(16) 0.194(5) 0.224(3) 0.050(10) Uiso 1 1 d . . .
H7B H 0.2556(15) 0.041(4) 0.022(3) 0.044(9) Uiso 1 1 d . . .
H8B H 0.2849(17) -0.097(5) 0.243(4) 0.059(11) Uiso 1 1 d . . .
H9B H 0.3189(17) -0.242(5) 0.037(4) 0.067(12) Uiso 1 1 d . . .
H10B H 0.3437(17) -0.393(5) 0.247(4) 0.065(11) Uiso 1 1 d . . .
H11B H 0.386(2) -0.541(7) 0.061(5) 0.103(17) Uiso 1 1 d . . .
H12B H 0.469(2) -0.715(7) 0.179(5) 0.103(17) Uiso 1 1 d . . .
H12C H 0.415(3) -0.677(8) 0.274(6) 0.13(2) Uiso 1 1 d . . .
N1 N 0.07706(13) 1.1226(3) 0.1395(2) 0.0315(7) Uani 1 1 d . . .
N2 N 0.02830(14) 1.3927(4) 0.1692(3) 0.0353(7) Uani 1 1 d . . .
O1 O 0.04504(10) 1.2944(3) -0.05517(18) 0.0348(6) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.051(2) 0.0218(16) 0.0204(14) 0.0015(12) 0.0064(14) 0.0056(15)
C2 0.051(2) 0.0224(17) 0.0217(14) 0.0026(12) 0.0059(14) 0.0040(14)
C3 0.053(2) 0.0219(17) 0.0262(15) 0.0017(13) 0.0065(15) 0.0029(15)
C4 0.051(2) 0.0217(17) 0.0268(15) 0.0006(13) 0.0044(15) 0.0020(15)
C5 0.055(2) 0.0228(17) 0.0317(16) -0.0003(14) 0.0075(15) 0.0045(16)
C6 0.058(2) 0.0222(18) 0.0349(17) 0.0023(14) 0.0046(16) 0.0030(16)
C7 0.056(2) 0.0254(18) 0.0401(18) -0.0001(15) 0.0061(17) 0.0035(16)
C8 0.060(3) 0.0248(19) 0.0430(18) 0.0024(16) 0.0078(18) 0.0088(17)
C9 0.059(3) 0.032(2) 0.050(2) 0.0029(17) 0.0110(19) 0.0110(17)
C10 0.054(3) 0.029(2) 0.064(2) 0.0024(17) 0.005(2) 0.0058(17)
C11 0.069(3) 0.038(2) 0.103(4) -0.002(2) 0.008(3) 0.019(2)
C12 0.077(4) 0.048(3) 0.172(6) 0.010(4) -0.003(4) 0.026(3)
C1U 0.0445(19) 0.0175(15) 0.0195(14) 0.0013(11) 0.0048(12) -0.0021(13)
N1 0.0634(18) 0.0161(13) 0.0158(12) 0.0023(10) 0.0080(11) 0.0105(12)
N2 0.072(2) 0.0234(15) 0.0119(12) 0.0015(11) 0.0088(11) 0.0161(13)
O1 0.0750(16) 0.0192(11) 0.0106(9) 0.0022(8) 0.0058(9) 0.0060(10)
|
1101010.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101010.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101010
loop_
_publ_author_name
'Hashimoto, Masao'
'Tajima, Fukue'
'Eda, Kazuo'
'Yamamura, Kimiaki'
'Okazaki, Tadashi'
_publ_section_title
;
Exploration of plastic-like phases in alkylurea systems.
A thermal and X-ray study
;
_journal_issue 1-3
_journal_name_full 'Journal of Molecular Structure'
_journal_page_first 23
_journal_page_last 33
_journal_paper_doi 10.1016/j.molstruc.2004.08.008
_journal_volume 734
_journal_year 2005
_chemical_formula_moiety 'C14 H30 N2 O'
_chemical_formula_sum 'C14 H30 N2 O'
_chemical_formula_weight 242.40
_chemical_melting_point 384.6
_chemical_name_common n-tridecylurea
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_cell_angle_alpha 90.00
_cell_angle_beta 99.751(7)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 23.124(8)
_cell_length_b 7.542(2)
_cell_length_c 9.299(3)
_cell_measurement_reflns_used 836
_cell_measurement_temperature 314(2)
_cell_measurement_theta_max 22.530
_cell_measurement_theta_min 2.682
_cell_volume 1598.3(9)
_diffrn_ambient_temperature 314(2)
_diffrn_measurement_device_type 'CCD area detector'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0862
_diffrn_reflns_av_sigmaI/netI 0.1519
_diffrn_reflns_limit_h_max 29
_diffrn_reflns_limit_h_min -23
_diffrn_reflns_limit_k_max 9
_diffrn_reflns_limit_k_min -8
_diffrn_reflns_limit_l_max 11
_diffrn_reflns_limit_l_min -11
_diffrn_reflns_number 8810
_diffrn_reflns_theta_max 27.56
_diffrn_reflns_theta_min 2.68
_exptl_absorpt_coefficient_mu 0.063
_exptl_absorpt_correction_T_max 1.000000
_exptl_absorpt_correction_T_min 0.297791
_exptl_absorpt_correction_type empirical
_exptl_absorpt_process_details 'program SADABS ver. 2.03(Sheldrick)'
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 1.007
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 544
_exptl_crystal_size_max 0.64
_exptl_crystal_size_mid 0.58
_exptl_crystal_size_min 0.09
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 0.687
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 247
_refine_ls_number_reflns 3318
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 0.687
_refine_ls_R_factor_all 0.2381
_refine_ls_R_factor_gt 0.0690
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1157P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1585
_refine_ls_wR_factor_ref 0.2057
_reflns_number_gt 986
_reflns_number_total 3318
_reflns_threshold_expression >2sigma(I)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 1101010
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
H2B H 0.0925(13) -0.307(4) 0.353(3) 0.074(10) Uiso 1 1 d . . .
H1A H 0.1210(11) -0.540(3) 0.593(3) 0.052(8) Uiso 1 1 d . . .
H4B H 0.1550(12) -0.019(4) 0.386(3) 0.060(10) Uiso 1 1 d . . .
H11A H 0.420(2) 0.888(6) 0.732(4) 0.127(19) Uiso 1 1 d . . .
H2A H 0.1558(13) -0.394(4) 0.386(3) 0.074(11) Uiso 1 1 d . . .
H9B H 0.2978(14) 0.712(5) 0.683(3) 0.089(12) Uiso 1 1 d . . .
H9A H 0.3569(14) 0.597(5) 0.704(3) 0.084(12) Uiso 1 1 d . . .
H1B H 0.0622(13) -0.442(4) 0.549(3) 0.063(10) Uiso 1 1 d . . .
H7B H 0.2379(13) 0.414(4) 0.649(3) 0.069(10) Uiso 1 1 d . . .
H4A H 0.2112(14) -0.105(4) 0.415(3) 0.085(13) Uiso 1 1 d . . .
H7A H 0.2964(15) 0.319(5) 0.681(4) 0.102(13) Uiso 1 1 d . . .
H5A H 0.2340(12) 0.039(4) 0.646(3) 0.059(10) Uiso 1 1 d . . .
H6A H 0.2700(14) 0.170(4) 0.447(3) 0.078(11) Uiso 1 1 d . . .
H5B H 0.1757(12) 0.142(4) 0.618(3) 0.067(10) Uiso 1 1 d . . .
H3A H 0.1759(12) -0.244(4) 0.614(3) 0.060(10) Uiso 1 1 d . . .
H6B H 0.2135(12) 0.272(4) 0.423(3) 0.065(11) Uiso 1 1 d . . .
C1 C 0.09439(19) -0.4889(5) 0.5076(3) 0.0575(10) Uani 1 1 d . . .
C2 C 0.12424(19) -0.3471(5) 0.4329(3) 0.0590(10) Uani 1 1 d . . .
C3 C 0.1488(2) -0.2002(5) 0.5340(4) 0.0603(10) Uani 1 1 d . . .
C4 C 0.1820(2) -0.0612(5) 0.4647(4) 0.0626(11) Uani 1 1 d . . .
C5 C 0.2074(2) 0.0855(5) 0.5665(4) 0.0639(10) Uani 1 1 d . . .
C6 C 0.2406(2) 0.2237(5) 0.4963(4) 0.0691(11) Uani 1 1 d . . .
C7 C 0.2686(2) 0.3664(5) 0.5975(4) 0.0727(12) Uani 1 1 d . . .
C8 C 0.30120(16) 0.5052(5) 0.5266(4) 0.0787(12) Uani 1 1 d . . .
H8A H 0.3314 0.4471 0.4829 0.094 Uiso 1 1 calc R . .
H8B H 0.2741 0.5607 0.4486 0.094 Uiso 1 1 calc R . .
C9 C 0.3295(2) 0.6476(5) 0.6280(5) 0.0788(12) Uani 1 1 d . . .
C10 C 0.36202(19) 0.7861(5) 0.5590(4) 0.0986(13) Uani 1 1 d . . .
H10A H 0.3350 0.8405 0.4801 0.118 Uiso 1 1 calc R . .
H10B H 0.3924 0.7279 0.5161 0.118 Uiso 1 1 calc R . .
C11 C 0.3900(3) 0.9301(7) 0.6580(6) 0.1018(16) Uani 1 1 d . . .
C12 C 0.4221(4) 1.0659(10) 0.5832(10) 0.146(3) Uani 1 1 d . . .
C13 C 0.4520(2) 1.2051(8) 0.6836(7) 0.199(3) Uani 1 1 d . . .
H13A H 0.4246 1.2553 0.7390 0.298 Uiso 1 1 calc R . .
H13B H 0.4666 1.2966 0.6274 0.298 Uiso 1 1 calc R . .
H13C H 0.4841 1.1529 0.7488 0.298 Uiso 1 1 calc R . .
C1U C 0.04618(14) -0.7743(4) 0.4526(3) 0.0513(9) Uani 1 1 d . . .
N1 N 0.07143(12) -0.6289(4) 0.4083(3) 0.0578(9) Uani 1 1 d . . .
N2 N 0.02650(16) -0.8941(4) 0.3479(3) 0.0693(10) Uani 1 1 d . . .
O1 O 0.04130(10) -0.7972(3) 0.58145(19) 0.0641(7) Uani 1 1 d . . .
H2 H 0.0274(11) -0.872(4) 0.260(3) 0.050(9) Uiso 1 1 d . . .
H3B H 0.1170(13) -0.154(4) 0.576(3) 0.063(10) Uiso 1 1 d . . .
H1 H 0.0738(13) -0.612(4) 0.326(3) 0.068(11) Uiso 1 1 d . . .
H3 H 0.0057(15) -0.972(5) 0.376(4) 0.087(14) Uiso 1 1 d . . .
H11B H 0.359(2) 0.992(7) 0.697(5) 0.15(2) Uiso 1 1 d . . .
H12A H 0.455(2) 1.005(9) 0.559(7) 0.22(4) Uiso 1 1 d . . .
H12B H 0.399(3) 1.107(9) 0.500(6) 0.19(4) Uiso 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.088(3) 0.042(2) 0.0435(19) -0.0024(17) 0.014(2) -0.006(2)
C2 0.082(3) 0.044(2) 0.051(2) -0.0003(17) 0.012(2) -0.011(2)
C3 0.086(3) 0.044(2) 0.052(2) 0.0013(19) 0.014(2) -0.007(2)
C4 0.086(3) 0.050(3) 0.053(2) -0.0015(19) 0.013(2) -0.011(2)
C5 0.093(3) 0.046(2) 0.053(2) 0.0018(19) 0.012(2) -0.009(2)
C6 0.100(3) 0.048(3) 0.061(2) -0.004(2) 0.018(2) -0.011(2)
C7 0.099(3) 0.057(3) 0.065(2) -0.003(2) 0.021(2) -0.018(2)
C8 0.106(3) 0.058(3) 0.073(2) -0.003(2) 0.017(2) -0.017(2)
C9 0.099(3) 0.056(3) 0.080(3) -0.004(2) 0.012(3) -0.016(3)
C10 0.123(3) 0.073(3) 0.101(3) -0.014(3) 0.026(3) -0.028(3)
C11 0.104(4) 0.073(4) 0.127(4) -0.013(3) 0.013(4) -0.023(3)
C12 0.153(7) 0.101(5) 0.193(8) -0.027(5) 0.049(7) -0.054(5)
C13 0.177(6) 0.125(5) 0.287(8) -0.038(5) 0.018(5) -0.070(5)
C1U 0.082(2) 0.036(2) 0.0362(17) 0.0034(15) 0.0126(16) 0.0012(18)
N1 0.099(2) 0.0406(18) 0.0354(15) 0.0002(13) 0.0151(15) -0.0151(15)
N2 0.127(3) 0.048(2) 0.0352(16) -0.0035(15) 0.0202(17) -0.0222(19)
O1 0.1178(19) 0.0417(13) 0.0362(11) -0.0027(10) 0.0227(10) -0.0101(13)
|
1101011.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101011.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101011
loop_
_publ_author_name
'Hashimoto, Masao'
'Tajima, Fukue'
'Eda, Kazuo'
'Yamamura, Kimiaki'
'Okazaki, Tadashi'
_publ_section_title
;
Exploration of plastic-like phases in alkylurea systems.
A thermal and X-ray study
;
_journal_issue 1-3
_journal_name_full 'Journal of Molecular Structure'
_journal_page_first 23
_journal_page_last 33
_journal_paper_doi 10.1016/j.molstruc.2004.08.008
_journal_volume 734
_journal_year 2005
_chemical_formula_moiety 'C14 H30 N2 O'
_chemical_formula_sum 'C14 H30 N2 O'
_chemical_formula_weight 242.40
_chemical_melting_point 384.6
_chemical_name_common n-tridecylurea
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_cell_angle_alpha 90.00
_cell_angle_beta 99.290(4)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 22.936(5)
_cell_length_b 7.4127(16)
_cell_length_c 9.314(2)
_cell_measurement_reflns_used 1675
_cell_measurement_temperature 298(2)
_cell_measurement_theta_max 23.804
_cell_measurement_theta_min 2.216
_cell_volume 1562.8(6)
_diffrn_ambient_temperature 298(2)
_diffrn_measurement_device_type 'CCD area detector'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0667
_diffrn_reflns_av_sigmaI/netI 0.0723
_diffrn_reflns_limit_h_max 28
_diffrn_reflns_limit_h_min -26
_diffrn_reflns_limit_k_max 9
_diffrn_reflns_limit_k_min -8
_diffrn_reflns_limit_l_max 11
_diffrn_reflns_limit_l_min -11
_diffrn_reflns_number 8569
_diffrn_reflns_theta_max 27.55
_diffrn_reflns_theta_min 1.80
_exptl_absorpt_coefficient_mu 0.064
_exptl_absorpt_correction_T_max 1.000000
_exptl_absorpt_correction_T_min 0.156955
_exptl_absorpt_correction_type empirical
_exptl_absorpt_process_details 'program SADABS ver. 2.03(Sheldrick)'
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 1.030
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 544
_exptl_crystal_size_max 0.64
_exptl_crystal_size_mid 0.58
_exptl_crystal_size_min 0.09
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 0.883
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 274
_refine_ls_number_reflns 3232
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 0.883
_refine_ls_R_factor_all 0.1381
_refine_ls_R_factor_gt 0.0729
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0965P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1601
_refine_ls_wR_factor_ref 0.1827
_reflns_number_gt 1552
_reflns_number_total 3232
_reflns_threshold_expression >2sigma(I)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 1101011
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1U C 0.04695(9) -0.2701(3) -0.0505(2) 0.0404(6) Uani 1 1 d . . .
N1 N 0.07239(9) -0.1231(3) -0.0937(2) 0.0463(5) Uani 1 1 d . . .
N2 N 0.02635(10) -0.3918(3) -0.1514(2) 0.0545(6) Uani 1 1 d . . .
O1 O 0.04271(7) -0.2939(2) 0.08057(14) 0.0526(5) Uani 1 1 d . . .
C4 C 0.18294(12) 0.4563(3) -0.0510(2) 0.0494(6) Uani 1 1 d . . .
C3 C 0.15193(12) 0.3141(3) 0.0249(2) 0.0485(6) Uani 1 1 d . . .
C1 C 0.09631(12) 0.0201(3) 0.0043(2) 0.0459(6) Uani 1 1 d . . .
C7 C 0.27368(13) 0.8921(4) 0.0695(3) 0.0562(7) Uani 1 1 d . . .
C5 C 0.21227(13) 0.6039(4) 0.0491(3) 0.0510(6) Uani 1 1 d . . .
C6 C 0.24232(13) 0.7464(4) -0.0280(3) 0.0549(7) Uani 1 1 d . . .
C2 C 0.12478(12) 0.1646(3) -0.0742(2) 0.0466(6) Uani 1 1 d . . .
C8 C 0.30250(13) 1.0351(4) -0.0108(3) 0.0577(7) Uani 1 1 d . . .
C9 C 0.33524(14) 1.1789(4) 0.0869(3) 0.0627(7) Uani 1 1 d . . .
C10 C 0.36346(15) 1.3227(4) 0.0056(3) 0.0661(8) Uani 1 1 d . . .
C11 C 0.39683(17) 1.4675(4) 0.1007(4) 0.0761(9) Uani 1 1 d . . .
C12 C 0.42205(18) 1.6129(5) 0.0165(5) 0.0899(11) Uani 1 1 d . . .
C13 C 0.4573(3) 1.7526(7) 0.1122(9) 0.1325(19) Uani 1 1 d . . .
H3B H 0.1201(8) 0.372(3) 0.067(2) 0.040(6) Uiso 1 1 d . . .
H3A H 0.1797(9) 0.266(3) 0.103(2) 0.054(7) Uiso 1 1 d . . .
H6A H 0.2727(10) 0.680(3) -0.082(3) 0.066(7) Uiso 1 1 d . . .
H5B H 0.1809(9) 0.665(3) 0.095(2) 0.056(7) Uiso 1 1 d . . .
H7A H 0.3037(10) 0.835(3) 0.147(3) 0.065(7) Uiso 1 1 d . . .
H10B H 0.3327(12) 1.384(4) -0.063(3) 0.089(10) Uiso 1 1 d . . .
H8A H 0.3308(10) 0.975(3) -0.063(3) 0.058(7) Uiso 1 1 d . . .
H1A H 0.1268(9) -0.032(3) 0.081(2) 0.055(7) Uiso 1 1 d . . .
H4A H 0.2123(9) 0.394(3) -0.099(2) 0.049(6) Uiso 1 1 d . . .
H5A H 0.2420(11) 0.553(4) 0.122(3) 0.075(8) Uiso 1 1 d . . .
H9A H 0.3636(13) 1.125(4) 0.163(3) 0.093(10) Uiso 1 1 d . . .
H10A H 0.3906(11) 1.258(4) -0.044(3) 0.079(9) Uiso 1 1 d . . .
H8B H 0.2697(13) 1.098(4) -0.083(3) 0.096(10) Uiso 1 1 d . . .
H1B H 0.0632(10) 0.083(4) 0.053(3) 0.068(7) Uiso 1 1 d . . .
H6B H 0.2137(12) 0.800(4) -0.092(3) 0.081(9) Uiso 1 1 d . . .
H2A H 0.1550(10) 0.112(3) -0.119(2) 0.054(7) Uiso 1 1 d . . .
H7B H 0.2436(10) 0.952(3) 0.122(2) 0.057(7) Uiso 1 1 d . . .
H11A H 0.4302(15) 1.421(5) 0.162(4) 0.110(12) Uiso 1 1 d . . .
H9B H 0.3050(10) 1.238(4) 0.141(3) 0.075(8) Uiso 1 1 d . . .
H12B H 0.3874(18) 1.662(6) -0.058(5) 0.152(17) Uiso 1 1 d . . .
H4B H 0.1541(12) 0.515(4) -0.124(3) 0.097(10) Uiso 1 1 d . . .
H12A H 0.4480(15) 1.548(5) -0.049(4) 0.127(13) Uiso 1 1 d . . .
H2B H 0.0961(12) 0.205(4) -0.148(3) 0.098(10) Uiso 1 1 d . . .
H13A H 0.495(2) 1.687(7) 0.169(5) 0.17(2) Uiso 1 1 d . . .
H13B H 0.4308(17) 1.828(6) 0.168(4) 0.138(15) Uiso 1 1 d . . .
H11B H 0.3695(12) 1.521(4) 0.159(3) 0.082(9) Uiso 1 1 d . . .
H2 H 0.0275(9) -0.373(3) -0.234(3) 0.055(7) Uiso 1 1 d . . .
H1 H 0.0755(11) -0.103(4) -0.172(3) 0.064(8) Uiso 1 1 d . . .
H3 H 0.0022(10) -0.495(4) -0.130(2) 0.061(7) Uiso 1 1 d . . .
H13C H 0.4703(18) 1.836(6) 0.059(5) 0.136(17) Uiso 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1U 0.0618(14) 0.0356(14) 0.0227(11) 0.0000(9) 0.0032(9) -0.0002(11)
N1 0.0760(13) 0.0404(13) 0.0218(10) -0.0009(8) 0.0061(9) -0.0142(10)
N2 0.0928(16) 0.0508(14) 0.0195(10) -0.0033(9) 0.0077(9) -0.0213(12)
O1 0.0941(12) 0.0429(10) 0.0213(8) -0.0016(7) 0.0111(7) -0.0107(9)
C4 0.0686(17) 0.0407(16) 0.0379(13) -0.0007(11) 0.0058(12) -0.0077(13)
C3 0.0688(16) 0.0391(15) 0.0365(13) 0.0006(11) 0.0050(12) -0.0035(12)
C1 0.0679(16) 0.0403(15) 0.0278(11) -0.0016(10) 0.0023(11) -0.0086(12)
C7 0.0752(18) 0.0421(16) 0.0497(14) -0.0030(13) 0.0055(14) -0.0067(14)
C5 0.0700(17) 0.0412(16) 0.0398(13) -0.0015(11) 0.0028(12) -0.0058(13)
C6 0.0747(18) 0.0430(17) 0.0458(14) -0.0007(12) 0.0063(13) -0.0074(14)
C2 0.0674(16) 0.0379(15) 0.0333(12) -0.0008(10) 0.0047(12) -0.0098(12)
C8 0.0754(19) 0.0423(17) 0.0556(15) -0.0061(13) 0.0108(14) -0.0123(14)
C9 0.082(2) 0.0484(18) 0.0557(16) -0.0037(14) 0.0058(15) -0.0113(15)
C10 0.078(2) 0.0509(19) 0.0687(19) -0.0036(15) 0.0092(16) -0.0125(15)
C11 0.083(2) 0.057(2) 0.086(2) -0.0081(18) 0.008(2) -0.0133(18)
C12 0.092(2) 0.056(2) 0.125(3) -0.008(2) 0.026(2) -0.0245(19)
C13 0.126(4) 0.081(4) 0.198(6) -0.033(4) 0.048(4) -0.038(3)
|
1101012.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101012.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101012
loop_
_publ_author_name
'Hashimoto, Masao'
'Tajima, Fukue'
'Eda, Kazuo'
'Yamamura, Kimiaki'
'Okazaki, Tadashi'
_publ_section_title
;
Exploration of plastic-like phases in alkylurea systems.
A thermal and X-ray study
;
_journal_issue 1-3
_journal_name_full 'Journal of Molecular Structure'
_journal_page_first 23
_journal_page_last 33
_journal_paper_doi 10.1016/j.molstruc.2004.08.008
_journal_volume 734
_journal_year 2005
_chemical_formula_moiety 'C14 H30 N2 O'
_chemical_formula_sum 'C14 H30 N2 O'
_chemical_formula_weight 242.40
_chemical_melting_point 384.6
_chemical_name_common n-tridecylurea
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_cell_angle_alpha 90.00
_cell_angle_beta 93.909(8)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 21.986(10)
_cell_length_b 7.405(3)
_cell_length_c 9.313(4)
_cell_measurement_reflns_used 882
_cell_measurement_temperature 200(2)
_cell_measurement_theta_max 26.862
_cell_measurement_theta_min 2.786
_cell_volume 1512.7(11)
_diffrn_ambient_temperature 200(2)
_diffrn_measurement_device_type 'CCD area detector'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0594
_diffrn_reflns_av_sigmaI/netI 0.0948
_diffrn_reflns_limit_h_max 28
_diffrn_reflns_limit_h_min -26
_diffrn_reflns_limit_k_max 8
_diffrn_reflns_limit_k_min -9
_diffrn_reflns_limit_l_max 10
_diffrn_reflns_limit_l_min -11
_diffrn_reflns_number 7795
_diffrn_reflns_theta_max 27.42
_diffrn_reflns_theta_min 1.86
_exptl_absorpt_coefficient_mu 0.066
_exptl_absorpt_correction_T_max 0.9940
_exptl_absorpt_correction_T_min 0.9587
_exptl_absorpt_correction_type empirical
_exptl_absorpt_process_details 'program SADABS ver. 2.03(Sheldrick)'
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 1.064
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 544
_exptl_crystal_size_max 0.64
_exptl_crystal_size_mid 0.58
_exptl_crystal_size_min 0.09
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 0.937
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 274
_refine_ls_number_reflns 3054
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 0.937
_refine_ls_R_factor_all 0.1411
_refine_ls_R_factor_gt 0.0801
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1032P)^2^+1.6681P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.2073
_refine_ls_wR_factor_ref 0.2288
_reflns_number_gt 1719
_reflns_number_total 3054
_reflns_threshold_expression >2sigma(I)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 1101012
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.09661(15) 0.9759(4) 0.0452(3) 0.0264(7) Uani 1 1 d . . .
C2 C 0.12883(15) 0.8321(4) 0.1371(3) 0.0279(7) Uani 1 1 d . . .
C3 C 0.15308(16) 0.6805(4) 0.0480(3) 0.0293(7) Uani 1 1 d . . .
C4 C 0.18862(16) 0.5381(4) 0.1357(3) 0.0307(7) Uani 1 1 d . . .
C5 C 0.21388(16) 0.3880(4) 0.0447(3) 0.0310(7) Uani 1 1 d . . .
C6 C 0.24955(17) 0.2450(4) 0.1329(4) 0.0350(8) Uani 1 1 d . . .
C7 C 0.27554(17) 0.0956(4) 0.0427(3) 0.0340(8) Uani 1 1 d . . .
C8 C 0.31119(17) -0.0458(5) 0.1313(4) 0.0377(8) Uani 1 1 d . . .
C9 C 0.33681(16) -0.1965(5) 0.0410(4) 0.0369(8) Uani 1 1 d . . .
C10 C 0.37323(18) -0.3370(5) 0.1287(4) 0.0422(9) Uani 1 1 d . . .
C11 C 0.39769(17) -0.4914(5) 0.0407(4) 0.0416(9) Uani 1 1 d . . .
C12 C 0.4353(2) -0.6269(6) 0.1293(5) 0.0554(11) Uani 1 1 d . . .
C13 C 0.4589(2) -0.7837(6) 0.0433(6) 0.0617(12) Uani 1 1 d . . .
C1U C 0.04806(13) 1.2714(4) 0.0760(3) 0.0239(7) Uani 1 1 d . . .
H1 H 0.0777(14) 1.115(5) 0.226(4) 0.037(9) Uiso 1 1 d . . .
H2 H 0.0292(13) 1.373(4) 0.256(4) 0.030(9) Uiso 1 1 d . . .
H3 H 0.0050(18) 1.483(6) 0.128(4) 0.067(13) Uiso 1 1 d . . .
H1A H 0.1236(12) 1.027(4) -0.023(3) 0.022(7) Uiso 1 1 d . . .
H2A H 0.1644(13) 0.891(4) 0.203(3) 0.031(8) Uiso 1 1 d . . .
H3A H 0.1801(14) 0.724(5) -0.026(4) 0.037(9) Uiso 1 1 d . . .
H4A H 0.2241(15) 0.591(5) 0.198(4) 0.043(9) Uiso 1 1 d . . .
H5A H 0.2393(14) 0.438(5) -0.020(3) 0.034(9) Uiso 1 1 d . . .
H6A H 0.2839(17) 0.294(5) 0.189(4) 0.052(11) Uiso 1 1 d . . .
H7A H 0.3035(14) 0.138(5) -0.026(4) 0.036(9) Uiso 1 1 d . . .
H8A H 0.3468(15) 0.008(5) 0.183(4) 0.037(9) Uiso 1 1 d . . .
H9A H 0.3651(13) -0.149(4) -0.027(3) 0.025(8) Uiso 1 1 d . . .
H10A H 0.4096(14) -0.279(5) 0.179(3) 0.034(9) Uiso 1 1 d . . .
H11A H 0.4241(15) -0.444(5) -0.042(4) 0.047(10) Uiso 1 1 d . . .
H12A H 0.4708(16) -0.564(5) 0.168(4) 0.046(10) Uiso 1 1 d . . .
H13A H 0.4848(19) -0.736(6) -0.042(5) 0.074(14) Uiso 1 1 d . . .
H1B H 0.0609(14) 0.925(5) -0.007(3) 0.036(9) Uiso 1 1 d . . .
H2B H 0.1016(16) 0.784(5) 0.201(4) 0.051(10) Uiso 1 1 d . . .
H3B H 0.1183(14) 0.629(4) -0.007(3) 0.036(9) Uiso 1 1 d . . .
H4B H 0.1624(15) 0.484(5) 0.204(4) 0.046(10) Uiso 1 1 d . . .
H5B H 0.1765(14) 0.330(4) -0.006(3) 0.035(9) Uiso 1 1 d . . .
H6B H 0.2198(15) 0.190(5) 0.199(4) 0.047(10) Uiso 1 1 d . . .
H7B H 0.2416(13) 0.039(4) -0.014(3) 0.028(8) Uiso 1 1 d . . .
H8B H 0.2817(17) -0.099(5) 0.201(4) 0.057(11) Uiso 1 1 d . . .
H9B H 0.3016(14) -0.252(4) -0.009(3) 0.028(8) Uiso 1 1 d . . .
H10B H 0.3478(18) -0.391(6) 0.209(5) 0.078(14) Uiso 1 1 d . . .
H11B H 0.3639(14) -0.557(5) -0.011(3) 0.035(9) Uiso 1 1 d . . .
H12B H 0.409(2) -0.678(7) 0.203(5) 0.089(16) Uiso 1 1 d . . .
H13B H 0.4257(18) -0.852(6) 0.002(4) 0.058(12) Uiso 1 1 d . . .
H13C H 0.486(2) -0.869(7) 0.097(5) 0.096(16) Uiso 1 1 d . . .
N1 N 0.07496(12) 1.1207(3) 0.1330(2) 0.0283(6) Uani 1 1 d . . .
N2 N 0.02867(14) 1.3936(4) 0.1683(3) 0.0325(7) Uani 1 1 d . . .
O1 O 0.04305(10) 1.2940(3) -0.05739(19) 0.0304(6) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0447(19) 0.0175(15) 0.0173(14) -0.0017(11) 0.0055(13) 0.0041(13)
C2 0.0459(19) 0.0170(15) 0.0209(14) 0.0008(12) 0.0045(13) 0.0068(13)
C3 0.0459(19) 0.0177(15) 0.0243(15) -0.0013(12) 0.0033(14) 0.0032(14)
C4 0.049(2) 0.0176(16) 0.0249(15) 0.0006(12) 0.0018(14) 0.0057(14)
C5 0.0462(19) 0.0189(16) 0.0280(15) 0.0005(13) 0.0043(14) 0.0010(14)
C6 0.050(2) 0.0192(16) 0.0354(18) -0.0015(13) 0.0016(16) 0.0056(15)
C7 0.049(2) 0.0200(16) 0.0327(17) -0.0020(13) 0.0013(15) 0.0044(15)
C8 0.051(2) 0.0232(17) 0.0389(18) 0.0007(14) -0.0001(16) 0.0072(15)
C9 0.047(2) 0.0238(17) 0.0391(19) 0.0004(15) 0.0008(16) 0.0041(15)
C10 0.056(2) 0.0272(19) 0.043(2) -0.0002(15) -0.0018(17) 0.0127(16)
C11 0.050(2) 0.0280(19) 0.046(2) -0.0016(16) -0.0035(17) 0.0084(16)
C12 0.065(3) 0.037(2) 0.063(3) -0.004(2) -0.007(2) 0.018(2)
C13 0.063(3) 0.038(2) 0.082(3) -0.007(2) -0.006(3) 0.017(2)
C1U 0.0429(17) 0.0135(14) 0.0159(13) 0.0004(10) 0.0057(11) 0.0003(12)
N1 0.0569(17) 0.0171(13) 0.0113(11) 0.0015(10) 0.0042(10) 0.0101(11)
N2 0.0656(19) 0.0189(13) 0.0135(12) 0.0002(10) 0.0052(12) 0.0119(13)
O1 0.0614(14) 0.0170(11) 0.0130(10) 0.0020(8) 0.0035(8) 0.0057(10)
|
1101013.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101013.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101013
loop_
_publ_author_name
'Hashimoto, Masao'
'Tajima, Fukue'
'Eda, Kazuo'
'Yamamura, Kimiaki'
'Okazaki, Tadashi'
_publ_section_title
;
Exploration of plastic-like phases in alkylurea systems.
A thermal and X-ray study
;
_journal_issue 1-3
_journal_name_full 'Journal of Molecular Structure'
_journal_page_first 23
_journal_page_last 33
_journal_paper_doi 10.1016/j.molstruc.2004.08.008
_journal_volume 734
_journal_year 2005
_chemical_formula_moiety 'C15 H32 N2 O'
_chemical_formula_sum 'C15 H32 N2 O'
_chemical_formula_weight 256.43
_chemical_melting_point 387.4
_chemical_name_common n-tetradecylurea
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_cell_angle_alpha 90.00
_cell_angle_beta 94.882(6)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 23.601(7)
_cell_length_b 7.639(2)
_cell_length_c 9.326(3)
_cell_measurement_reflns_used 533
_cell_measurement_temperature 303(2)
_cell_measurement_theta_max 22.548
_cell_measurement_theta_min 2.599
_cell_volume 1675.4(9)
_diffrn_ambient_temperature 303(2)
_diffrn_measurement_device_type 'CCD area detector'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0616
_diffrn_reflns_av_sigmaI/netI 0.1169
_diffrn_reflns_limit_h_max 26
_diffrn_reflns_limit_h_min -28
_diffrn_reflns_limit_k_max 9
_diffrn_reflns_limit_k_min -8
_diffrn_reflns_limit_l_max 11
_diffrn_reflns_limit_l_min -11
_diffrn_reflns_number 9234
_diffrn_reflns_theta_max 27.43
_diffrn_reflns_theta_min 1.73
_exptl_absorpt_coefficient_mu 0.063
_exptl_absorpt_correction_T_max 0.9987
_exptl_absorpt_correction_T_min 0.7964
_exptl_absorpt_correction_type empirical
_exptl_absorpt_process_details 'program SADABS ver. 2.03(Sheldrick)'
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 1.017
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 576
_exptl_crystal_size_max 0.77
_exptl_crystal_size_mid 0.41
_exptl_crystal_size_min 0.02
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 0.831
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 280
_refine_ls_number_reflns 3445
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 0.831
_refine_ls_R_factor_all 0.1789
_refine_ls_R_factor_gt 0.0583
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0730P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1353
_refine_ls_wR_factor_ref 0.1660
_reflns_number_gt 1359
_reflns_number_total 3445
_reflns_threshold_expression >2sigma(I)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 1101013
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.41026(12) 0.9919(3) 1.0101(2) 0.0505(7) Uani 1 1 d . . .
C2 C 0.38096(12) 0.8519(3) 1.0897(3) 0.0526(7) Uani 1 1 d . . .
C3 C 0.35724(13) 0.7060(3) 0.9928(3) 0.0554(7) Uani 1 1 d . . .
C4 C 0.32531(13) 0.5667(3) 1.0676(3) 0.0550(7) Uani 1 1 d . . .
C5 C 0.30126(14) 0.4237(3) 0.9681(3) 0.0591(7) Uani 1 1 d . . .
C6 C 0.26885(14) 0.2840(3) 1.0424(3) 0.0606(7) Uani 1 1 d . . .
C7 C 0.24308(14) 0.1433(4) 0.9429(3) 0.0629(7) Uani 1 1 d . . .
C8 C 0.21092(15) 0.0048(4) 1.0163(3) 0.0670(8) Uani 1 1 d . . .
C9 C 0.18452(15) -0.1341(4) 0.9157(3) 0.0704(8) Uani 1 1 d . . .
C10 C 0.15160(17) -0.2738(4) 0.9879(4) 0.0790(9) Uani 1 1 d . . .
C11 C 0.12522(18) -0.4098(5) 0.8877(4) 0.0878(10) Uani 1 1 d . . .
C12 C 0.09361(19) -0.5530(5) 0.9555(4) 0.0973(11) Uani 1 1 d . . .
C13 C 0.0694(3) -0.6891(6) 0.8484(5) 0.1313(16) Uani 1 1 d . . .
C14 C 0.0375(2) -0.8293(5) 0.9130(6) 0.175(2) Uani 1 1 d . . .
H14A H 0.0612 -0.8842 0.9888 0.263 Uiso 1 1 calc R . .
H14B H 0.0259 -0.9146 0.8408 0.263 Uiso 1 1 calc R . .
H14C H 0.0045 -0.7808 0.9516 0.263 Uiso 1 1 calc R . .
C1U C 0.45608(9) 1.2767(3) 1.0574(2) 0.0444(6) Uani 1 1 d . . .
H1 H 0.4263(10) 1.126(3) 1.194(3) 0.060(7) Uiso 1 1 d . . .
H2 H 0.4690(9) 1.373(3) 1.245(2) 0.051(7) Uiso 1 1 d . . .
H3 H 0.4968(10) 1.487(3) 1.128(2) 0.063(7) Uiso 1 1 d . . .
H1A H 0.4422(9) 0.942(3) 0.959(2) 0.062(7) Uiso 1 1 d . . .
H2A H 0.4056(10) 0.820(3) 1.169(3) 0.077(9) Uiso 1 1 d . . .
H3A H 0.3880(10) 0.663(3) 0.942(2) 0.065(8) Uiso 1 1 d . . .
H4A H 0.3517(10) 0.513(3) 1.149(3) 0.082(8) Uiso 1 1 d . . .
H5A H 0.3308(11) 0.368(3) 0.915(3) 0.085(9) Uiso 1 1 d . . .
H6A H 0.2938(11) 0.234(3) 1.121(3) 0.089(9) Uiso 1 1 d . . .
H7A H 0.2724(12) 0.087(4) 0.888(3) 0.096(10) Uiso 1 1 d . . .
H8A H 0.2380(11) -0.054(4) 1.101(3) 0.103(10) Uiso 1 1 d . . .
H9A H 0.2134(12) -0.181(4) 0.854(3) 0.096(10) Uiso 1 1 d . . .
H10A H 0.1770(13) -0.336(4) 1.065(3) 0.120(12) Uiso 1 1 d . . .
H11A H 0.1571(13) -0.462(4) 0.829(3) 0.113(12) Uiso 1 1 d . . .
H12A H 0.1198(13) -0.609(4) 1.034(3) 0.116(13) Uiso 1 1 d . . .
H13A H 0.104(2) -0.741(6) 0.800(6) 0.23(3) Uiso 1 1 d . . .
H1B H 0.3837(9) 1.044(3) 0.934(2) 0.054(6) Uiso 1 1 d . . .
H2B H 0.3489(10) 0.907(3) 1.146(2) 0.074(8) Uiso 1 1 d . . .
H3B H 0.3314(11) 0.747(3) 0.912(3) 0.090(9) Uiso 1 1 d . . .
H4B H 0.2943(10) 0.620(3) 1.117(3) 0.072(8) Uiso 1 1 d . . .
H5B H 0.2774(10) 0.468(3) 0.888(3) 0.072(8) Uiso 1 1 d . . .
H6B H 0.2364(10) 0.345(3) 1.091(2) 0.066(7) Uiso 1 1 d . . .
H7B H 0.2172(9) 0.196(3) 0.865(3) 0.062(7) Uiso 1 1 d . . .
H8B H 0.1812(10) 0.051(3) 1.068(2) 0.059(7) Uiso 1 1 d . . .
H9B H 0.1594(11) -0.082(4) 0.835(3) 0.092(9) Uiso 1 1 d . . .
H10B H 0.1235(14) -0.224(4) 1.035(4) 0.127(14) Uiso 1 1 d . . .
H11B H 0.0952(14) -0.348(4) 0.823(3) 0.123(13) Uiso 1 1 d . . .
H12B H 0.0626(13) -0.510(4) 1.016(3) 0.111(13) Uiso 1 1 d . . .
H13B H 0.029(2) -0.629(6) 0.811(5) 0.22(2) Uiso 1 1 d . . .
N1 N 0.43143(9) 1.1308(2) 1.1050(2) 0.0509(6) Uani 1 1 d . . .
N2 N 0.47456(10) 1.3926(3) 1.1567(2) 0.0580(6) Uani 1 1 d . . .
O1 O 0.46080(7) 1.29849(18) 0.92774(14) 0.0535(5) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0717(19) 0.0455(15) 0.0345(13) 0.0007(11) 0.0060(13) -0.0083(13)
C2 0.0690(18) 0.0466(16) 0.0428(14) 0.0010(12) 0.0086(14) -0.0100(13)
C3 0.073(2) 0.0475(15) 0.0458(15) -0.0016(13) 0.0072(14) -0.0123(14)
C4 0.0714(19) 0.0477(15) 0.0461(15) -0.0005(13) 0.0065(14) -0.0119(14)
C5 0.079(2) 0.0486(16) 0.0502(15) 0.0003(14) 0.0060(16) -0.0117(15)
C6 0.079(2) 0.0486(16) 0.0549(16) 0.0015(14) 0.0099(15) -0.0162(15)
C7 0.081(2) 0.0535(17) 0.0549(16) -0.0002(14) 0.0070(16) -0.0141(15)
C8 0.088(2) 0.0571(18) 0.0568(17) -0.0034(14) 0.0139(17) -0.0213(15)
C9 0.090(2) 0.0561(19) 0.0653(18) -0.0027(15) 0.0100(19) -0.0205(16)
C10 0.095(3) 0.064(2) 0.078(2) -0.0087(18) 0.011(2) -0.0306(19)
C11 0.103(3) 0.068(2) 0.091(2) 0.0001(19) 0.002(2) -0.028(2)
C12 0.109(3) 0.068(2) 0.115(3) -0.001(2) 0.013(3) -0.034(2)
C13 0.146(4) 0.088(3) 0.156(4) 0.001(3) -0.015(4) -0.051(3)
C14 0.180(5) 0.122(4) 0.220(5) -0.005(4) -0.002(4) -0.076(3)
C1U 0.0603(15) 0.0398(14) 0.0331(13) -0.0003(11) 0.0041(11) -0.0031(11)
N1 0.0792(15) 0.0451(12) 0.0283(11) 0.0000(9) 0.0044(10) -0.0155(10)
N2 0.0951(17) 0.0521(14) 0.0276(11) -0.0007(10) 0.0103(11) -0.0237(12)
O1 0.0899(13) 0.0476(10) 0.0243(8) -0.0012(7) 0.0117(7) -0.0146(9)
|
1101014.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101014.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101014
loop_
_publ_author_name
'Hashimoto, Masao'
'Tajima, Fukue'
'Eda, Kazuo'
'Yamamura, Kimiaki'
'Okazaki, Tadashi'
_publ_section_title
;
Exploration of plastic-like phases in alkylurea systems.
A thermal and X-ray study
;
_journal_issue 1-3
_journal_name_full 'Journal of Molecular Structure'
_journal_page_first 23
_journal_page_last 33
_journal_paper_doi 10.1016/j.molstruc.2004.08.008
_journal_volume 734
_journal_year 2005
_chemical_formula_moiety 'C15 H32 N2 O'
_chemical_formula_sum 'C15 H32 N2 O'
_chemical_formula_weight 256.43
_chemical_melting_point 387.4
_chemical_name_common n-tetradecylurea
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_cell_angle_alpha 90.00
_cell_angle_beta 90.332(5)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 23.257(6)
_cell_length_b 7.4723(19)
_cell_length_c 9.269(2)
_cell_measurement_reflns_used 1299
_cell_measurement_temperature 153(2)
_cell_measurement_theta_max 25.996
_cell_measurement_theta_min 2.628
_cell_volume 1610.8(7)
_diffrn_ambient_temperature 153(2)
_diffrn_measurement_device_type 'CCD area detector'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0648
_diffrn_reflns_av_sigmaI/netI 0.0887
_diffrn_reflns_limit_h_max 28
_diffrn_reflns_limit_h_min -29
_diffrn_reflns_limit_k_max 9
_diffrn_reflns_limit_k_min -6
_diffrn_reflns_limit_l_max 11
_diffrn_reflns_limit_l_min -11
_diffrn_reflns_number 8633
_diffrn_reflns_theta_max 27.23
_diffrn_reflns_theta_min 2.63
_exptl_absorpt_coefficient_mu 0.066
_exptl_absorpt_correction_T_max 0.9987
_exptl_absorpt_correction_T_min 0.7007
_exptl_absorpt_correction_type empirical
_exptl_absorpt_process_details 'program SADABS ver. 2.03(Sheldrick)'
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 1.057
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 576
_exptl_crystal_size_max 0.77
_exptl_crystal_size_mid 0.41
_exptl_crystal_size_min 0.02
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 0.882
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 291
_refine_ls_number_reflns 3296
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 0.882
_refine_ls_R_factor_all 0.1301
_refine_ls_R_factor_gt 0.0602
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0875P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1349
_refine_ls_wR_factor_ref 0.1587
_reflns_number_gt 1781
_reflns_number_total 3296
_reflns_threshold_expression >2sigma(I)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 1101014
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1U C 0.04464(9) -0.2723(3) 0.5692(2) 0.0216(5) Uani 1 1 d . . .
N1 N 0.06892(8) -0.1241(3) 0.62383(19) 0.0248(5) Uani 1 1 d . . .
N2 N 0.02506(9) -0.3934(3) 0.66336(19) 0.0283(5) Uani 1 1 d . . .
O1 O 0.04011(6) -0.2946(2) 0.43560(14) 0.0273(4) Uani 1 1 d . . .
C4 C 0.17415(10) 0.4551(3) 0.6263(2) 0.0267(5) Uani 1 1 d . . .
C6 C 0.23022(10) 0.7461(3) 0.6288(2) 0.0281(6) Uani 1 1 d . . .
C2 C 0.11829(10) 0.1636(3) 0.6255(2) 0.0258(5) Uani 1 1 d . . .
C1 C 0.09151(11) 0.0178(3) 0.5342(2) 0.0249(5) Uani 1 1 d . . .
C5 C 0.20222(10) 0.6012(3) 0.5374(2) 0.0268(5) Uani 1 1 d . . .
C8 C 0.28766(11) 1.0354(3) 0.6370(2) 0.0302(6) Uani 1 1 d . . .
C7 C 0.26099(11) 0.8896(3) 0.5437(2) 0.0302(6) Uani 1 1 d . . .
C9 C 0.31978(11) 1.1777(3) 0.5527(3) 0.0319(6) Uani 1 1 d . . .
C3 C 0.14458(10) 0.3120(3) 0.5362(2) 0.0266(5) Uani 1 1 d . . .
C10 C 0.34539(11) 1.3245(3) 0.6462(3) 0.0327(6) Uani 1 1 d . . .
C12 C 0.40193(11) 1.6144(4) 0.6578(3) 0.0347(6) Uani 1 1 d . . .
C11 C 0.37859(12) 1.4651(4) 0.5635(3) 0.0372(6) Uani 1 1 d . . .
C13 C 0.43631(14) 1.7539(4) 0.5786(3) 0.0472(7) Uani 1 1 d . . .
C14 C 0.45950(16) 1.9003(5) 0.6759(4) 0.0590(9) Uani 1 1 d . . .
H12A H 0.3677(10) 1.673(3) 0.708(2) 0.036(6) Uiso 1 1 d . . .
H10B H 0.3732(10) 1.267(3) 0.721(3) 0.036(6) Uiso 1 1 d . . .
H11B H 0.4105(11) 1.409(4) 0.516(3) 0.051(8) Uiso 1 1 d . . .
H5B H 0.2330(10) 0.553(3) 0.478(3) 0.037(7) Uiso 1 1 d . . .
H10A H 0.3131(10) 1.383(3) 0.696(3) 0.040(7) Uiso 1 1 d . . .
H8A H 0.2559(10) 1.097(4) 0.694(3) 0.044(7) Uiso 1 1 d . . .
H8B H 0.3139(9) 0.980(3) 0.708(2) 0.034(6) Uiso 1 1 d . . .
H7A H 0.2316(9) 0.948(3) 0.470(2) 0.030(6) Uiso 1 1 d . . .
H9B H 0.3494(10) 1.118(4) 0.496(3) 0.045(7) Uiso 1 1 d . . .
H3B H 0.1717(10) 0.264(3) 0.471(3) 0.034(6) Uiso 1 1 d . . .
H6A H 0.2007(10) 0.807(3) 0.694(3) 0.040(7) Uiso 1 1 d . . .
H1B H 0.1196(9) -0.033(3) 0.474(2) 0.028(6) Uiso 1 1 d . . .
H7B H 0.2913(10) 0.835(4) 0.482(3) 0.048(7) Uiso 1 1 d . . .
H5A H 0.1718(10) 0.655(3) 0.472(3) 0.041(7) Uiso 1 1 d . . .
H4B H 0.2041(10) 0.399(3) 0.686(2) 0.034(6) Uiso 1 1 d . . .
H6B H 0.2582(10) 0.686(3) 0.696(3) 0.039(7) Uiso 1 1 d . . .
H9A H 0.2929(10) 1.236(3) 0.486(3) 0.042(7) Uiso 1 1 d . . .
H4A H 0.1454(10) 0.514(3) 0.691(3) 0.037(7) Uiso 1 1 d . . .
H1A H 0.0603(10) 0.065(4) 0.474(3) 0.044(7) Uiso 1 1 d . . .
H11A H 0.3540(10) 1.521(3) 0.486(3) 0.046(7) Uiso 1 1 d . . .
H2B H 0.1473(9) 0.116(3) 0.689(2) 0.028(6) Uiso 1 1 d . . .
H13B H 0.4721(11) 1.690(4) 0.537(3) 0.057(8) Uiso 1 1 d . . .
H2A H 0.0865(10) 0.208(3) 0.689(3) 0.042(7) Uiso 1 1 d . . .
H3A H 0.1129(10) 0.368(3) 0.472(3) 0.043(7) Uiso 1 1 d . . .
H14B H 0.4806(14) 1.986(5) 0.623(3) 0.081(11) Uiso 1 1 d . . .
H13A H 0.4126(13) 1.809(4) 0.507(3) 0.068(10) Uiso 1 1 d . . .
H14A H 0.4286(14) 1.959(5) 0.739(3) 0.088(12) Uiso 1 1 d . . .
H14C H 0.4892(14) 1.853(4) 0.746(4) 0.086(11) Uiso 1 1 d . . .
H2 H 0.0285(10) -0.371(3) 0.758(3) 0.047(7) Uiso 1 1 d . . .
H12B H 0.4264(11) 1.557(4) 0.732(3) 0.049(8) Uiso 1 1 d . . .
H1 H 0.0711(9) -0.120(3) 0.713(3) 0.034(7) Uiso 1 1 d . . .
H3 H 0.0064(11) -0.494(4) 0.635(3) 0.049(8) Uiso 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1U 0.0275(11) 0.0186(12) 0.0186(11) -0.0011(9) -0.0005(8) -0.0013(10)
N1 0.0397(11) 0.0225(11) 0.0123(9) -0.0010(8) 0.0000(7) -0.0073(9)
N2 0.0466(12) 0.0223(11) 0.0160(9) 0.0007(8) 0.0004(8) -0.0122(10)
O1 0.0467(9) 0.0231(9) 0.0121(7) -0.0003(7) -0.0015(6) -0.0071(8)
C4 0.0343(13) 0.0218(13) 0.0241(11) -0.0015(10) -0.0017(10) -0.0042(11)
C6 0.0396(14) 0.0207(14) 0.0238(11) -0.0004(9) -0.0021(10) -0.0063(11)
C2 0.0302(13) 0.0251(14) 0.0220(11) -0.0007(9) 0.0003(10) -0.0034(10)
C1 0.0368(13) 0.0192(12) 0.0187(11) -0.0004(9) 0.0010(10) -0.0041(11)
C5 0.0334(13) 0.0211(12) 0.0257(11) -0.0002(10) -0.0008(10) -0.0043(11)
C8 0.0396(14) 0.0217(13) 0.0293(12) -0.0002(10) -0.0003(11) -0.0042(11)
C7 0.0397(14) 0.0238(13) 0.0271(11) 0.0002(11) -0.0002(10) -0.0069(12)
C9 0.0420(14) 0.0254(14) 0.0283(12) -0.0011(11) 0.0003(11) -0.0066(12)
C3 0.0369(14) 0.0208(13) 0.0222(11) -0.0007(10) 0.0005(10) -0.0031(11)
C10 0.0417(15) 0.0246(14) 0.0319(13) 0.0002(11) 0.0008(11) -0.0062(12)
C12 0.0387(15) 0.0291(14) 0.0362(13) 0.0016(12) -0.0023(11) -0.0062(12)
C11 0.0462(16) 0.0314(15) 0.0339(13) 0.0002(11) 0.0020(12) -0.0094(13)
C13 0.0598(19) 0.0378(18) 0.0439(16) -0.0004(13) 0.0008(14) -0.0180(15)
C14 0.074(2) 0.050(2) 0.0532(18) -0.0015(17) 0.0006(18) -0.0336(19)
|
1101015.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-14 17:31:13 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277831 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/10/1101015.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101015
loop_
_publ_author_name
'Eda, Kazuo'
'Uno, Yuichi'
'Nagai, Noriko'
'Sotani, Noriyuki'
'Whittingham, M. Stanley'
_publ_section_title
;
Crystal structure of cobalt molybdate hydrate CoMoO~4~·nH2O
;
_journal_coden_ASTM JSSCBI
_journal_issue 9
_journal_name_full 'Journal of Solid State Chemistry'
_journal_page_first 2791
_journal_page_last 2797
_journal_paper_doi 10.1016/j.jssc.2005.06.014
_journal_volume 178
_journal_year 2005
_chemical_formula_moiety '2(Co2 H2 Mo2 O9), 0.5(H4 O2)'
_chemical_formula_sum 'Co4 H6 Mo4 O19'
_chemical_formula_weight 929.52
_chemical_name_common 'cobalt molybdate hydrate'
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_symmetry_cell_setting triclinic
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_cell_angle_alpha 76.617(3)
_cell_angle_beta 84.188(7)
_cell_angle_gamma 74.510(8)
_cell_formula_units_Z 1
_cell_length_a 6.844(2)
_cell_length_b 6.933(2)
_cell_length_c 9.339(2)
_cell_measurement_reflns_used 1600
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 27.081
_cell_measurement_theta_min 2.244
_cell_volume 415.1(2)
_diffrn_ambient_temperature 293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type 'CCD area detector'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0500
_diffrn_reflns_av_sigmaI/netI 0.1135
_diffrn_reflns_limit_h_max 8
_diffrn_reflns_limit_h_min -8
_diffrn_reflns_limit_k_max 8
_diffrn_reflns_limit_k_min -8
_diffrn_reflns_limit_l_max 11
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_number 1569
_diffrn_reflns_theta_max 27.21
_diffrn_reflns_theta_min 2.24
_diffrn_standards_decay_% ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_number ?
_exptl_absorpt_coefficient_mu 6.912
_exptl_absorpt_correction_T_max 0.8195
_exptl_absorpt_correction_T_min 0.5356
_exptl_absorpt_correction_type empirical
_exptl_absorpt_process_details 'program TWINABS'
_exptl_crystal_colour purple
_exptl_crystal_density_diffrn 3.758
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description needle
_exptl_crystal_F_000 436
_exptl_crystal_size_max 0.19
_exptl_crystal_size_mid 0.04
_exptl_crystal_size_min 0.03
_refine_ls_extinction_coef ?
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 0.984
_refine_ls_hydrogen_treatment undef
_refine_ls_matrix_type full
_refine_ls_number_parameters 122
_refine_ls_number_reflns 1569
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 0.984
_refine_ls_R_factor_all 0.0888
_refine_ls_R_factor_gt 0.0683
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1013P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1634
_refine_ls_wR_factor_ref 0.1707
_reflns_number_gt 1129
_reflns_number_total 1569
_reflns_threshold_expression >2sigma(I)
_cod_database_code 1101015
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.1543(3) 0.6464(3) 0.6992(2) 0.0113(5) Uani 1 1 d . . .
Co2 Co 0.1962(3) 0.8287(3) 0.9727(2) 0.0092(5) Uani 1 1 d . . .
Mo1 Mo 0.00589(17) 0.19354(18) 0.68448(14) 0.0111(4) Uani 1 1 d . . .
Mo2 Mo 0.24821(17) 0.29425(17) 1.05221(14) 0.0090(4) Uani 1 1 d . . .
O1 O 0.1447(14) -0.0726(14) 0.7476(11) 0.015(2) Uani 1 1 d . . .
O2 O 0.1569(16) 0.3646(15) 0.6738(13) 0.021(2) Uani 1 1 d . . .
O3 O -0.0826(16) 0.2211(15) 0.5125(13) 0.024(3) Uani 1 1 d . . .
O4 O -0.2102(14) 0.2633(14) 0.8019(11) 0.015(2) Uani 1 1 d . . .
O5 O 0.2054(15) 0.5470(15) 0.9301(12) 0.015(2) Uiso 1 1 d . . .
O6 O 0.1284(15) 0.1361(14) 0.9831(12) 0.017(2) Uani 1 1 d . . .
O7 O 0.1589(13) 0.3093(15) 1.2303(12) 0.018(2) Uani 1 1 d . . .
O8 O 0.5048(13) 0.1891(15) 1.0582(12) 0.019(2) Uani 1 1 d . . .
O9 O 0.4685(16) 0.5952(17) 0.6310(12) 0.025(3) Uani 1 1 d . . .
O10 O -0.456(6) -0.016(6) 0.543(5) 0.081(13) Uani 0.50 1 d P . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0121(10) 0.0093(10) 0.0133(11) -0.0044(8) 0.0018(8) -0.0034(8)
Co2 0.0080(9) 0.0067(10) 0.0140(11) -0.0047(8) 0.0035(8) -0.0032(7)
Mo1 0.0132(6) 0.0055(6) 0.0145(7) -0.0029(5) 0.0030(5) -0.0029(5)
Mo2 0.0091(6) 0.0043(6) 0.0148(7) -0.0037(5) 0.0017(5) -0.0031(5)
O1 0.013(5) 0.011(5) 0.019(6) -0.002(4) 0.000(4) -0.002(4)
O2 0.029(6) 0.004(5) 0.028(6) -0.007(5) -0.001(5) 0.000(4)
O3 0.027(6) 0.012(6) 0.032(7) -0.004(5) 0.000(5) -0.005(5)
O4 0.015(5) 0.011(5) 0.020(6) -0.004(4) 0.002(4) -0.004(4)
O6 0.016(5) 0.006(5) 0.028(7) -0.007(5) 0.010(5) 0.000(4)
O7 0.008(5) 0.021(6) 0.026(6) -0.010(5) 0.009(4) -0.003(4)
O8 0.006(5) 0.021(6) 0.029(7) -0.006(5) 0.011(4) -0.005(4)
O9 0.018(6) 0.031(7) 0.022(7) -0.010(5) 0.013(5) -0.001(5)
O10 0.08(3) 0.05(2) 0.11(4) 0.03(2) -0.03(2) -0.03(2)
|
1101016.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-17 13:26:19 +0200 (Thu, 17 Mar 2016) $
#$Revision: 178233 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101016.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101016
loop_
_publ_author_name
'Thundathil, Mary A.'
'Jones, Camille Y.'
'Snyder, G. Jeffrey'
'Haile, Sossina M.'
_publ_section_title
;
Nonstoichiometry, Structure, and Electrical Properties of "SrPrO~3~"
;
_journal_coden_ASTM CMATEX
_journal_issue 20
_journal_name_full 'Chemistry of Materials'
_journal_page_first 5146
_journal_page_last 5154
_journal_paper_doi 10.1021/cm050895k
_journal_volume 17
_journal_year 2005
_chemical_formula_sum 'O Pr0.33 Sr0.32'
_chemical_formula_weight 91.10
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall '-P 2c 2ab'
_symmetry_space_group_name_H-M 'P b n m'
_audit_author_name mary
_audit_creation_date 2004-06-07T16:29
_audit_creation_method 'from EXP file using GSAS2CIF'
_audit_update_record
' 2004-06-07T16:29 Initial CIF as created by GSAS2CIF'
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_formula_units_Z 12
_cell_length_a 5.97469(17)
_cell_length_b 6.11883(17)
_cell_length_c 8.53249(24)
_cell_volume 311.93158
_computing_structure_refinement GSAS
_diffrn_radiation_probe neutron
_diffrn_radiation_wavelength 1.5398
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 1.00000
_exptl_absorpt_process_details
; GSAS Absorption/surface roughness correction: function number 0
No correction is applied.
;
_pd_block_id 2004-06-07T16:29|SRPRO3_80K_PBNM|mary|1
_pd_calc_method 'Rietveld Refinement'
_pd_meas_2theta_range_inc 0.05
_pd_meas_2theta_range_max 167.95
_pd_meas_2theta_range_min 3.0
_pd_meas_number_of_points 3300
_pd_phase_name SrPrO3_300K
_pd_proc_2theta_range_inc 0.05
_pd_proc_2theta_range_max 167.9933
_pd_proc_2theta_range_min 3.0433
_pd_proc_info_datetime 2004-06-07T16:29:39
_pd_proc_ls_background_function
; GSAS Background function number 1 with 14 terms.
Shifted Chebyshev function of 1st kind
1: 129.690 2: -19.8403 3: 26.9325 4: 4.65874
5: 6.62281 6: -1.85601 7: 4.64037 8: -2.60379
9: 3.50988 10: 0.618197 11: 0.794745 12: -0.423208
13: 1.69707 14: -1.71819
;
_pd_proc_ls_peak_cutoff 0.00500
_pd_proc_ls_profile_function
;
CW Profile function number 1 with 6 terms
Profile coefficients for Simpson's rule integration of Gaussian function
C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
Cooper & Sayer, J. Appl. Cryst., 8, 615-618 (1975).
Thomas, J. Appl. Cryst., 10, 12-13(1977).
#1(U) = 336.822 #2(V) = -348.014 #3(W) = 209.563
#4(asym) = -0.3932 #5(F1) = 0.000 #6(F2) = 0.000
Peak tails are ignored where the intensity is below 0.0050 times the peak
Aniso. broadening axis 0.0 0.0 1.0
;
_pd_proc_ls_prof_R_factor 0.0314
_pd_proc_ls_prof_wR_expected 0.0342
_pd_proc_ls_prof_wR_factor 0.0397
_pd_proc_number_of_points 3300
_refine_ls_goodness_of_fit_all 1.17
_refine_ls_matrix_type full
_refine_ls_number_parameters 52
_refine_ls_number_restraints 0
_refine_ls_R_Fsqd_factor 0.04961
_refine_ls_shift/su_max 0.00
_refine_ls_shift/su_mean 0.00
_reflns_d_resolution_high 0.782
_reflns_d_resolution_low 4.894
_reflns_limit_h_max 7
_reflns_limit_h_min 0
_reflns_limit_k_max 7
_reflns_limit_k_min 0
_reflns_limit_l_max 10
_reflns_limit_l_min 0
_reflns_number_observed 349
_cod_duplicate_entry 4000617
_cod_data_source_file cm050895ksi20050629_010526.cif
_cod_data_source_block SRPRO3_80K_PBNM_publ
_cod_original_sg_symbol_H-M Pbnm
_cod_database_code 1101016
#BEGIN Tags that were not found in dictionaries:
_gsas_exptl_extinct_corr_t_min 1.00000
_gsas_exptl_extinct_corr_t_max 1.00000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x+1/2,+y+1/2,+z
3 +x+1/2,-y+1/2,+z+1/2
4 -x,-y,+z+1/2
-1 -x,-y,-z
-2 +x+1/2,-y+1/2,-z
-3 -x+1/2,+y+1/2,-z+1/2
-4 +x,+y,-z+1/2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
SR1 0.0056(7) -0.0018(6) 0.0 0.0063(6) 0.0 0.0049(6)
PR2 0.0025(10) -0.0026(8) 0.0004(9) 0.0054(10) -0.0010(5) 0.0016(8)
O1 0.0113(7) -0.0009(6) 0.0 0.0082(6) 0.0 0.0008(7)
O2 0.0110(5) -0.0029(5) 0.0021(5) 0.0070(5) -0.0019(4) 0.0104(5)
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
SR SR1 -0.01122(25) 0.04620(19) 0.25 0.963(6) Uani 0.0056 4
PR PR2 0.0 0.5 0.0 1.000(7) Uani 0.00318 4
O O1 0.10509(28) 0.45684(26) 0.25 1.0 Uani 0.00677 4
O O2 0.70067(18) 0.29863(20) 0.05634(14) 1.0 Uani 0.00946 8
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_length_neutron
_atom_type_scat_source
SR 3.854 0.7020 International_Tables_Vol_C
PR 4.0 0.4580 International_Tables_Vol_C
O 12.0 0.5803 International_Tables_Vol_C
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
SR1 SR1 SR1 93.99(6) 2_445 . 2_455 n
SR1 SR1 PR2 52.783(6) 2_445 . 1_545 n
SR1 SR1 PR2 126.36(4) 2_445 . 1_555 n
SR1 SR1 PR2 52.694(31) 2_445 . 2_445 n
SR1 SR1 PR2 120.148(22) 2_445 . 2_545 n
SR1 SR1 PR2 52.694(31) 2_445 . 3_455 n
SR1 SR1 PR2 120.148(22) 2_445 . 3_555 n
SR1 SR1 PR2 52.783(6) 2_445 . 4_555 n
SR1 SR1 PR2 126.36(4) 2_445 . 4_565 n
SR1 SR1 O1 152.46(7) 2_445 . 1_555 n
SR1 SR1 O1 120.30(5) 2_445 . 2_545 n
SR1 SR1 O2 89.10(5) 2_445 . 1_455 n
SR1 SR1 O2 41.535(34) 2_445 . 2_545 n
SR1 SR1 O2 41.535(34) 2_445 . -3_656 n
SR1 SR1 O2 89.10(5) 2_445 . -4_456 n
SR1 SR1 PR2 128.89(4) 2_455 . 1_545 n
SR1 SR1 PR2 55.474(7) 2_455 . 1_555 n
SR1 SR1 PR2 60.522(33) 2_455 . 2_445 n
SR1 SR1 PR2 127.799(22) 2_455 . 2_545 n
SR1 SR1 PR2 60.522(33) 2_455 . 3_455 n
SR1 SR1 PR2 127.799(22) 2_455 . 3_555 n
SR1 SR1 PR2 128.89(4) 2_455 . 4_555 n
SR1 SR1 PR2 55.474(7) 2_455 . 4_565 n
SR1 SR1 O1 58.46(4) 2_455 . 1_555 n
SR1 SR1 O1 145.70(6) 2_455 . 2_545 n
SR1 SR1 O2 35.860(28) 2_455 . 1_455 n
SR1 SR1 O2 97.68(6) 2_455 . 2_545 n
SR1 SR1 O2 97.68(6) 2_455 . -3_656 n
SR1 SR1 O2 35.860(28) 2_455 . -4_456 n
PR2 SR1 PR2 109.8932(35) 1_545 . 1_555 n
PR2 SR1 PR2 68.383(16) 1_545 . 2_445 n
PR2 SR1 PR2 67.374(16) 1_545 . 2_545 n
PR2 SR1 PR2 105.323(32) 1_545 . 3_455 n
PR2 SR1 PR2 103.270(30) 1_545 . 3_555 n
PR2 SR1 PR2 65.087(18) 1_545 . 4_555 n
PR2 SR1 PR2 174.606(25) 1_545 . 4_565 n
PR2 SR1 O1 143.883(28) 1_545 . 1_555 n
PR2 SR1 O1 78.36(4) 1_545 . 2_545 n
PR2 SR1 O2 98.946(32) 1_545 . 1_455 n
PR2 SR1 O2 31.268(29) 1_545 . 2_545 n
PR2 SR1 O2 81.56(4) 1_545 . -3_656 n
PR2 SR1 O2 141.35(5) 1_545 . -4_456 n
PR2 SR1 PR2 73.681(17) 1_555 . 2_445 n
PR2 SR1 PR2 72.338(18) 1_555 . 2_545 n
PR2 SR1 PR2 115.81(4) 1_555 . 3_455 n
PR2 SR1 PR2 113.08(4) 1_555 . 3_555 n
PR2 SR1 PR2 174.606(25) 1_555 . 4_555 n
PR2 SR1 PR2 75.048(23) 1_555 . 4_565 n
PR2 SR1 O1 39.710(17) 1_555 . 1_555 n
PR2 SR1 O1 98.95(4) 1_555 . 2_545 n
PR2 SR1 O2 39.345(24) 1_555 . 1_455 n
PR2 SR1 O2 94.940(33) 1_555 . 2_545 n
PR2 SR1 O2 152.58(6) 1_555 . -3_656 n
PR2 SR1 O2 86.26(4) 1_555 . -4_456 n
PR2 SR1 PR2 108.452(4) 2_445 . 2_545 n
PR2 SR1 PR2 72.038(28) 2_445 . 3_455 n
PR2 SR1 PR2 171.11(4) 2_445 . 3_555 n
PR2 SR1 PR2 105.323(32) 2_445 . 4_555 n
PR2 SR1 PR2 115.81(4) 2_445 . 4_565 n
PR2 SR1 O1 106.84(4) 2_445 . 1_555 n
PR2 SR1 O1 140.196(24) 2_445 . 2_545 n
PR2 SR1 O2 38.089(27) 2_445 . 1_455 n
PR2 SR1 O2 37.173(30) 2_445 . 2_545 n
PR2 SR1 O2 88.69(5) 2_445 . -3_656 n
PR2 SR1 O2 84.07(4) 2_445 . -4_456 n
PR2 SR1 PR2 171.11(4) 2_545 . 3_455 n
PR2 SR1 PR2 69.630(26) 2_545 . 3_555 n
PR2 SR1 PR2 103.270(30) 2_545 . 4_555 n
PR2 SR1 PR2 113.08(4) 2_545 . 4_565 n
PR2 SR1 O1 81.66(4) 2_545 . 1_555 n
PR2 SR1 O1 35.498(15) 2_545 . 2_545 n
PR2 SR1 O2 101.788(25) 2_545 . 1_455 n
PR2 SR1 O2 86.971(34) 2_545 . 2_545 n
PR2 SR1 O2 134.31(5) 2_545 . -3_656 n
PR2 SR1 O2 150.24(5) 2_545 . -4_456 n
PR2 SR1 PR2 108.452(4) 3_455 . 3_555 n
PR2 SR1 PR2 68.383(16) 3_455 . 4_555 n
PR2 SR1 PR2 73.681(17) 3_455 . 4_565 n
PR2 SR1 O1 106.84(4) 3_455 . 1_555 n
PR2 SR1 O1 140.196(24) 3_455 . 2_545 n
PR2 SR1 O2 84.07(4) 3_455 . 1_455 n
PR2 SR1 O2 88.69(5) 3_455 . 2_545 n
PR2 SR1 O2 37.173(30) 3_455 . -3_656 n
PR2 SR1 O2 38.089(27) 3_455 . -4_456 n
PR2 SR1 PR2 67.374(16) 3_555 . 4_555 n
PR2 SR1 PR2 72.338(18) 3_555 . 4_565 n
PR2 SR1 O1 81.66(4) 3_555 . 1_555 n
PR2 SR1 O1 35.498(15) 3_555 . 2_545 n
PR2 SR1 O2 150.24(5) 3_555 . 1_455 n
PR2 SR1 O2 134.31(5) 3_555 . 2_545 n
PR2 SR1 O2 86.971(34) 3_555 . -3_656 n
PR2 SR1 O2 101.788(25) 3_555 . -4_456 n
PR2 SR1 PR2 109.8932(35) 4_555 . 4_565 n
PR2 SR1 O1 143.883(28) 4_555 . 1_555 n
PR2 SR1 O1 78.36(4) 4_555 . 2_545 n
PR2 SR1 O2 141.35(5) 4_555 . 1_455 n
PR2 SR1 O2 81.56(4) 4_555 . 2_545 n
PR2 SR1 O2 31.268(29) 4_555 . -3_656 n
PR2 SR1 O2 98.946(32) 4_555 . -4_456 n
PR2 SR1 O1 39.710(17) 4_565 . 1_555 n
PR2 SR1 O1 98.95(4) 4_565 . 2_545 n
PR2 SR1 O2 86.26(4) 4_565 . 1_455 n
PR2 SR1 O2 152.58(6) 4_565 . 2_545 n
PR2 SR1 O2 94.940(33) 4_565 . -3_656 n
PR2 SR1 O2 39.345(24) 4_565 . -4_456 n
O1 SR1 O1 87.24(5) 1_555 . 2_545 n
O1 SR1 O2 68.76(5) 1_555 . 1_455 n
O1 SR1 O2 134.55(4) 1_555 . 2_545 n
O1 SR1 O2 134.55(4) 1_555 . -3_656 n
O1 SR1 O2 68.76(5) 1_555 . -4_456 n
O1 SR1 O2 135.26(4) 2_545 . 1_455 n
O1 SR1 O2 107.88(5) 2_545 . 2_545 n
O1 SR1 O2 107.88(5) 2_545 . -3_656 n
O1 SR1 O2 135.26(4) 2_545 . -4_456 n
O2 SR1 O2 70.87(4) 1_455 . 2_545 n
O2 SR1 O2 115.94(6) 1_455 . -3_656 n
O2 SR1 O2 71.09(5) 1_455 . -4_456 n
O2 SR1 O2 82.30(7) 2_545 . -3_656 n
O2 SR1 O2 115.94(6) 2_545 . -4_456 n
O2 SR1 O2 70.87(4) -3_656 . -4_456 n
SR1 PR2 SR1 109.8932(35) 1_555 . 1_565 n
SR1 PR2 SR1 71.832(28) 1_555 . 2_455 n
SR1 PR2 SR1 74.210(28) 1_555 . 2_555 n
SR1 PR2 SR1 105.790(28) 1_555 . 3_454 n
SR1 PR2 SR1 108.168(28) 1_555 . 3_554 n
SR1 PR2 SR1 70.1068(35) 1_555 . 4_554 n
SR1 PR2 SR1 179.972 1_555 . 4_564 n
SR1 PR2 O1 48.06(4) 1_555 . 1_555 n
SR1 PR2 O1 131.94(4) 1_555 . 4_564 n
SR1 PR2 O2 54.11(4) 1_555 . 1_455 n
SR1 PR2 O2 120.42(4) 1_555 . 2_555 n
SR1 PR2 O2 125.89(4) 1_555 . -1_665 n
SR1 PR2 O2 59.58(4) 1_555 . -2_565 n
SR1 PR2 SR1 66.695(29) 1_565 . 2_455 n
SR1 PR2 SR1 69.080(30) 1_565 . 2_555 n
SR1 PR2 SR1 110.920(30) 1_565 . 3_454 n
SR1 PR2 SR1 113.305(29) 1_565 . 3_554 n
SR1 PR2 SR1 180.0 1_565 . 4_554 n
SR1 PR2 SR1 70.1068(35) 1_565 . 4_564 n
SR1 PR2 O1 65.90(4) 1_565 . 1_555 n
SR1 PR2 O1 114.10(4) 1_565 . 4_564 n
SR1 PR2 O2 109.70(4) 1_565 . 1_455 n
SR1 PR2 O2 35.625(35) 1_565 . 2_555 n
SR1 PR2 O2 70.30(4) 1_565 . -1_665 n
SR1 PR2 O2 144.375(35) 1_565 . -2_565 n
SR1 PR2 SR1 108.452(4) 2_455 . 2_555 n
SR1 PR2 SR1 71.548(4) 2_455 . 3_454 n
SR1 PR2 SR1 180.0 2_455 . 3_554 n
SR1 PR2 SR1 113.305(29) 2_455 . 4_554 n
SR1 PR2 SR1 108.168(28) 2_455 . 4_564 n
SR1 PR2 O1 71.02(4) 2_455 . 1_555 n
SR1 PR2 O1 108.98(4) 2_455 . 4_564 n
SR1 PR2 O2 43.012(35) 2_455 . 1_455 n
SR1 PR2 O2 51.59(4) 2_455 . 2_555 n
SR1 PR2 O2 136.988(35) 2_455 . -1_665 n
SR1 PR2 O2 128.41(4) 2_455 . -2_565 n
SR1 PR2 SR1 179.9802 2_555 . 3_454 n
SR1 PR2 SR1 71.548(4) 2_555 . 3_554 n
SR1 PR2 SR1 110.920(30) 2_555 . 4_554 n
SR1 PR2 SR1 105.790(28) 2_555 . 4_564 n
SR1 PR2 O1 40.17(4) 2_555 . 1_555 n
SR1 PR2 O1 139.83(4) 2_555 . 4_564 n
SR1 PR2 O2 125.16(4) 2_555 . 1_455 n
SR1 PR2 O2 104.689(32) 2_555 . 2_555 n
SR1 PR2 O2 54.84(4) 2_555 . -1_665 n
SR1 PR2 O2 75.311(32) 2_555 . -2_565 n
SR1 PR2 SR1 108.452(4) 3_454 . 3_554 n
SR1 PR2 SR1 69.080(30) 3_454 . 4_554 n
SR1 PR2 SR1 74.210(28) 3_454 . 4_564 n
SR1 PR2 O1 139.83(4) 3_454 . 1_555 n
SR1 PR2 O1 40.17(4) 3_454 . 4_564 n
SR1 PR2 O2 54.84(4) 3_454 . 1_455 n
SR1 PR2 O2 75.311(32) 3_454 . 2_555 n
SR1 PR2 O2 125.16(4) 3_454 . -1_665 n
SR1 PR2 O2 104.689(32) 3_454 . -2_565 n
SR1 PR2 SR1 66.695(29) 3_554 . 4_554 n
SR1 PR2 SR1 71.832(28) 3_554 . 4_564 n
SR1 PR2 O1 108.98(4) 3_554 . 1_555 n
SR1 PR2 O1 71.02(4) 3_554 . 4_564 n
SR1 PR2 O2 136.988(35) 3_554 . 1_455 n
SR1 PR2 O2 128.41(4) 3_554 . 2_555 n
SR1 PR2 O2 43.012(35) 3_554 . -1_665 n
SR1 PR2 O2 51.59(4) 3_554 . -2_565 n
SR1 PR2 SR1 109.8932(35) 4_554 . 4_564 n
SR1 PR2 O1 114.10(4) 4_554 . 1_555 n
SR1 PR2 O1 65.90(4) 4_554 . 4_564 n
SR1 PR2 O2 70.30(4) 4_554 . 1_455 n
SR1 PR2 O2 144.374(35) 4_554 . 2_555 n
SR1 PR2 O2 109.70(4) 4_554 . -1_665 n
SR1 PR2 O2 35.625(35) 4_554 . -2_565 n
SR1 PR2 O1 131.94(4) 4_564 . 1_555 n
SR1 PR2 O1 48.06(4) 4_564 . 4_564 n
SR1 PR2 O2 125.89(4) 4_564 . 1_455 n
SR1 PR2 O2 59.58(4) 4_564 . 2_555 n
SR1 PR2 O2 54.11(4) 4_564 . -1_665 n
SR1 PR2 O2 120.42(4) 4_564 . -2_565 n
O1 PR2 O1 180.0 1_555 . 4_564 n
O1 PR2 O2 87.38(5) 1_555 . 1_455 n
O1 PR2 O2 92.40(5) 1_555 . 2_555 n
O1 PR2 O2 92.62(5) 1_555 . -1_665 n
O1 PR2 O2 87.60(5) 1_555 . -2_565 n
O1 PR2 O2 92.62(5) 4_564 . 1_455 n
O1 PR2 O2 87.60(5) 4_564 . 2_555 n
O1 PR2 O2 87.38(5) 4_564 . -1_665 n
O1 PR2 O2 92.40(5) 4_564 . -2_565 n
O2 PR2 O2 88.575(17) 1_455 . 2_555 n
O2 PR2 O2 180.0 1_455 . -1_665 n
O2 PR2 O2 91.425(17) 1_455 . -2_565 n
O2 PR2 O2 91.425(17) 2_555 . -1_665 n
O2 PR2 O2 180.0 2_555 . -2_565 n
O2 PR2 O2 88.575(17) -1_665 . -2_565 n
SR1 O1 SR1 118.16(7) 1_555 . 2_555 n
SR1 O1 PR2 92.23(4) 1_555 . 1_555 n
SR1 O1 PR2 92.23(4) 1_555 . 4_565 n
SR1 O1 PR2 104.34(4) 2_555 . 1_555 n
SR1 O1 PR2 104.34(4) 2_555 . 4_565 n
PR2 O1 PR2 144.58(8) 1_555 . 4_565 n
SR1 O2 SR1 102.61(5) 1_655 . 2_555 n
SR1 O2 PR2 86.54(5) 1_655 . 1_655 n
SR1 O2 PR2 90.32(5) 1_655 . 2_545 n
SR1 O2 PR2 99.81(5) 2_555 . 1_655 n
SR1 O2 PR2 113.11(5) 2_555 . 2_545 n
PR2 O2 PR2 146.79(5) 1_655 . 2_545 n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
SR1 SR1 4.1834(20) . 2_445 n
SR1 SR1 4.1834(20) . 2_455 n
SR1 SR1 4.3707(21) . 2_545 n
SR1 SR1 4.3707(21) . 2_555 n
SR1 SR1 4.30563(34) . 4_554 n
SR1 SR1 4.30563(34) . 4_555 n
SR1 PR2 3.9654(10) . 1_545 n
SR1 PR2 3.5021(9) . 1_555 n
SR1 PR2 3.6274(12) . 2_445 n
SR1 PR2 3.7362(12) . 2_545 n
SR1 PR2 3.6274(12) . 3_455 n
SR1 PR2 3.7362(12) . 3_555 n
SR1 PR2 3.9654(10) . 4_555 n
SR1 PR2 3.5021(9) . 4_565 n
SR1 O1 2.6070(18) . 1_555 n
SR1 O1 2.4873(22) . 2_545 n
SR1 O2 2.8424(17) . 1_455 n
SR1 O2 2.5112(16) . 2_545 n
SR1 O2 3.0555(15) . 3_455 n
SR1 O2 3.0555(15) . -2_565 n
SR1 O2 2.5112(16) . -3_656 n
SR1 O2 2.8424(17) . -4_456 n
PR2 SR1 3.5021(9) . 1_555 n
PR2 SR1 3.9654(10) . 1_565 n
PR2 SR1 3.6274(12) . 2_455 n
PR2 SR1 3.7362(12) . 2_555 n
PR2 SR1 3.7362(12) . 3_454 n
PR2 SR1 3.6274(12) . 3_554 n
PR2 SR1 3.9654(10) . 4_554 n
PR2 SR1 3.5021(9) . 4_564 n
PR2 O1 2.2392(5) . 1_555 n
PR2 O1 2.2392(5) . 4_564 n
PR2 O2 2.2243(10) . 1_455 n
PR2 O2 2.2377(11) . 2_555 n
PR2 O2 2.2243(10) . -1_665 n
PR2 O2 2.2377(11) . -2_565 n
O1 SR1 2.6070(18) . 1_555 n
O1 SR1 2.4873(22) . 2_555 n
O1 PR2 2.2392(5) . 1_555 n
O1 PR2 2.2392(5) . 4_565 n
O2 SR1 2.8424(17) . 1_655 n
O2 SR1 2.5112(16) . 2_555 n
O2 SR1 3.0555(15) . 3_554 n
O2 PR2 2.2243(10) . 1_655 n
O2 PR2 2.2377(11) . 2_545 n
loop_
_pd_meas_intensity_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
337(17) 0.0 249.3 .
347(17) 0.0 247.5 .
342(17) 0.0 245.7 .
319(17) 0.0 243.9 .
315(17) 0.0 242.1 .
288(16) 0.0 240.4 .
291(16) 0.0 238.7 .
253(15) 0.0 237.0 .
273(15) 0.0 235.4 .
244(15) 0.0 233.8 .
237(14) 0.0 232.2 .
245(15) 0.0 230.7 .
223(14) 0.0 229.1 .
224(14) 0.0 227.6 .
214(14) 0.0 226.2 .
234(14) 0.0 224.7 .
202(13) 0.0 223.3 .
240(14) 0.0 221.9 .
214(14) 0.0 220.5 .
238(14) 0.0 219.2 .
248(15) 0.0 217.9 .
208(13) 0.0 216.6 .
204(13) 0.0 215.3 .
230(14) 0.0 214.0 .
198(13) 0.0 212.8 .
215(14) 0.0 211.6 .
204(13) 0.0 210.4 .
208(13) 0.0 209.3 .
213(14) 0.0 208.1 .
223(14) 0.0 207.0 .
194(13) 0.0 205.9 .
218(14) 0.0 204.8 .
188(13) 0.0 203.8 .
191(13) 0.0 202.7 .
201(13) 0.0 201.7 .
181(12) 0.0 200.7 .
170(12) 0.0 199.7 .
181(12) 0.0 198.7 .
214(14) 0.0 197.8 .
173(12) 0.0 196.9 .
179(12) 0.0 195.9 .
176(12) 0.00694 195.1 195.1
174(12) 0.00694 194.2 194.2
202(13) 0.00592 193.3 193.3
164(12) 0.00694 192.5 192.5
188(13) 0.00592 191.6 191.6
205(13) 0.00592 190.8 190.8
200(13) 0.00592 190.0 190.0
194(13) 0.00592 189.3 189.3
187(13) 0.00592 188.5 188.5
201(13) 0.00592 187.7 187.7
197(13) 0.00592 187.0 187.0
161(12) 0.00694 186.3 186.3
182(12) 0.00694 185.6 185.6
194(13) 0.00592 184.9 184.9
200(13) 0.00592 184.2 184.2
187(13) 0.00592 183.5 183.5
169(12) 0.00694 182.9 182.9
157(12) 0.00694 182.2 182.2
173(12) 0.00694 181.6 181.6
184(13) 0.00592 181.0 181.0
177(12) 0.00694 180.4 180.4
176(12) 0.00694 179.8 179.8
173(12) 0.00694 179.2 179.2
191(13) 0.00592 178.7 178.7
167(12) 0.00694 178.1 178.1
177(12) 0.00694 177.6 177.6
173(12) 0.00694 177.0 177.0
175(12) 0.00694 176.5 176.5
182(12) 0.00694 176.0 176.0
173(12) 0.00694 175.5 175.5
180(12) 0.00694 175.0 175.0
187(13) 0.00592 174.5 174.5
182(12) 0.00694 174.0 174.0
178(12) 0.00694 173.6 173.6
167(12) 0.00694 173.1 173.1
181(12) 0.00694 172.7 172.7
182(13) 0.00592 172.3 172.3
177(12) 0.00694 171.8 171.8
200(13) 0.00592 171.4 171.4
174(12) 0.00694 171.0 171.0
175(12) 0.00694 170.6 170.6
167(12) 0.00694 170.2 170.2
160(12) 0.00694 169.8 169.8
187(13) 0.00592 169.5 169.5
167(12) 0.00694 169.1 169.1
184(13) 0.00592 168.8 168.8
182(12) 0.00694 168.4 168.4
168(12) 0.00694 168.1 168.1
178(12) 0.00694 167.7 167.7
158(12) 0.00694 167.4 167.4
161(12) 0.00694 167.1 167.1
163(12) 0.00694 166.8 166.8
164(12) 0.00694 166.5 166.5
174(12) 0.00694 166.2 166.2
150(11) 0.00826 165.9 165.9
164(12) 0.00694 165.6 165.6
169(12) 0.00694 165.3 165.3
167(12) 0.00694 165.0 165.0
165(12) 0.00694 164.8 164.8
176(8) 0.01563 164.5 164.5
190(9) 0.01235 164.2 164.2
176(8) 0.01563 164.0 164.0
153(8) 0.01563 163.7 163.7
148(8) 0.01563 163.5 163.5
160(8) 0.01563 163.3 163.3
160(8) 0.01563 163.0 163.0
168(8) 0.01563 162.8 162.8
175(8) 0.01563 162.6 162.6
182(9) 0.01235 162.4 162.4
158(8) 0.01563 162.2 162.2
154(8) 0.01563 162.0 162.0
150(8) 0.01563 161.8 161.8
163(8) 0.01563 161.6 161.6
175(8) 0.01563 161.4 161.4
173(8) 0.01563 161.2 161.2
161(8) 0.01563 161.0 161.0
169(8) 0.01563 160.8 160.8
171(8) 0.01563 160.7 160.7
167(8) 0.01563 160.5 160.5
172(8) 0.01563 160.3 160.3
158(8) 0.01563 160.1 160.1
157(8) 0.01563 160.0 160.0
157(8) 0.01563 159.8 159.8
164(8) 0.01563 159.7 159.7
160(8) 0.01563 159.5 159.5
166(8) 0.01563 159.4 159.4
161(8) 0.01563 159.2 159.2
161(8) 0.01563 159.1 159.1
153(8) 0.01563 159.0 159.0
154(8) 0.01563 158.8 158.8
160(8) 0.01563 158.7 158.7
158(8) 0.01563 158.6 158.6
154(8) 0.01563 158.4 158.4
162(8) 0.01563 158.3 158.3
150(8) 0.01563 158.2 158.2
155(8) 0.01563 158.1 158.1
165(8) 0.01563 157.9 157.9
160(8) 0.01563 157.8 157.8
170(8) 0.01563 157.7 157.7
157(8) 0.01563 157.6 157.6
147(8) 0.01563 157.5 157.5
156(8) 0.01563 157.4 157.4
164(8) 0.01563 157.3 157.3
150(8) 0.01563 157.2 157.2
158(8) 0.01563 157.1 157.1
152(8) 0.01563 157.0 157.0
157(8) 0.01563 156.9 156.9
156(8) 0.01563 156.8 156.8
148(8) 0.01563 156.7 156.7
140(7) 0.02041 156.6 156.6
153(8) 0.01563 156.5 156.5
155(8) 0.01563 156.4 156.4
154(8) 0.01563 156.4 156.4
162(8) 0.01563 156.3 156.3
149(8) 0.01563 156.2 156.2
139(7) 0.02041 156.1 156.1
156(8) 0.01563 156.0 156.0
157(8) 0.01563 155.9 155.9
155(8) 0.01563 155.9 155.9
166(8) 0.01563 155.8 155.8
151(8) 0.01563 155.7 155.7
152(8) 0.01563 155.6 155.6
150(8) 0.01563 155.6 155.6
155(8) 0.01563 155.5 155.5
159(8) 0.01563 155.4 155.4
158(8) 0.01563 155.4 155.4
156(8) 0.01563 155.3 155.3
146(8) 0.01563 155.2 155.2
159(8) 0.01563 155.2 155.2
144(8) 0.01563 155.1 155.1
158(8) 0.01563 155.0 155.0
164(8) 0.01563 155.0 155.0
152(8) 0.01563 154.9 154.9
154(8) 0.01563 154.8 154.8
165(8) 0.01563 154.8 154.8
141(7) 0.02041 154.7 154.7
148(8) 0.01563 154.6 154.6
169(8) 0.01563 154.6 154.6
160(8) 0.01563 154.5 154.5
159(8) 0.01563 154.5 154.5
158(8) 0.01563 154.4 154.4
155(8) 0.01563 154.3 154.3
161(8) 0.01563 154.3 154.3
145(8) 0.01563 154.2 154.2
151(8) 0.01563 154.2 154.2
165(8) 0.01563 154.1 154.1
147(8) 0.01563 154.1 154.1
150(8) 0.01563 154.0 154.0
153(8) 0.01563 153.9 153.9
160(8) 0.01563 153.9 153.9
157(8) 0.01563 153.8 153.8
147(8) 0.01563 153.8 153.8
149(8) 0.01563 153.7 153.7
157(8) 0.01563 153.7 153.7
154(8) 0.01563 153.6 153.6
173(8) 0.01563 153.6 153.6
142(7) 0.02041 153.5 153.5
141(7) 0.02041 153.5 153.5
145(8) 0.01563 153.4 153.4
144(8) 0.01563 153.4 153.4
139(7) 0.02041 153.3 153.3
139(7) 0.02041 153.2 153.2
143(8) 0.01563 153.2 153.2
152(8) 0.01563 153.1 153.1
160(8) 0.01563 153.1 153.1
158(8) 0.01563 153.0 153.0
148(8) 0.01563 153.0 153.0
154(8) 0.01563 152.9 152.9
157(8) 0.01563 152.9 152.9
154(8) 0.01563 152.8 152.8
140(7) 0.02041 152.8 152.8
150(8) 0.01563 152.7 152.7
158(8) 0.01563 152.7 152.7
151(8) 0.01563 152.6 152.6
146(8) 0.01563 152.6 152.6
153(8) 0.01563 152.5 152.5
152(8) 0.01563 152.4 152.4
169(8) 0.01563 152.4 152.4
162(8) 0.01563 152.3 152.3
149(8) 0.01563 152.3 152.3
154(8) 0.01563 152.2 152.2
152(8) 0.01563 152.2 152.2
157(8) 0.01563 152.1 152.1
161(8) 0.01563 152.1 152.1
149(8) 0.01563 152.0 152.0
144(8) 0.01563 152.0 152.0
155(8) 0.01563 151.9 151.9
144(8) 0.01563 151.9 151.9
145(8) 0.01563 151.8 151.8
149(8) 0.01563 151.8 151.8
141(7) 0.02041 151.7 151.7
147(8) 0.01563 151.6 151.6
151(8) 0.01563 151.6 151.6
149(8) 0.01563 151.5 151.5
135(7) 0.02041 151.5 151.5
152(8) 0.01563 151.4 151.4
166(8) 0.01563 151.4 151.4
157(8) 0.01563 151.3 151.3
153(8) 0.01563 151.3 151.3
153(8) 0.01563 151.2 151.2
156(8) 0.01563 151.1 151.1
155(8) 0.01563 151.1 151.1
153(8) 0.01563 151.0 151.0
159(8) 0.01563 151.0 151.0
150(8) 0.01563 150.9 150.9
156(8) 0.01563 150.9 150.9
166(8) 0.01563 150.8 150.8
157(8) 0.01563 150.7 150.7
154(8) 0.01563 150.7 150.7
148(8) 0.01563 150.6 150.6
147(8) 0.01563 150.6 150.6
148(8) 0.01563 150.5 150.5
138(7) 0.02041 150.5 150.5
148(8) 0.01563 150.4 150.4
151(8) 0.01563 150.3 150.3
143(8) 0.01563 150.3 150.3
143(8) 0.01563 150.2 150.2
147(8) 0.01563 150.2 150.2
149(8) 0.01563 150.1 150.1
147(8) 0.01563 150.1 150.1
156(8) 0.01563 150.0 150.0
148(8) 0.01563 149.9 149.9
147(8) 0.01563 149.9 149.9
141(7) 0.02041 149.8 149.8
149(8) 0.01563 149.8 149.8
149(8) 0.01563 149.7 149.7
144(8) 0.01563 149.6 149.6
149(8) 0.01563 149.6 149.6
152(8) 0.01563 149.5 149.5
148(8) 0.01563 149.5 149.5
152(8) 0.01563 149.4 149.4
149(8) 0.01563 149.3 149.3
151(8) 0.01563 149.3 149.3
166(8) 0.01563 149.2 149.2
168(8) 0.01563 149.2 149.2
150(8) 0.01563 149.1 149.1
155(8) 0.01563 149.0 149.0
157(8) 0.01563 149.0 149.0
155(8) 0.01563 148.9 148.9
141(7) 0.02041 148.9 148.9
149(8) 0.01563 148.8 148.8
154(8) 0.01563 148.7 148.7
155(8) 0.01563 148.7 148.7
147(8) 0.01563 148.6 148.6
146(8) 0.01563 148.5 148.5
161(8) 0.01563 148.5 148.5
148(8) 0.01563 148.4 148.4
138(7) 0.02041 148.4 148.4
137(7) 0.02041 148.3 148.3
152(8) 0.01563 148.2 148.2
147(8) 0.01563 148.2 148.2
136(7) 0.02041 148.1 148.1
153(8) 0.01563 148.1 148.1
143(8) 0.01563 148.0 148.1
144(8) 0.01563 147.9 148.3
149(8) 0.01563 147.9 148.7
155(8) 0.01563 147.8 149.5
163(8) 0.01563 147.8 150.8
156(8) 0.01563 147.7 152.3
159(12) 0.00694 147.6 153.6
146(8) 0.01563 147.6 154.3
166(8) 0.01563 147.5 154.0
167(8) 0.01563 147.4 152.8
158(8) 0.01563 147.4 151.2
159(8) 0.01563 147.3 149.6
146(8) 0.01563 147.3 148.5
139(8) 0.01563 147.2 147.7
147(8) 0.01563 147.1 147.3
151(8) 0.01563 147.1 147.2
154(8) 0.01563 147.0 147.0
157(8) 0.01563 147.0 147.0
153(8) 0.01563 146.9 146.9
152(8) 0.01563 146.8 146.8
146(8) 0.01563 146.8 146.8
149(8) 0.01563 146.7 146.7
145(8) 0.01563 146.7 146.7
150(8) 0.01563 146.6 146.6
144(8) 0.01563 146.5 146.5
144(8) 0.01563 146.5 146.5
145(8) 0.01563 146.4 146.4
144(8) 0.01563 146.4 146.4
135(7) 0.02041 146.3 146.3
141(8) 0.01563 146.2 146.2
152(8) 0.01563 146.2 146.2
154(8) 0.01563 146.1 146.1
136(7) 0.02041 146.1 146.1
143(8) 0.01563 146.0 146.0
147(8) 0.01563 146.0 146.0
160(8) 0.01563 145.9 145.9
144(8) 0.01563 145.8 145.8
153(8) 0.01563 145.8 145.8
139(8) 0.01563 145.7 145.7
145(8) 0.01563 145.7 145.7
136(7) 0.02041 145.6 145.6
147(8) 0.01563 145.5 145.5
139(8) 0.01563 145.5 145.5
148(8) 0.01563 145.4 145.4
145(8) 0.01563 145.4 145.4
156(8) 0.01563 145.3 145.3
153(8) 0.01563 145.3 145.3
150(8) 0.01563 145.2 145.2
150(8) 0.01563 145.2 145.2
138(8) 0.01563 145.1 145.1
148(8) 0.01563 145.0 145.1
147(8) 0.01563 145.0 145.0
145(8) 0.01563 144.9 145.0
145(8) 0.01563 144.9 145.2
155(8) 0.01563 144.8 145.8
160(8) 0.01563 144.8 147.1
153(8) 0.01563 144.7 149.8
144(8) 0.01563 144.7 153.9
158(8) 0.01563 144.6 159.0
161(8) 0.01563 144.6 163.8
160(8) 0.01563 144.5 166.5
159(8) 0.01563 144.5 165.8
172(8) 0.01563 144.4 162.2
164(8) 0.01563 144.4 157.0
161(8) 0.01563 144.3 152.0
147(8) 0.01563 144.3 148.3
148(8) 0.01563 144.2 146.0
149(8) 0.01563 144.2 144.8
164(8) 0.01563 144.1 144.3
152(8) 0.01563 144.1 144.1
147(8) 0.01563 144.0 144.0
138(8) 0.01563 144.0 144.0
159(8) 0.01563 143.9 143.9
145(8) 0.01563 143.9 143.9
143(8) 0.01563 143.8 143.8
136(7) 0.02041 143.8 143.8
136(7) 0.02041 143.7 143.7
136(7) 0.02041 143.7 143.7
142(8) 0.01563 143.6 143.6
135(7) 0.02041 143.6 143.6
141(8) 0.01563 143.5 143.5
147(8) 0.01563 143.5 143.5
147(8) 0.01563 143.4 143.4
139(8) 0.01563 143.4 143.4
138(8) 0.01563 143.4 143.4
137(7) 0.02041 143.3 143.3
142(8) 0.01563 143.3 143.3
147(8) 0.01563 143.2 143.2
152(8) 0.01563 143.2 143.2
149(8) 0.01563 143.1 143.1
149(8) 0.01563 143.1 143.1
127(7) 0.02041 143.1 143.1
141(8) 0.01563 143.0 143.0
155(8) 0.01563 143.0 143.0
144(8) 0.01563 142.9 142.9
136(7) 0.02041 142.9 142.9
145(8) 0.01563 142.8 142.8
139(8) 0.01563 142.8 142.8
134(7) 0.02041 142.8 142.8
144(8) 0.01563 142.7 142.7
152(8) 0.01563 142.7 142.7
163(8) 0.01563 142.7 142.7
150(8) 0.01563 142.6 142.9
133(7) 0.02041 142.6 143.6
143(8) 0.01563 142.5 145.7
145(8) 0.01563 142.5 150.3
160(8) 0.01563 142.5 158.8
171(8) 0.01563 142.4 171.6
184(8) 0.01563 142.4 186.7
210(9) 0.01235 142.4 199.5
216(9) 0.01235 142.3 204.8
202(9) 0.01235 142.3 200.2
178(8) 0.01563 142.3 187.9
164(8) 0.01563 142.2 172.7
160(8) 0.01563 142.2 159.5
148(7) 0.02041 142.2 150.5
145(7) 0.02041 142.1 145.5
147(7) 0.02041 142.1 143.3
142(7) 0.02041 142.1 142.4
146(7) 0.02041 142.0 142.1
129(7) 0.02041 142.0 142.0
134(7) 0.02041 142.0 142.0
133(7) 0.02041 141.9 141.9
158(8) 0.01563 141.9 141.9
138(7) 0.02041 141.9 141.9
147(7) 0.02041 141.9 141.9
154(8) 0.01563 141.8 141.8
147(7) 0.02041 141.8 141.8
134(7) 0.02041 141.8 141.8
144(7) 0.02041 141.7 141.7
147(7) 0.02041 141.7 141.7
140(7) 0.02041 141.7 141.7
138(7) 0.02041 141.7 141.7
147(7) 0.02041 141.6 141.6
141(7) 0.02041 141.6 141.6
151(7) 0.02041 141.6 141.6
144(7) 0.02041 141.6 141.6
154(8) 0.01563 141.5 141.5
146(7) 0.02041 141.5 141.5
133(7) 0.02041 141.5 141.5
142(7) 0.02041 141.5 141.5
147(7) 0.02041 141.5 141.5
152(7) 0.02041 141.4 141.4
133(7) 0.02041 141.4 141.4
145(7) 0.02041 141.4 141.4
152(7) 0.02041 141.4 141.4
146(7) 0.02041 141.4 141.4
142(7) 0.02041 141.3 141.3
143(7) 0.02041 141.3 141.3
136(7) 0.02041 141.3 141.3
145(7) 0.02041 141.3 141.3
139(7) 0.02041 141.3 141.3
144(7) 0.02041 141.2 141.2
152(7) 0.02041 141.2 141.2
135(7) 0.02041 141.2 141.2
148(7) 0.02041 141.2 141.2
137(7) 0.02041 141.2 141.2
144(7) 0.02041 141.2 141.2
153(8) 0.01563 141.1 141.1
149(7) 0.02041 141.1 141.1
146(7) 0.02041 141.1 141.1
135(7) 0.02041 141.1 141.1
136(7) 0.02041 141.1 141.1
137(7) 0.02041 141.1 141.1
139(7) 0.02041 141.1 141.1
151(7) 0.02041 141.0 141.0
144(7) 0.02041 141.0 141.0
142(7) 0.02041 141.0 141.0
143(7) 0.02041 141.0 141.0
141(7) 0.02041 141.0 141.0
141(7) 0.02041 141.0 141.0
136(7) 0.02041 141.0 141.0
131(7) 0.02041 141.0 141.0
138(7) 0.02041 140.9 140.9
141(7) 0.02041 140.9 140.9
143(7) 0.02041 140.9 140.9
152(7) 0.02041 140.9 140.9
149(7) 0.02041 140.9 140.9
143(7) 0.02041 140.9 140.9
136(7) 0.02041 140.9 140.9
152(7) 0.02041 140.9 140.9
136(7) 0.02041 140.9 140.9
145(7) 0.02041 140.9 140.9
139(7) 0.02041 140.9 140.9
136(7) 0.02041 140.9 140.9
146(7) 0.02041 140.8 140.8
130(7) 0.02041 140.8 140.8
142(7) 0.02041 140.8 140.8
139(7) 0.02041 140.8 140.8
144(7) 0.02041 140.8 140.8
149(7) 0.02041 140.8 140.8
132(7) 0.02041 140.8 140.8
137(7) 0.02041 140.8 140.8
136(7) 0.02041 140.8 140.8
152(8) 0.01563 140.8 140.8
138(7) 0.02041 140.8 140.8
140(7) 0.02041 140.8 140.8
143(7) 0.02041 140.8 140.8
137(7) 0.02041 140.8 140.8
141(7) 0.02041 140.8 140.8
142(7) 0.02041 140.8 140.8
143(7) 0.02041 140.8 140.8
139(7) 0.02041 140.8 140.8
136(7) 0.02041 140.8 140.8
139(7) 0.02041 140.8 140.8
143(7) 0.02041 140.8 140.8
129(7) 0.02041 140.8 140.8
148(7) 0.02041 140.8 140.8
152(7) 0.02041 140.8 140.8
144(7) 0.02041 140.8 140.8
139(7) 0.02041 140.8 140.8
126(7) 0.02041 140.8 140.8
140(7) 0.02041 140.8 140.8
146(7) 0.02041 140.8 140.8
145(7) 0.02041 140.8 140.8
141(7) 0.02041 140.8 140.8
138(7) 0.02041 140.8 140.8
148(7) 0.02041 140.8 140.8
145(7) 0.02041 140.8 140.8
145(7) 0.02041 140.8 140.8
146(7) 0.02041 140.8 141.0
137(7) 0.02041 140.8 141.7
134(7) 0.02041 140.8 143.7
150(7) 0.02041 140.8 148.6
167(8) 0.01563 140.8 158.7
167(8) 0.01563 140.8 175.0
195(8) 0.01563 140.8 195.8
218(9) 0.01235 140.8 215.0
216(9) 0.01235 140.8 225.4
229(9) 0.01235 140.8 224.1
221(9) 0.01235 140.8 217.2
216(9) 0.01235 140.8 219.0
229(9) 0.01235 140.8 245.5
277(10) 0.01000 140.8 303.6
355(12) 0.00694 140.8 382.5
415(12) 0.00694 140.8 453.2
445(13) 0.00592 140.8 482.8
455(13) 0.00592 140.8 456.2
364(12) 0.00694 140.9 386.8
297(10) 0.01000 140.9 305.9
218(9) 0.01235 140.9 240.9
194(8) 0.01563 140.9 201.9
183(8) 0.01563 140.9 183.0
168(8) 0.01563 140.9 173.5
173(8) 0.01563 140.9 165.9
161(8) 0.01563 140.9 158.0
157(8) 0.01563 140.9 151.0
150(7) 0.02041 140.9 145.9
148(7) 0.02041 140.9 143.0
148(7) 0.02041 140.9 141.6
148(7) 0.02041 140.9 141.1
143(7) 0.02041 140.9 141.0
141(7) 0.02041 140.9 140.9
152(7) 0.02041 140.9 140.9
134(7) 0.02041 140.9 140.9
130(7) 0.02041 140.9 140.9
137(7) 0.02041 141.0 141.0
147(7) 0.02041 141.0 141.0
150(7) 0.02041 141.0 141.0
147(7) 0.02041 141.0 141.3
130(7) 0.02041 141.0 141.8
139(7) 0.02041 141.0 142.9
146(7) 0.02041 141.0 144.9
139(7) 0.02041 141.0 147.7
151(7) 0.02041 141.0 150.4
147(7) 0.02041 141.0 152.1
158(8) 0.01563 141.0 151.9
151(7) 0.02041 141.0 150.0
146(7) 0.02041 141.0 147.2
146(7) 0.02041 141.0 144.6
140(7) 0.02041 141.0 142.7
144(7) 0.02041 141.1 141.7
137(7) 0.02041 141.1 141.3
140(7) 0.02041 141.1 141.1
138(7) 0.02041 141.1 141.1
136(7) 0.02041 141.1 141.1
136(7) 0.02041 141.1 141.1
134(7) 0.02041 141.1 141.1
140(7) 0.02041 141.1 141.1
140(7) 0.02041 141.1 141.1
141(7) 0.02041 141.1 141.1
138(7) 0.02041 141.1 141.1
139(7) 0.02041 141.1 141.1
146(7) 0.02041 141.1 141.1
143(7) 0.02041 141.1 141.1
141(7) 0.02041 141.1 141.1
137(7) 0.02041 141.2 141.2
132(7) 0.02041 141.2 141.2
135(7) 0.02041 141.2 141.2
142(7) 0.02041 141.2 141.2
138(7) 0.02041 141.2 141.2
137(7) 0.02041 141.2 141.2
135(7) 0.02041 141.2 141.2
135(7) 0.02041 141.2 141.2
140(7) 0.02041 141.2 141.4
138(7) 0.02041 141.2 141.9
144(7) 0.02041 141.2 143.6
146(7) 0.02041 141.2 147.9
154(7) 0.02041 141.2 156.8
179(8) 0.01563 141.2 171.3
174(8) 0.01563 141.2 189.6
198(9) 0.01235 141.2 205.9
217(9) 0.01235 141.2 213.3
209(9) 0.01235 141.2 208.2
193(8) 0.01563 141.2 193.6
171(8) 0.01563 141.3 177.5
180(8) 0.01563 141.3 169.2
183(8) 0.01563 141.3 176.4
211(9) 0.01235 141.3 204.7
270(10) 0.01000 141.3 253.8
308(10) 0.01000 141.3 312.7
341(11) 0.00826 141.3 359.7
335(11) 0.00826 141.3 373.0
321(11) 0.00826 141.3 345.8
260(10) 0.01000 141.3 291.4
212(9) 0.01235 141.3 232.9
179(8) 0.01563 141.3 187.8
146(7) 0.02041 141.3 160.9
136(7) 0.02041 141.3 148.2
143(7) 0.02041 141.3 143.3
144(7) 0.02041 141.3 141.8
143(7) 0.02041 141.3 141.4
138(7) 0.02041 141.3 141.3
136(7) 0.02041 141.3 141.3
138(7) 0.02041 141.3 141.3
150(7) 0.02041 141.3 141.3
139(7) 0.02041 141.3 141.3
137(7) 0.02041 141.3 141.5
146(7) 0.02041 141.3 142.3
158(7) 0.02041 141.3 145.1
157(7) 0.02041 141.3 153.3
181(8) 0.01563 141.3 173.2
216(9) 0.01235 141.3 211.5
243(9) 0.01235 141.3 269.5
315(11) 0.00826 141.3 335.8
367(11) 0.00826 141.3 386.9
402(12) 0.00694 141.3 402.3
391(12) 0.00694 141.3 383.3
382(12) 0.00694 141.3 361.1
395(12) 0.00694 141.3 382.1
470(13) 0.00592 141.3 480.3
628(15) 0.00444 141.3 651.9
795(17) 0.003460 141.3 846.7
952(18) 0.003086 141.3 988.1
1000(19) 0.002770 141.3 1015.0
932(18) 0.003086 141.3 915.9
733(16) 0.00391 141.3 732.2
513(13) 0.00592 141.3 528.7
342(11) 0.00826 141.3 359.1
249(9) 0.01235 141.3 245.7
193(8) 0.01563 141.3 183.8
161(7) 0.02041 141.2 154.4
141(7) 0.02041 141.2 145.2
150(7) 0.02041 141.2 141.2
157(7) 0.02041 141.2 141.2
153(7) 0.02041 141.2 141.2
149(7) 0.02041 141.2 141.2
152(7) 0.02041 141.2 141.2
142(7) 0.02041 141.2 141.2
149(7) 0.02041 141.2 143.3
143(7) 0.02041 141.2 149.5
178(8) 0.01563 141.2 168.4
227(9) 0.01235 141.2 214.6
304(10) 0.01000 141.2 304.9
419(12) 0.00694 141.2 443.6
572(14) 0.00510 141.1 603.2
717(16) 0.00391 141.1 725.3
765(17) 0.003460 141.1 752.3
696(16) 0.00391 141.1 670.3
532(14) 0.00510 141.1 520.2
363(11) 0.00826 141.1 365.8
247(9) 0.01235 141.1 252.7
205(8) 0.01563 141.1 191.2
191(8) 0.01563 141.1 173.7
221(9) 0.01235 141.1 192.4
252(9) 0.01235 141.0 245.8
332(11) 0.00826 141.0 333.3
435(12) 0.00694 141.0 432.7
517(14) 0.00510 141.0 506.7
512(14) 0.00510 141.0 520.0
458(13) 0.00592 141.0 465.7
362(11) 0.00826 141.0 370.9
276(10) 0.01000 140.9 275.6
203(8) 0.01563 140.9 206.1
161(7) 0.02041 140.9 167.0
141(7) 0.02041 140.9 149.5
145(7) 0.02041 140.9 143.2
144(7) 0.02041 140.9 140.9
136(7) 0.02041 140.9 140.9
138(7) 0.02041 140.8 140.8
136(7) 0.02041 140.8 140.8
136(7) 0.02041 140.8 140.8
126(7) 0.02041 140.8 140.8
129(7) 0.02041 140.8 140.8
136(7) 0.02041 140.8 140.8
136(7) 0.02041 140.7 140.7
143(7) 0.02041 140.7 141.1
151(7) 0.02041 140.7 142.5
144(7) 0.02041 140.7 147.1
155(7) 0.02041 140.7 159.7
192(8) 0.01563 140.6 186.9
229(9) 0.01235 140.6 233.5
284(10) 0.01000 140.6 294.4
328(11) 0.00826 140.6 350.6
366(11) 0.00826 140.5 377.0
348(11) 0.00826 140.5 360.1
294(8) 0.01563 140.5 308.7
239(9) 0.01235 140.5 246.8
186(8) 0.01563 140.5 195.9
164(7) 0.02041 140.4 164.3
158(7) 0.02041 140.4 148.9
152(7) 0.02041 140.4 142.9
140(7) 0.02041 140.4 140.4
159(7) 0.02041 140.3 140.3
165(7) 0.02041 140.3 140.3
162(7) 0.02041 140.3 140.3
154(7) 0.02041 140.3 140.3
151(7) 0.02041 140.2 140.2
146(7) 0.02041 140.2 140.2
143(7) 0.02041 140.2 140.2
143(7) 0.02041 140.2 140.2
136(7) 0.02041 140.1 140.6
131(6) 0.02778 140.1 142.4
141(7) 0.02041 140.1 148.2
163(7) 0.02041 140.0 164.1
197(8) 0.01563 140.0 198.5
240(9) 0.01235 140.0 257.0
326(10) 0.01000 140.0 332.6
403(11) 0.00826 139.9 401.1
441(12) 0.00694 139.9 431.4
412(11) 0.00826 139.9 407.8
343(10) 0.01000 139.8 343.5
274(9) 0.01235 139.8 270.2
214(8) 0.01563 139.8 216.0
192(8) 0.01563 139.7 192.3
173(7) 0.02041 139.7 194.2
209(8) 0.01563 139.7 208.2
222(8) 0.01563 139.6 218.7
219(8) 0.01563 139.6 217.6
205(8) 0.01563 139.6 203.0
198(8) 0.01563 139.5 181.9
175(7) 0.02041 139.5 162.8
155(7) 0.02041 139.5 150.0
147(7) 0.02041 139.4 143.3
142(7) 0.02041 139.4 140.6
133(6) 0.02778 139.4 139.4
137(7) 0.0 139.3 .
142(7) 0.0 139.3 .
150(7) 0.0 139.2 .
156(7) 0.0 139.2 .
170(7) 0.0 139.2 .
174(7) 0.0 139.1 .
192(8) 0.0 139.1 .
196(8) 0.0 139.1 .
184(8) 0.0 139.0 .
181(7) 0.0 139.0 .
180(7) 0.0 138.9 .
168(7) 0.0 138.9 .
156(7) 0.0 138.9 .
144(7) 0.0 138.8 .
141(7) 0.0 138.8 .
141(7) 0.0 138.7 .
132(6) 0.02778 138.7 138.7
135(6) 0.02778 138.6 138.6
129(6) 0.02778 138.6 138.6
124(6) 0.02778 138.6 138.6
131(6) 0.02778 138.5 138.5
137(7) 0.02041 138.5 138.5
132(6) 0.02778 138.4 138.4
129(6) 0.02778 138.4 138.4
132(6) 0.02778 138.3 138.3
138(7) 0.02041 138.3 138.3
138(7) 0.02041 138.2 138.2
131(6) 0.02778 138.2 138.2
133(6) 0.02778 138.2 138.2
132(6) 0.02778 138.1 138.1
138(7) 0.02041 138.1 138.1
136(6) 0.02778 138.0 138.0
142(7) 0.02041 138.0 138.0
138(7) 0.02041 137.9 137.9
142(7) 0.02041 137.9 137.9
148(7) 0.02041 137.8 137.8
161(7) 0.02041 137.8 140.6
176(7) 0.02041 137.7 149.8
205(8) 0.01563 137.7 179.7
292(9) 0.01235 137.6 257.8
451(12) 0.00694 137.6 421.3
709(15) 0.00444 137.5 692.0
1049(18) 0.003086 137.5 1037.4
1364(21) 0.002268 137.4 1355.2
1540(22) 0.002066 137.4 1517.3
1483(21) 0.002268 137.3 1451.7
1227(20) 0.002500 137.3 1193.2
874(16) 0.00391 137.2 853.9
545(13) 0.00592 137.2 548.2
332(10) 0.01000 137.1 335.9
217(8) 0.01563 137.1 217.9
169(7) 0.02041 137.0 164.5
164(7) 0.02041 136.9 143.8
155(7) 0.02041 136.9 136.9
149(7) 0.02041 136.8 136.8
143(7) 0.02041 136.8 136.8
139(7) 0.02041 136.7 136.7
142(7) 0.02041 136.7 136.7
148(7) 0.02041 136.6 136.6
141(7) 0.02041 136.6 136.8
157(7) 0.02041 136.5 137.5
159(7) 0.02041 136.4 140.1
163(7) 0.02041 136.4 146.9
173(7) 0.02041 136.3 161.5
201(8) 0.01563 136.3 185.5
224(8) 0.01563 136.2 216.0
253(8) 0.01563 136.2 244.6
278(9) 0.01235 136.1 263.9
290(9) 0.01235 136.0 272.9
305(9) 0.01235 136.0 276.7
298(9) 0.01235 135.9 277.4
287(9) 0.01235 135.9 270.2
268(9) 0.01235 135.8 249.6
229(8) 0.01563 135.7 218.2
190(7) 0.02041 135.7 185.6
165(7) 0.02041 135.6 160.4
157(7) 0.02041 135.6 145.7
139(6) 0.02778 135.5 138.9
133(6) 0.02778 135.4 136.4
147(6) 0.02778 135.4 135.4
140(6) 0.02778 135.3 135.3
135(6) 0.02778 135.3 135.3
129(6) 0.02778 135.2 135.2
131(6) 0.02778 135.1 135.1
126(6) 0.02778 135.1 135.1
140(6) 0.02778 135.0 135.0
137(6) 0.02778 134.9 134.9
128(6) 0.02778 134.9 134.9
149(7) 0.0 134.8 .
153(7) 0.0 134.8 .
161(7) 0.0 134.7 .
175(7) 0.0 134.6 .
197(7) 0.0 134.6 .
231(8) 0.0 134.5 .
263(9) 0.0 134.4 .
271(9) 0.0 134.4 .
292(9) 0.0 134.3 .
264(9) 0.0 134.2 .
222(8) 0.0 134.2 .
213(8) 0.0 134.1 .
171(7) 0.0 134.0 .
153(7) 0.0 134.0 .
141(6) 0.0 133.9 .
137(6) 0.02778 133.8 133.8
135(6) 0.02778 133.8 133.8
132(6) 0.02778 133.7 133.7
126(6) 0.02778 133.6 133.6
129(6) 0.02778 133.6 133.6
130(6) 0.02778 133.5 133.5
125(6) 0.02778 133.4 133.4
125(6) 0.02778 133.4 133.4
131(6) 0.02778 133.3 133.3
128(6) 0.02778 133.2 133.2
120(6) 0.02778 133.2 133.4
133(6) 0.02778 133.1 134.1
139(6) 0.02778 133.0 136.7
145(6) 0.02778 132.9 144.0
152(7) 0.02041 132.9 159.8
177(7) 0.02041 132.8 186.3
220(8) 0.01563 132.7 219.4
256(9) 0.01235 132.7 247.4
262(9) 0.01235 132.6 256.6
255(9) 0.01235 132.5 243.0
212(8) 0.01563 132.5 216.2
182(7) 0.02041 132.4 193.3
172(7) 0.02041 132.3 187.0
194(7) 0.02041 132.2 198.2
207(8) 0.01563 132.2 216.9
229(8) 0.01563 132.1 228.5
237(8) 0.01563 132.0 224.8
210(8) 0.01563 132.0 209.9
186(7) 0.02041 131.9 196.2
187(7) 0.02041 131.8 194.7
194(7) 0.02041 131.7 205.8
226(8) 0.01563 131.7 220.6
232(8) 0.01563 131.6 229.3
219(8) 0.01563 131.5 230.1
229(8) 0.01563 131.5 229.2
220(8) 0.01563 131.4 230.3
227(8) 0.01563 131.3 229.8
219(8) 0.01563 131.2 220.5
201(8) 0.01563 131.2 200.6
176(7) 0.02041 131.1 176.2
152(7) 0.02041 131.0 155.6
148(7) 0.02041 130.9 144.1
141(6) 0.02778 130.9 142.5
142(6) 0.02778 130.8 150.6
166(7) 0.02041 130.7 166.9
192(7) 0.02041 130.7 188.0
209(8) 0.01563 130.6 205.4
223(8) 0.01563 130.5 211.0
215(8) 0.01563 130.4 201.8
202(8) 0.01563 130.4 182.7
177(7) 0.02041 130.3 162.1
163(7) 0.02041 130.2 146.4
156(7) 0.02041 130.1 137.3
143(6) 0.02778 130.1 133.5
133(6) 0.02778 130.0 133.3
138(6) 0.02778 129.9 135.9
151(7) 0.02041 129.8 145.1
196(7) 0.02041 129.8 169.1
241(8) 0.01563 129.7 219.6
314(9) 0.01235 129.6 301.3
401(10) 0.01000 129.5 398.3
483(11) 0.00826 129.5 472.8
494(11) 0.00826 129.4 486.5
433(10) 0.01000 129.3 431.6
329(9) 0.01235 129.2 337.4
236(8) 0.01563 129.2 245.9
171(7) 0.02041 129.1 182.3
141(6) 0.02778 129.0 148.8
131(6) 0.02778 128.9 134.9
134(6) 0.02778 128.9 130.3
123(6) 0.02778 128.8 128.8
131(6) 0.02778 128.7 128.7
125(6) 0.02778 128.6 128.7
125(6) 0.02778 128.6 128.8
129(6) 0.02778 128.5 129.4
132(6) 0.02778 128.4 131.5
135(6) 0.02778 128.3 137.1
143(6) 0.02778 128.3 148.6
161(6) 0.02778 128.2 166.3
168(6) 0.02778 128.1 186.4
190(7) 0.02041 128.0 200.4
193(7) 0.02041 128.0 201.0
179(7) 0.02041 127.9 187.8
159(6) 0.02778 127.8 167.8
146(6) 0.02778 127.7 149.4
134(6) 0.02778 127.7 137.2
127(6) 0.02778 127.6 131.0
127(6) 0.02778 127.5 128.5
125(6) 0.02778 127.4 127.7
114(5) 0.0400 127.4 127.4
117(5) 0.0400 127.3 127.3
126(6) 0.02778 127.2 127.2
125(6) 0.02778 127.1 127.1
125(6) 0.02778 127.1 127.1
122(6) 0.02778 127.0 127.0
115(5) 0.0400 126.9 126.9
120(5) 0.0400 126.8 126.8
125(6) 0.02778 126.8 126.8
128(6) 0.02778 126.7 126.7
131(6) 0.02778 126.6 126.6
132(6) 0.02778 126.5 126.5
122(6) 0.02778 126.5 126.5
130(6) 0.02778 126.4 126.4
136(6) 0.02778 126.3 126.3
137(6) 0.02778 126.3 126.3
133(6) 0.02778 126.2 126.2
140(6) 0.02778 126.1 126.1
131(6) 0.02778 126.0 126.0
132(6) 0.02778 126.0 126.0
129(6) 0.02778 125.9 125.9
129(6) 0.02778 125.8 125.8
134(6) 0.02778 125.7 125.7
127(6) 0.02778 125.7 125.7
135(6) 0.02778 125.6 125.6
138(6) 0.02778 125.5 125.5
132(6) 0.02778 125.4 125.4
129(6) 0.02778 125.4 125.4
132(6) 0.02778 125.3 125.3
127(6) 0.02778 125.2 125.2
125(6) 0.02778 125.1 125.1
118(5) 0.0400 125.1 125.1
111(5) 0.0400 125.0 125.0
109(5) 0.0400 124.9 124.9
113(5) 0.0400 124.9 124.9
114(5) 0.0400 124.8 124.8
117(5) 0.0400 124.7 124.7
124(6) 0.02778 124.6 124.6
124(6) 0.02778 124.6 125.1
128(6) 0.02778 124.5 126.9
133(6) 0.02778 124.4 133.0
152(6) 0.02778 124.3 149.5
190(7) 0.02041 124.3 184.3
232(8) 0.01563 124.2 240.7
304(9) 0.01235 124.1 308.2
378(10) 0.01000 124.1 362.9
403(10) 0.01000 124.0 385.1
396(10) 0.01000 123.9 380.9
383(10) 0.01000 123.8 381.8
396(10) 0.01000 123.8 414.5
456(11) 0.00826 123.7 469.3
513(11) 0.00826 123.6 503.5
515(11) 0.00826 123.6 479.4
433(10) 0.01000 123.5 399.2
318(9) 0.01235 123.4 300.6
238(8) 0.01563 123.3 226.1
214(7) 0.02041 123.3 200.4
252(8) 0.01563 123.2 228.2
329(9) 0.01235 123.1 307.5
432(10) 0.01000 123.1 432.4
598(12) 0.00694 123.0 599.1
797(14) 0.00510 122.9 792.1
977(16) 0.00391 122.9 973.3
1090(16) 0.00391 122.8 1073.1
1058(16) 0.00391 122.7 1029.4
847(14) 0.00510 122.6 845.4
578(12) 0.00694 122.6 597.5
360(9) 0.01235 122.5 377.9
209(7) 0.02041 122.4 233.9
159(6) 0.02778 122.4 162.2
145(6) 0.02778 122.3 133.8
139(6) 0.02778 122.2 125.0
144(6) 0.02778 122.2 122.3
138(6) 0.02778 122.1 122.5
132(6) 0.02778 122.0 123.2
128(5) 0.0400 122.0 124.6
147(6) 0.02778 121.9 126.8
142(6) 0.02778 121.8 129.1
143(6) 0.02778 121.8 130.5
140(6) 0.02778 121.7 130.3
139(6) 0.02778 121.6 128.4
128(5) 0.0400 121.6 125.9
128(5) 0.0400 121.5 123.8
119(5) 0.0400 121.4 122.4
121(5) 0.0400 121.4 121.7
119(5) 0.0400 121.3 121.4
112(5) 0.0400 121.2 121.2
117(5) 0.0400 121.2 121.2
113(5) 0.0400 121.1 121.1
112(5) 0.0400 121.0 121.1
115(5) 0.0400 121.0 121.0
119(5) 0.0400 120.9 121.0
115(5) 0.0400 120.9 121.1
122(5) 0.0400 120.8 121.3
115(5) 0.0400 120.7 121.7
120(5) 0.0400 120.7 122.4
120(5) 0.0400 120.6 123.3
118(5) 0.0400 120.5 124.3
123(5) 0.0400 120.5 125.2
120(5) 0.0400 120.4 126.0
121(5) 0.0400 120.4 127.6
126(5) 0.0400 120.3 133.1
152(6) 0.02778 120.2 146.4
165(6) 0.02778 120.2 169.5
196(7) 0.02041 120.1 198.5
216(7) 0.02041 120.0 222.4
229(7) 0.02041 120.0 229.0
219(7) 0.02041 119.9 214.4
185(7) 0.02041 119.9 186.5
152(6) 0.02778 119.8 158.0
132(6) 0.02778 119.7 137.6
131(5) 0.0400 119.7 126.6
118(5) 0.0400 119.6 122.3
119(5) 0.0400 119.6 121.9
116(5) 0.0400 119.5 124.0
128(5) 0.0400 119.4 128.5
136(6) 0.02778 119.4 134.2
138(6) 0.02778 119.3 139.0
137(6) 0.02778 119.3 140.5
140(6) 0.02778 119.2 138.0
126(5) 0.0400 119.1 133.4
120(5) 0.0400 119.1 130.6
127(5) 0.0400 119.0 133.8
143(6) 0.02778 119.0 146.0
161(6) 0.02778 118.9 167.1
191(7) 0.02041 118.9 191.2
204(7) 0.02041 118.8 207.9
217(7) 0.02041 118.8 208.4
196(7) 0.02041 118.7 192.8
168(6) 0.02778 118.6 169.5
150(6) 0.02778 118.6 148.6
125(5) 0.0400 118.5 135.3
124(5) 0.0400 118.5 129.3
122(5) 0.0400 118.4 127.2
123(5) 0.0400 118.4 125.7
116(5) 0.0400 118.3 124.2
124(5) 0.0400 118.3 122.2
117(5) 0.0400 118.2 120.3
126(5) 0.0400 118.1 119.1
118(5) 0.0400 118.1 118.4
115(5) 0.0400 118.0 118.1
120(5) 0.0400 118.0 118.0
117(5) 0.0400 117.9 117.9
112(5) 0.0400 117.9 117.9
113(5) 0.0400 117.8 117.8
117(5) 0.0400 117.8 117.8
118(5) 0.0400 117.7 117.7
114(5) 0.0400 117.7 117.7
107(5) 0.0400 117.6 117.6
113(5) 0.0400 117.6 117.6
116(5) 0.0400 117.5 117.5
116(5) 0.0400 117.5 117.5
114(5) 0.0400 117.4 117.6
113(5) 0.0400 117.4 118.3
124(5) 0.0400 117.3 121.0
128(5) 0.0400 117.3 128.7
138(6) 0.02778 117.2 145.8
166(6) 0.02778 117.2 175.3
212(7) 0.02041 117.1 213.2
237(7) 0.02041 117.1 246.0
258(8) 0.01563 117.0 257.5
244(7) 0.02041 117.0 241.3
203(7) 0.02041 116.9 206.2
175(6) 0.02778 116.9 169.0
135(6) 0.02778 116.8 141.5
120(5) 0.0400 116.8 126.3
109(5) 0.0400 116.8 119.7
106(5) 0.0400 116.7 117.5
116(5) 0.0400 116.7 116.7
117(5) 0.0400 116.6 116.9
122(5) 0.0400 116.6 117.8
128(5) 0.0400 116.5 120.9
129(5) 0.0400 116.5 129.2
142(6) 0.02778 116.4 146.4
173(6) 0.02778 116.4 173.7
203(7) 0.02041 116.4 205.3
224(7) 0.02041 116.3 228.5
239(7) 0.02041 116.3 231.5
218(7) 0.02041 116.2 213.3
178(6) 0.02778 116.2 186.0
163(6) 0.02778 116.1 166.1
160(6) 0.02778 116.1 164.8
177(6) 0.02778 116.1 182.6
208(7) 0.02041 116.0 208.9
235(7) 0.02041 116.0 227.5
227(7) 0.02041 115.9 226.0
213(7) 0.02041 115.9 204.5
172(6) 0.02778 115.8 173.8
145(6) 0.02778 115.8 146.6
128(5) 0.0400 115.8 129.1
121(5) 0.0400 115.7 120.5
109(5) 0.0400 115.7 117.3
116(5) 0.0400 115.6 116.2
123(5) 0.0400 115.6 116.4
115(5) 0.0400 115.6 116.7
121(5) 0.0400 115.5 116.7
124(5) 0.0400 115.5 116.5
116(5) 0.0400 115.5 116.1
115(5) 0.0400 115.4 115.8
111(5) 0.0400 115.4 115.6
115(5) 0.0400 115.3 115.4
111(5) 0.0400 115.3 115.3
100(5) 0.0400 115.3 115.3
112(5) 0.0400 115.2 115.2
111(5) 0.0400 115.2 115.2
112(5) 0.0400 115.2 115.2
123(5) 0.0400 115.1 115.1
108(5) 0.0400 115.1 115.1
123(5) 0.0400 115.0 115.3
112(5) 0.0400 115.0 116.1
116(5) 0.0400 115.0 118.9
123(5) 0.0400 114.9 126.8
147(6) 0.02778 114.9 144.2
172(6) 0.02778 114.9 173.9
203(7) 0.02041 114.8 211.4
244(7) 0.02041 114.8 243.4
261(7) 0.02041 114.8 254.1
232(7) 0.02041 114.7 237.5
200(7) 0.02041 114.7 202.7
159(6) 0.02778 114.7 166.0
139(5) 0.0400 114.6 139.0
127(5) 0.0400 114.6 124.0
115(5) 0.0400 114.6 117.5
107(5) 0.0400 114.6 115.3
115(5) 0.0400 114.5 114.5
114(5) 0.0400 114.5 114.8
121(5) 0.0400 114.5 115.9
126(5) 0.0400 114.4 120.4
155(6) 0.02778 114.4 134.9
171(6) 0.02778 114.4 171.5
240(7) 0.02041 114.3 244.0
333(8) 0.01563 114.3 353.9
469(10) 0.01000 114.3 475.3
579(11) 0.00826 114.3 558.6
572(11) 0.00826 114.2 562.8
512(10) 0.01000 114.2 488.5
387(9) 0.01235 114.2 376.4
257(7) 0.02041 114.1 272.7
191(6) 0.02778 114.1 200.2
160(6) 0.02778 114.1 157.6
142(6) 0.02778 114.1 134.8
121(5) 0.0400 114.0 123.4
124(5) 0.0400 114.0 118.5
126(5) 0.0400 114.0 119.3
126(5) 0.0400 114.0 125.5
143(6) 0.02778 113.9 138.4
159(6) 0.02778 113.9 157.9
191(6) 0.02778 113.9 179.7
204(7) 0.02041 113.8 197.1
210(7) 0.02041 113.8 204.8
202(7) 0.02041 113.8 201.6
204(7) 0.02041 113.8 190.1
169(6) 0.02778 113.7 174.2
160(6) 0.02778 113.7 159.5
164(6) 0.02778 113.7 154.4
175(6) 0.02778 113.7 169.2
215(7) 0.02041 113.7 211.0
270(8) 0.01563 113.6 275.4
345(9) 0.01235 113.6 339.9
377(9) 0.01235 113.6 373.3
372(9) 0.01235 113.6 357.1
301(8) 0.01563 113.5 299.7
216(7) 0.02041 113.5 229.5
165(6) 0.02778 113.5 172.5
129(5) 0.0400 113.5 137.9
124(5) 0.0400 113.5 121.7
115(5) 0.0400 113.4 115.7
113(5) 0.0400 113.4 113.4
111(5) 0.0400 113.4 113.4
123(5) 0.0400 113.4 113.4
112(5) 0.0400 113.3 113.3
114(5) 0.0400 113.3 113.3
115(5) 0.0400 113.3 113.3
113(5) 0.0400 113.3 113.3
115(5) 0.0400 113.3 113.3
116(5) 0.0400 113.3 113.3
119(5) 0.0400 113.2 113.2
116(5) 0.0400 113.2 113.2
115(5) 0.0400 113.2 113.2
133(5) 0.0400 113.2 113.2
121(5) 0.0400 113.2 113.2
117(5) 0.0400 113.1 113.4
123(5) 0.0400 113.1 114.1
129(5) 0.0400 113.1 117.3
131(5) 0.0400 113.1 126.4
157(5) 0.0400 113.1 148.1
203(6) 0.02778 113.1 190.5
258(7) 0.02041 113.0 257.1
337(8) 0.01563 113.0 341.3
429(9) 0.01235 113.0 426.1
495(10) 0.01000 113.0 494.2
540(10) 0.01000 113.0 538.6
542(10) 0.01000 113.0 561.0
549(10) 0.01000 112.9 559.6
540(10) 0.01000 112.9 527.1
490(10) 0.01000 112.9 466.8
419(9) 0.01235 112.9 405.7
366(8) 0.01563 112.9 380.4
393(9) 0.01235 112.9 405.4
448(9) 0.01235 112.8 454.1
490(10) 0.01000 112.8 478.9
468(9) 0.01235 112.8 447.5
386(9) 0.01235 112.8 366.7
289(7) 0.02041 112.8 273.1
202(6) 0.02778 112.8 199.4
162(6) 0.02778 112.8 159.8
147(5) 0.0400 112.7 150.5
168(6) 0.0 112.7 .
194(6) 0.0 112.7 .
227(7) 0.0 112.7 .
298(8) 0.0 112.7 .
373(8) 0.0 112.7 .
481(10) 0.0 112.7 .
570(10) 0.0 112.7 .
612(11) 0.0 112.6 .
577(10) 0.0 112.6 .
492(10) 0.0 112.6 .
375(8) 0.0 112.6 .
329(8) 0.0 112.6 .
281(7) 0.0 112.6 .
253(7) 0.0 112.6 .
200(6) 0.0 112.6 .
169(6) 0.0 112.6 .
149(5) 0.0 112.5 .
158(5) 0.0400 112.5 144.4
159(6) 0.02778 112.5 141.3
151(5) 0.0400 112.5 136.7
139(5) 0.0400 112.5 133.7
136(5) 0.0400 112.5 134.8
136(5) 0.0400 112.5 140.9
149(5) 0.0400 112.5 148.9
165(6) 0.02778 112.5 153.6
157(5) 0.0400 112.5 151.7
144(5) 0.0400 112.4 144.3
134(5) 0.0400 112.4 135.2
135(5) 0.0400 112.4 127.9
126(5) 0.0400 112.4 123.8
123(5) 0.0400 112.4 123.4
128(5) 0.0400 112.4 127.0
132(5) 0.0400 112.4 134.9
142(5) 0.0400 112.4 145.4
158(5) 0.0400 112.4 154.0
161(6) 0.02778 112.4 156.1
139(5) 0.0400 112.4 150.2
130(5) 0.0400 112.4 139.3
121(5) 0.0400 112.3 128.1
123(5) 0.0400 112.3 119.9
117(5) 0.0400 112.3 115.3
115(5) 0.0400 112.3 113.3
115(5) 0.0400 112.3 112.6
107(5) 0.0400 112.3 112.3
106(5) 0.0400 112.3 112.3
109(5) 0.0400 112.3 112.3
104(4) 0.0625 112.3 112.3
107(5) 0.0400 112.3 112.3
110(5) 0.0400 112.3 112.3
116(5) 0.0400 112.3 112.3
118(5) 0.0400 112.3 112.3
111(5) 0.0400 112.2 112.2
119(5) 0.0400 112.2 112.2
112(5) 0.0400 112.2 112.2
110(5) 0.0400 112.2 112.2
120(5) 0.0400 112.2 112.2
118(5) 0.0400 112.2 112.7
126(5) 0.0400 112.2 114.3
123(5) 0.0400 112.2 118.9
134(5) 0.0400 112.2 130.0
155(5) 0.0400 112.2 151.5
196(8) 0.01563 112.2 183.5
226(6) 0.02778 112.2 218.6
243(7) 0.02041 112.2 243.0
247(7) 0.02041 112.2 244.5
219(6) 0.02778 112.2 222.2
189(6) 0.02778 112.2 187.5
151(5) 0.0400 112.2 154.6
131(5) 0.0400 112.2 131.8
124(5) 0.0400 112.1 119.7
114(4) 0.0625 112.1 114.6
111(4) 0.0625 112.1 113.2
112(4) 0.0625 112.1 113.5
121(5) 0.0400 112.1 115.7
120(5) 0.0400 112.1 119.8
124(5) 0.0400 112.1 125.9
131(5) 0.0400 112.1 132.2
135(5) 0.0400 112.1 136.4
143(5) 0.0400 112.1 136.3
131(5) 0.0400 112.1 131.9
124(5) 0.0400 112.1 125.5
121(5) 0.0400 112.1 119.6
119(5) 0.0400 112.1 115.9
113(4) 0.0625 112.1 114.8
117(5) 0.0400 112.1 117.0
121(5) 0.0400 112.1 123.8
138(5) 0.0400 112.1 137.7
159(5) 0.0400 112.1 160.5
192(6) 0.02778 112.1 191.7
227(6) 0.02778 112.1 227.7
258(7) 0.02041 112.1 262.2
285(7) 0.02041 112.0 287.4
301(7) 0.02041 112.0 296.8
294(7) 0.02041 112.0 288.1
261(7) 0.02041 112.0 263.8
235(6) 0.02778 112.0 230.6
195(6) 0.02778 112.0 196.4
170(5) 0.0400 112.0 167.7
148(5) 0.0400 112.0 148.0
133(5) 0.0400 112.0 136.1
127(5) 0.0400 112.0 129.0
120(5) 0.0400 112.0 124.4
118(5) 0.0400 112.0 120.1
117(5) 0.0400 112.0 117.5
119(5) 0.0400 112.0 116.7
124(5) 0.0400 112.0 119.9
129(5) 0.0400 112.0 130.6
146(5) 0.0400 112.0 151.8
177(6) 0.02778 112.0 183.6
214(6) 0.02778 112.0 219.0
238(6) 0.02778 112.0 244.2
244(7) 0.02041 112.0 247.1
230(6) 0.02778 112.0 226.4
199(6) 0.02778 112.0 192.5
168(5) 0.0400 112.0 160.3
137(5) 0.0400 112.0 140.1
133(5) 0.0400 112.0 134.7
147(5) 0.0400 111.9 141.7
161(5) 0.0400 111.9 155.8
179(6) 0.02778 111.9 169.2
196(6) 0.02778 111.9 175.7
187(6) 0.02778 111.9 172.2
171(5) 0.0400 111.9 161.8
151(5) 0.0400 111.9 150.2
144(5) 0.0400 111.9 141.1
140(5) 0.0400 111.9 134.5
127(5) 0.0400 111.9 129.1
120(5) 0.0400 111.9 124.1
117(5) 0.0400 111.9 120.5
119(5) 0.0400 111.9 120.8
120(5) 0.0400 111.9 127.0
134(5) 0.0400 111.9 140.8
150(5) 0.0400 111.9 161.0
178(6) 0.02778 111.9 182.1
193(6) 0.02778 111.9 195.4
195(6) 0.02778 111.9 194.5
182(6) 0.02778 111.9 179.7
152(5) 0.0400 111.9 158.1
132(5) 0.0400 111.9 138.1
123(5) 0.0400 111.9 124.2
114(4) 0.0625 111.9 116.7
111(4) 0.0625 111.9 113.4
113(4) 0.0625 111.9 112.3
106(4) 0.0625 111.9 111.9
109(4) 0.0625 111.8 111.9
110(4) 0.0625 111.8 111.8
109(4) 0.0625 111.8 111.8
114(4) 0.0625 111.8 111.8
113(4) 0.0625 111.8 111.8
107(4) 0.0625 111.8 111.9
110(4) 0.0625 111.8 112.1
111(4) 0.0625 111.8 113.0
117(5) 0.0400 111.8 115.6
131(5) 0.0400 111.8 122.1
136(5) 0.0400 111.8 135.6
160(5) 0.0400 111.8 157.9
183(6) 0.02778 111.8 187.3
216(6) 0.02778 111.8 216.8
246(7) 0.02041 111.8 238.5
250(7) 0.02041 111.8 248.8
238(6) 0.02778 111.8 250.4
249(7) 0.02041 111.8 247.5
241(6) 0.02778 111.8 239.9
229(6) 0.02778 111.8 224.1
188(6) 0.02778 111.8 199.6
170(5) 0.0400 111.8 171.2
143(5) 0.0400 111.7 146.3
123(5) 0.0400 111.7 129.0
113(4) 0.0625 111.7 119.3
110(4) 0.0625 111.7 114.9
113(4) 0.0625 111.7 113.3
118(5) 0.0400 111.7 113.0
110(4) 0.0625 111.7 113.3
113(4) 0.0625 111.7 114.1
123(5) 0.0400 111.7 115.9
122(5) 0.0400 111.7 120.8
134(5) 0.0400 111.7 133.1
146(5) 0.0400 111.7 158.6
189(6) 0.02778 111.7 200.9
240(6) 0.02778 111.7 255.7
309(7) 0.02041 111.7 307.3
345(8) 0.01563 111.7 335.7
336(8) 0.01563 111.7 330.6
303(7) 0.02041 111.7 300.4
283(7) 0.02041 111.6 267.0
252(7) 0.02041 111.6 248.2
264(7) 0.02041 111.6 245.2
264(7) 0.02041 111.6 245.4
251(7) 0.02041 111.6 235.2
221(6) 0.02778 111.6 212.1
185(6) 0.02778 111.6 185.4
165(5) 0.0400 111.6 169.0
173(5) 0.0400 111.6 173.1
192(6) 0.02778 111.6 199.3
231(6) 0.02778 111.6 238.5
276(7) 0.02041 111.6 273.2
287(7) 0.02041 111.6 285.8
263(7) 0.02041 111.6 269.0
223(6) 0.02778 111.5 230.7
190(6) 0.02778 111.5 187.1
147(5) 0.0400 111.5 151.6
126(5) 0.0400 111.5 129.4
122(5) 0.0400 111.5 118.5
116(4) 0.0625 111.5 114.3
114(4) 0.0625 111.5 113.3
121(5) 0.0400 111.5 113.8
117(5) 0.0400 111.5 115.5
114(4) 0.0625 111.5 119.0
123(5) 0.0400 111.5 124.8
124(5) 0.0400 111.5 132.8
135(5) 0.0400 111.5 140.8
141(5) 0.0400 111.4 145.8
146(5) 0.0400 111.4 145.3
135(5) 0.0400 111.4 139.4
124(5) 0.0400 111.4 130.9
120(5) 0.0400 111.4 122.7
113(4) 0.0625 111.4 116.9
118(5) 0.0400 111.4 113.7
112(4) 0.0625 111.4 112.2
104(4) 0.0625 111.4 111.6
112(4) 0.0625 111.4 111.4
108(4) 0.0625 111.3 111.4
112(4) 0.0625 111.3 111.5
106(4) 0.0625 111.3 111.8
111(4) 0.0625 111.3 113.1
114(4) 0.0625 111.3 116.5
120(5) 0.0400 111.3 124.4
134(5) 0.0400 111.3 139.1
152(5) 0.0400 111.3 160.9
175(5) 0.0400 111.3 185.8
199(6) 0.02778 111.3 205.3
204(6) 0.02778 111.2 211.1
200(6) 0.02778 111.2 200.4
180(6) 0.02778 111.2 178.2
151(5) 0.0400 111.2 153.6
133(5) 0.0400 111.2 133.7
129(5) 0.0400 111.2 121.3
129(5) 0.0400 111.2 115.0
122(5) 0.0400 111.2 112.4
122(5) 0.0400 111.2 111.5
131(5) 0.0400 111.1 111.2
130(5) 0.0400 111.1 111.1
129(5) 0.0400 111.1 111.1
123(5) 0.0400 111.1 111.2
121(5) 0.0400 111.1 111.4
120(5) 0.0400 111.1 112.3
131(5) 0.0400 111.1 115.3
135(5) 0.0400 111.1 123.9
148(5) 0.0400 111.0 143.6
184(6) 0.02778 111.0 181.1
235(6) 0.02778 111.0 238.0
308(7) 0.02041 111.0 305.5
366(8) 0.01563 111.0 362.6
396(8) 0.01563 111.0 385.9
372(8) 0.01563 111.0 365.6
308(7) 0.02041 111.0 312.4
248(7) 0.02041 110.9 250.5
195(6) 0.02778 110.9 201.4
166(5) 0.0400 110.9 173.0
161(5) 0.0400 110.9 160.6
149(5) 0.0400 110.9 154.4
145(4) 0.0625 110.9 147.6
137(5) 0.0400 110.9 138.6
131(5) 0.0400 110.8 129.4
126(5) 0.0400 110.8 123.3
127(5) 0.0400 110.8 122.2
133(5) 0.0400 110.8 127.0
144(5) 0.0400 110.8 137.0
158(5) 0.0400 110.8 150.0
173(5) 0.0400 110.8 163.4
177(5) 0.0400 110.7 175.3
179(5) 0.0400 110.7 186.6
192(6) 0.02778 110.7 199.3
200(6) 0.02778 110.7 212.6
222(6) 0.02778 110.7 221.5
219(6) 0.02778 110.7 219.3
200(6) 0.02778 110.7 203.8
182(5) 0.0400 110.6 179.3
151(5) 0.0400 110.6 153.8
133(5) 0.0400 110.6 133.7
124(4) 0.0625 110.6 121.1
116(4) 0.0625 110.6 115.0
113(4) 0.0625 110.6 113.1
117(4) 0.0625 110.5 114.2
116(4) 0.0625 110.5 118.1
122(4) 0.0625 110.5 124.9
136(5) 0.0400 110.5 133.9
145(5) 0.0400 110.5 142.8
151(5) 0.0400 110.5 148.6
151(5) 0.0400 110.4 149.0
139(5) 0.0400 110.4 144.4
133(5) 0.0400 110.4 137.8
128(5) 0.0400 110.4 132.3
127(5) 0.0400 110.4 129.7
127(5) 0.0400 110.3 129.3
130(5) 0.0400 110.3 129.3
121(4) 0.0625 110.3 128.1
124(4) 0.0625 110.3 125.6
120(4) 0.0625 110.3 122.6
120(4) 0.0625 110.3 120.6
120(4) 0.0625 110.2 121.8
124(4) 0.0625 110.2 128.7
136(5) 0.0400 110.2 143.7
159(5) 0.0400 110.2 167.3
185(5) 0.0400 110.2 196.3
218(6) 0.02778 110.1 223.2
240(6) 0.02778 110.1 238.9
241(6) 0.02778 110.1 237.6
224(6) 0.02778 110.1 219.9
198(6) 0.02778 110.1 192.8
171(5) 0.0400 110.0 166.1
151(5) 0.0400 110.0 148.6
148(5) 0.0400 110.0 146.4
163(5) 0.0400 110.0 162.8
204(6) 0.02778 110.0 197.2
245(6) 0.02778 109.9 243.1
293(7) 0.02041 109.9 287.0
317(7) 0.02041 109.9 313.7
300(7) 0.02041 109.9 314.9
275(7) 0.02041 109.9 294.7
248(6) 0.02778 109.8 265.6
230(6) 0.02778 109.8 239.0
221(6) 0.02778 109.8 218.3
197(6) 0.02778 109.8 200.3
190(6) 0.02778 109.8 181.3
170(5) 0.0400 109.7 161.0
143(5) 0.0400 109.7 142.0
131(5) 0.0400 109.7 127.4
121(4) 0.0625 109.7 118.0
112(4) 0.0625 109.7 113.1
115(4) 0.0625 109.6 110.8
108(4) 0.0625 109.6 110.0
112(4) 0.0625 109.6 109.8
116(4) 0.0625 109.6 110.0
112(4) 0.0625 109.5 110.8
117(4) 0.0625 109.5 113.3
125(4) 0.0625 109.5 119.2
133(5) 0.0400 109.5 130.8
150(5) 0.0400 109.5 149.7
174(5) 0.0400 109.4 175.0
203(6) 0.02778 109.4 201.2
223(6) 0.02778 109.4 220.2
229(6) 0.02778 109.4 224.5
210(6) 0.02778 109.3 212.9
200(6) 0.02778 109.3 190.9
165(5) 0.0400 109.3 168.7
149(5) 0.0400 109.3 156.1
148(5) 0.0400 109.2 159.9
174(5) 0.0400 109.2 181.4
212(6) 0.02778 109.2 215.5
257(6) 0.02778 109.2 250.8
289(7) 0.02041 109.2 273.3
291(7) 0.02041 109.1 272.8
255(6) 0.02778 109.1 249.5
206(6) 0.02778 109.1 212.9
169(5) 0.0400 109.1 176.1
149(5) 0.0400 109.0 148.5
135(5) 0.0400 109.0 133.3
132(5) 0.0400 109.0 128.4
137(5) 0.0400 109.0 129.9
132(5) 0.0400 108.9 134.6
144(7) 0.02041 108.9 139.9
146(5) 0.0400 108.9 144.3
148(5) 0.0400 108.9 146.5
137(5) 0.0400 108.8 145.3
137(5) 0.0400 108.8 140.4
128(4) 0.0625 108.8 133.1
124(4) 0.0625 108.8 125.1
116(4) 0.0625 108.7 118.6
116(4) 0.0625 108.7 114.4
109(4) 0.0625 108.7 112.5
111(4) 0.0625 108.7 112.3
111(4) 0.0625 108.6 112.9
111(4) 0.0625 108.6 113.5
119(4) 0.0625 108.6 113.6
118(4) 0.0625 108.6 113.1
108(4) 0.0625 108.5 112.1
108(4) 0.0625 108.5 111.3
110(4) 0.0625 108.5 111.5
112(4) 0.0625 108.4 113.8
116(4) 0.0625 108.4 119.9
128(4) 0.0625 108.4 131.3
143(5) 0.0400 108.4 148.6
168(5) 0.0400 108.3 169.7
183(5) 0.0400 108.3 189.6
201(6) 0.02778 108.3 202.3
206(6) 0.02778 108.3 204.1
194(6) 0.02778 108.2 196.1
186(5) 0.0400 108.2 182.9
169(5) 0.0400 108.2 169.3
162(5) 0.0400 108.2 157.5
155(5) 0.0400 108.1 147.2
134(5) 0.0400 108.1 137.7
134(5) 0.0400 108.1 129.1
124(4) 0.0625 108.0 123.0
117(4) 0.0625 108.0 121.2
119(4) 0.0625 108.0 126.0
138(5) 0.0400 108.0 139.6
155(5) 0.0400 107.9 163.3
195(6) 0.02778 107.9 197.4
239(6) 0.02778 107.9 240.3
276(7) 0.02041 107.9 288.7
324(7) 0.02041 107.8 337.0
359(8) 0.01563 107.8 377.1
394(8) 0.01563 107.8 399.0
389(8) 0.01563 107.7 394.6
364(8) 0.01563 107.7 362.9
324(7) 0.02041 107.7 312.0
274(7) 0.02041 107.7 256.1
216(6) 0.02778 107.6 210.0
202(6) 0.02778 107.6 184.1
202(6) 0.02778 107.6 183.4
211(6) 0.02778 107.6 208.1
243(6) 0.02778 107.5 253.8
295(7) 0.02041 107.5 309.8
363(8) 0.01563 107.5 360.0
387(8) 0.01563 107.4 386.5
378(8) 0.01563 107.4 378.5
332(7) 0.02041 107.4 337.8
271(7) 0.02041 107.4 278.3
214(6) 0.02778 107.3 217.8
168(5) 0.0400 107.3 169.4
133(5) 0.0400 107.3 137.7
124(4) 0.0625 107.2 120.2
108(4) 0.0625 107.2 112.1
108(4) 0.0625 107.2 109.2
106(4) 0.0625 107.2 108.7
108(4) 0.0625 107.1 109.7
110(4) 0.0625 107.1 111.9
106(4) 0.0625 107.1 115.0
118(4) 0.0625 107.0 118.5
121(4) 0.0625 107.0 121.5
125(4) 0.0625 107.0 123.0
128(4) 0.0625 106.9 122.4
132(5) 0.0400 106.9 120.3
115(4) 0.0625 106.9 117.5
109(4) 0.0625 106.9 115.2
112(4) 0.0625 106.8 113.8
105(4) 0.0625 106.8 113.2
110(4) 0.0625 106.8 112.9
104(4) 0.0625 106.7 112.3
109(4) 0.0625 106.7 111.3
112(4) 0.0625 106.7 110.1
111(4) 0.0625 106.7 109.0
110(4) 0.0625 106.6 108.1
103(4) 0.0625 106.6 107.8
102(4) 0.0625 106.6 108.0
102(4) 0.0625 106.5 108.8
115(4) 0.0625 106.5 110.2
113(4) 0.0625 106.5 112.3
111(4) 0.0625 106.5 115.1
114(4) 0.0625 106.4 118.9
122(4) 0.0625 106.4 124.3
129(5) 0.0400 106.4 132.1
137(5) 0.0400 106.3 142.6
143(5) 0.0400 106.3 154.3
162(5) 0.0400 106.3 164.4
163(5) 0.0400 106.2 169.2
169(5) 0.0400 106.2 167.0
162(5) 0.0400 106.2 158.7
141(5) 0.0400 106.2 148.8
137(5) 0.0400 106.1 142.9
150(5) 0.0400 106.1 146.4
164(5) 0.0400 106.1 162.7
195(6) 0.02778 106.0 191.1
228(6) 0.02778 106.0 225.9
269(7) 0.02041 106.0 257.5
287(7) 0.02041 106.0 275.0
286(7) 0.02041 105.9 272.2
255(6) 0.02778 105.9 250.2
220(6) 0.02778 105.9 216.8
188(6) 0.02778 105.8 182.1
154(5) 0.0400 105.8 153.4
133(5) 0.0400 105.8 133.6
128(5) 0.0400 105.7 121.6
121(4) 0.0625 105.7 114.8
121(4) 0.0625 105.7 111.0
119(4) 0.0625 105.7 108.7
115(4) 0.0625 105.6 107.3
112(4) 0.0625 105.6 106.5
119(4) 0.0625 105.6 106.3
108(4) 0.0625 105.5 106.6
105(4) 0.0625 105.5 107.7
108(4) 0.0625 105.5 109.9
119(4) 0.0625 105.5 113.6
111(4) 0.0625 105.4 118.6
126(5) 0.0400 105.4 124.3
130(5) 0.0400 105.4 129.2
137(5) 0.0400 105.3 131.9
134(5) 0.0400 105.3 131.4
123(4) 0.0625 105.3 127.9
124(4) 0.0625 105.3 122.7
117(4) 0.0625 105.2 117.1
123(4) 0.0625 105.2 112.3
109(4) 0.0625 105.2 109.0
103(4) 0.0625 105.1 106.9
111(4) 0.0625 105.1 105.9
111(4) 0.0625 105.1 105.4
112(4) 0.0625 105.1 105.3
97(4) 0.0625 105.0 105.4
111(4) 0.0625 105.0 105.8
115(4) 0.0625 105.0 106.8
119(4) 0.0625 104.9 108.8
128(5) 0.0400 104.9 112.8
128(5) 0.0400 104.9 120.3
139(5) 0.0400 104.8 132.8
156(5) 0.0400 104.8 151.3
171(5) 0.0400 104.8 174.7
202(6) 0.02778 104.8 199.1
211(6) 0.02778 104.7 219.2
224(6) 0.02778 104.7 230.0
238(6) 0.02778 104.7 229.0
214(6) 0.02778 104.7 217.6
196(6) 0.02778 104.6 199.4
175(5) 0.0400 104.6 178.6
166(5) 0.0400 104.6 158.5
146(5) 0.0400 104.5 141.0
130(5) 0.0400 104.5 127.3
112(4) 0.0625 104.5 117.6
108(4) 0.0625 104.5 111.3
110(4) 0.0625 104.4 107.7
118(4) 0.0625 104.4 105.8
107(4) 0.0625 104.4 105.1
108(4) 0.0625 104.3 104.8
101(4) 0.0625 104.3 104.8
101(4) 0.0625 104.3 104.7
100(4) 0.0625 104.3 104.7
111(4) 0.0625 104.2 104.6
102(4) 0.0625 104.2 104.5
105(4) 0.0625 104.2 104.4
105(4) 0.0625 104.1 104.3
104(4) 0.0625 104.1 104.2
92(4) 0.0625 104.1 104.1
105(4) 0.0625 104.1 104.1
102(4) 0.0625 104.0 104.2
104(4) 0.0625 104.0 104.4
107(4) 0.0625 104.0 104.9
102(4) 0.0625 104.0 106.0
106(4) 0.0625 103.9 108.3
107(4) 0.0625 103.9 111.9
114(4) 0.0625 103.9 117.1
118(4) 0.0625 103.9 123.4
130(5) 0.0400 103.8 129.8
137(5) 0.0400 103.8 135.1
132(5) 0.0400 103.8 138.2
140(5) 0.0400 103.7 139.1
141(5) 0.0400 103.7 138.2
131(5) 0.0400 103.7 136.3
126(5) 0.0400 103.7 134.0
127(5) 0.0400 103.6 131.6
122(4) 0.0625 103.6 129.3
137(5) 0.0400 103.6 127.1
130(5) 0.0400 103.6 125.2
125(4) 0.0625 103.5 123.7
126(5) 0.0400 103.5 122.8
116(4) 0.0625 103.5 123.7
122(4) 0.0625 103.5 128.4
129(5) 0.0400 103.4 139.4
152(5) 0.0400 103.4 158.4
183(5) 0.0400 103.4 184.7
213(6) 0.02778 103.4 214.0
229(6) 0.02778 103.3 239.2
257(7) 0.02041 103.3 252.7
262(7) 0.02041 103.3 249.8
240(6) 0.02778 103.3 231.5
210(6) 0.02778 103.2 203.4
170(5) 0.0400 103.2 173.2
150(5) 0.0400 103.2 147.4
130(5) 0.0400 103.2 129.6
115(4) 0.0625 103.1 120.5
121(4) 0.0625 103.1 119.0
127(5) 0.0400 103.1 123.6
125(5) 0.0400 103.1 132.2
149(5) 0.0400 103.0 142.3
156(5) 0.0400 103.0 152.0
165(5) 0.0400 103.0 158.2
168(5) 0.0400 103.0 159.8
155(5) 0.0400 102.9 157.2
148(5) 0.0400 102.9 151.9
143(5) 0.0400 102.9 145.9
141(5) 0.0400 102.9 140.5
142(5) 0.0400 102.8 135.8
138(5) 0.0400 102.8 131.2
122(4) 0.0625 102.8 126.3
127(5) 0.0400 102.8 121.2
113(4) 0.0625 102.7 116.3
110(4) 0.0625 102.7 112.2
111(4) 0.0625 102.7 109.2
115(4) 0.0625 102.7 107.2
108(4) 0.0625 102.7 106.1
106(4) 0.0625 102.6 105.5
102(4) 0.0625 102.6 105.6
110(4) 0.0625 102.6 106.5
105(4) 0.0625 102.6 108.5
110(4) 0.0625 102.5 111.8
113(4) 0.0625 102.5 116.3
120(4) 0.0625 102.5 121.8
128(5) 0.0400 102.5 128.3
128(5) 0.0400 102.4 135.8
150(5) 0.0400 102.4 145.0
155(5) 0.0400 102.4 156.5
174(5) 0.0400 102.4 169.6
183(5) 0.0400 102.4 182.5
188(6) 0.02778 102.3 191.9
181(5) 0.0400 102.3 194.6
178(5) 0.0400 102.3 189.1
167(5) 0.0400 102.3 176.4
157(5) 0.0400 102.3 159.7
136(5) 0.0400 102.2 142.6
131(5) 0.0400 102.2 128.1
118(4) 0.0625 102.2 117.9
115(4) 0.0625 102.2 112.1
116(4) 0.0625 102.1 110.5
109(4) 0.0625 102.1 112.6
117(4) 0.0625 102.1 118.0
125(5) 0.0400 102.1 126.2
139(5) 0.0400 102.1 136.5
150(5) 0.0400 102.0 147.3
157(5) 0.0400 102.0 157.0
164(5) 0.0400 102.0 164.1
166(5) 0.0400 102.0 167.9
168(5) 0.0400 102.0 168.0
160(5) 0.0400 101.9 164.6
151(5) 0.0400 101.9 158.2
143(5) 0.0400 101.9 149.8
137(5) 0.0400 101.9 140.9
127(5) 0.0400 101.9 133.6
128(5) 0.0400 101.8 129.9
131(5) 0.0400 101.8 131.4
127(5) 0.0400 101.8 138.4
136(5) 0.0400 101.8 149.7
156(5) 0.0400 101.8 162.8
174(5) 0.0400 101.8 174.1
183(5) 0.0400 101.7 180.7
181(5) 0.0400 101.7 181.4
182(5) 0.0400 101.7 177.4
168(5) 0.0400 101.7 171.7
161(5) 0.0400 101.7 168.0
157(5) 0.0400 101.6 168.7
162(5) 0.0400 101.6 174.5
178(5) 0.0400 101.6 184.4
203(6) 0.02778 101.6 196.1
201(6) 0.02778 101.6 207.2
206(6) 0.02778 101.5 215.3
219(6) 0.02778 101.5 218.5
212(6) 0.02778 101.5 216.1
208(6) 0.02778 101.5 207.6
186(6) 0.02778 101.5 194.3
173(5) 0.0400 101.5 178.3
155(5) 0.0400 101.4 162.1
151(5) 0.0400 101.4 147.4
134(5) 0.0400 101.4 135.3
131(5) 0.0400 101.4 125.8
120(4) 0.0625 101.4 118.7
117(4) 0.0625 101.4 113.7
114(4) 0.0625 101.3 110.4
104(4) 0.0625 101.3 108.5
105(4) 0.0625 101.3 108.2
104(4) 0.0625 101.3 108.9
103(4) 0.0625 101.3 109.9
117(4) 0.0625 101.3 110.8
111(4) 0.0625 101.2 111.1
111(4) 0.0625 101.2 110.7
110(4) 0.0625 101.2 109.7
106(4) 0.0625 101.2 108.7
114(4) 0.0625 101.2 108.2
110(4) 0.0625 101.2 108.8
106(4) 0.0625 101.2 111.0
117(4) 0.0625 101.1 114.6
125(5) 0.0400 101.1 119.4
127(5) 0.0400 101.1 125.0
131(5) 0.0400 101.1 131.5
142(5) 0.0400 101.1 139.5
149(5) 0.0400 101.1 150.6
158(5) 0.0400 101.0 166.7
188(6) 0.02778 101.0 188.6
204(6) 0.02778 101.0 214.8
238(6) 0.02778 101.0 241.3
257(7) 0.02041 101.0 261.9
284(7) 0.02041 101.0 270.8
283(7) 0.02041 101.0 265.0
252(7) 0.02041 101.0 245.5
222(6) 0.02778 100.9 217.1
191(6) 0.02778 100.9 186.2
169(5) 0.0400 100.9 159.2
159(5) 0.0400 100.9 140.2
165(5) 0.0400 100.9 132.2
175(5) 0.0400 100.9 137.3
210(6) 0.02778 100.9 158.2
250(6) 0.02778 100.8 197.8
310(7) 0.02041 100.8 257.8
375(8) 0.01563 100.8 336.1
443(9) 0.01235 100.8 425.2
508(9) 0.01235 100.8 512.1
591(10) 0.01000 100.8 582.1
635(10) 0.01000 100.8 623.4
631(10) 0.01000 100.8 632.2
610(10) 0.01000 100.7 613.8
560(10) 0.01000 100.7 579.7
525(9) 0.01235 100.7 542.3
485(9) 0.01235 100.7 510.6
465(9) 0.01235 100.7 488.5
462(9) 0.01235 100.7 476.7
471(9) 0.01235 100.7 474.8
488(9) 0.01235 100.7 482.3
508(9) 0.01235 100.6 497.0
513(9) 0.01235 100.6 513.7
541(10) 0.01000 100.6 524.1
538(10) 0.01000 100.6 519.9
504(9) 0.01235 100.6 496.1
462(9) 0.01235 100.6 454.0
403(8) 0.01563 100.6 399.6
339(8) 0.01563 100.6 341.0
273(7) 0.02041 100.6 285.5
235(6) 0.02778 100.5 237.4
199(6) 0.02778 100.5 198.2
176(5) 0.0400 100.5 167.8
144(5) 0.0400 100.5 145.4
141(5) 0.0400 100.5 129.9
126(5) 0.0400 100.5 120.4
125(5) 0.0400 100.5 116.0
126(5) 0.0400 100.5 115.5
120(4) 0.0625 100.5 117.7
127(5) 0.0400 100.5 121.6
126(5) 0.0400 100.4 125.9
124(5) 0.0400 100.4 129.8
131(5) 0.0400 100.4 133.2
140(5) 0.0400 100.4 136.4
146(5) 0.0400 100.4 140.5
143(5) 0.0400 100.4 146.3
148(5) 0.0400 100.4 154.3
162(5) 0.0400 100.4 164.0
169(5) 0.0400 100.4 174.2
175(5) 0.0400 100.4 182.9
198(6) 0.02778 100.3 188.5
191(6) 0.02778 100.3 190.0
174(5) 0.0400 100.3 187.1
180(5) 0.0400 100.3 180.4
173(5) 0.0400 100.3 171.2
164(5) 0.0400 100.3 160.8
151(5) 0.0400 100.3 151.2
146(5) 0.0400 100.3 143.8
138(5) 0.0400 100.3 139.9
140(5) 0.0400 100.3 140.1
149(5) 0.0400 100.3 144.1
150(5) 0.0400 100.3 151.0
160(5) 0.0400 100.2 159.2
168(5) 0.0400 100.2 166.8
170(5) 0.0400 100.2 172.4
185(6) 0.02778 100.2 175.0
182(6) 0.02778 100.2 175.2
181(6) 0.02778 100.2 174.8
172(5) 0.0400 100.2 176.7
186(6) 0.02778 100.2 183.6
182(6) 0.02778 100.2 197.0
212(6) 0.02778 100.2 216.3
238(6) 0.02778 100.2 238.4
258(7) 0.02041 100.2 258.7
272(7) 0.02041 100.2 272.6
286(7) 0.02041 100.1 277.1
269(7) 0.02041 100.1 272.3
251(7) 0.02041 100.1 260.7
239(6) 0.02778 100.1 246.8
232(6) 0.02778 100.1 235.2
223(6) 0.02778 100.1 228.7
226(6) 0.02778 100.1 228.3
235(6) 0.02778 100.1 232.4
243(6) 0.02778 100.1 238.5
240(6) 0.02778 100.1 243.7
250(6) 0.02778 100.1 246.9
253(7) 0.02041 100.1 248.4
252(6) 0.02778 100.1 249.8
253(6) 0.02778 100.1 252.5
261(7) 0.02041 100.1 256.3
271(7) 0.02041 100.0 259.8
265(7) 0.02041 100.0 260.1
262(7) 0.02041 100.0 254.7
237(6) 0.02778 100.0 242.8
214(6) 0.02778 100.0 225.7
194(6) 0.02778 100.0 205.8
175(5) 0.0400 100.0 186.3
168(5) 0.0400 100.0 169.1
154(5) 0.0400 100.0 155.1
147(5) 0.0400 100.0 144.1
132(5) 0.0400 100.0 135.2
129(5) 0.0400 100.0 127.5
123(5) 0.0400 100.0 120.8
115(4) 0.0625 100.0 114.9
118(4) 0.0625 100.0 110.1
109(4) 0.0625 100.0 106.3
110(4) 0.0625 100.0 103.7
107(4) 0.0625 99.9 102.1
107(4) 0.0625 99.9 101.2
95(4) 0.0625 99.9 101.0
103(4) 0.0625 99.9 101.4
103(4) 0.0625 99.9 102.4
98(4) 0.0625 99.9 104.2
111(4) 0.0625 99.9 106.8
107(4) 0.0625 99.9 110.5
114(4) 0.0625 99.9 114.9
112(4) 0.0625 99.9 119.8
120(4) 0.0625 99.9 124.5
127(5) 0.0400 99.9 128.6
136(5) 0.0400 99.9 131.7
133(5) 0.0400 99.9 134.1
135(5) 0.0400 99.9 136.3
139(5) 0.0400 99.9 139.5
142(5) 0.0400 99.9 144.5
149(5) 0.0400 99.9 151.6
165(5) 0.0400 99.9 160.2
177(5) 0.0400 99.8 168.8
173(5) 0.0400 99.8 175.4
178(5) 0.0400 99.8 178.1
166(5) 0.0400 99.8 175.9
169(5) 0.0400 99.8 168.7
162(5) 0.0400 99.8 158.0
144(5) 0.0400 99.8 145.6
135(5) 0.0400 99.8 133.3
127(5) 0.0400 99.8 122.6
117(4) 0.0625 99.8 114.3
109(4) 0.0625 99.8 108.5
105(4) 0.0625 99.8 104.8
100(4) 0.0625 99.8 102.9
108(4) 0.0625 99.8 102.4
101(4) 0.0625 99.8 103.2
97(4) 0.0625 99.8 105.4
115(4) 0.0625 99.8 109.4
114(4) 0.0625 99.8 115.7
122(5) 0.0400 99.8 124.6
139(5) 0.0400 99.8 136.3
152(5) 0.0400 99.8 150.6
170(5) 0.0400 99.8 166.5
180(5) 0.0400 99.8 183.1
195(6) 0.02778 99.8 199.0
219(6) 0.02778 99.7 212.8
229(6) 0.02778 99.7 223.4
236(6) 0.02778 99.7 230.1
241(6) 0.02778 99.7 232.5
235(6) 0.02778 99.7 230.6
231(6) 0.02778 99.7 224.6
210(6) 0.02778 99.7 215.2
200(6) 0.02778 99.7 203.3
199(6) 0.02778 99.7 190.3
187(6) 0.02778 99.7 177.7
164(5) 0.0400 99.7 166.8
165(5) 0.0400 99.7 158.6
160(5) 0.0400 99.7 153.2
159(5) 0.0400 99.7 150.2
153(5) 0.0400 99.7 148.8
153(5) 0.0400 99.7 148.1
146(5) 0.0400 99.7 147.1
137(5) 0.0400 99.7 145.3
147(5) 0.0400 99.7 142.4
138(5) 0.0400 99.7 138.5
133(5) 0.0400 99.7 133.7
129(5) 0.0400 99.7 128.3
120(4) 0.0625 99.7 122.8
118(4) 0.0625 99.7 117.6
121(4) 0.0625 99.7 112.9
107(4) 0.0625 99.7 109.0
104(4) 0.0625 99.6 105.9
104(6) 0.02778 99.6 103.6
100(4) 0.0625 99.6 102.0
101(4) 0.0625 99.6 101.1
105(4) 0.0625 99.6 100.7
102(4) 0.0625 99.6 100.6
99(4) 0.0625 99.6 100.9
104(4) 0.0625 99.6 101.5
103(4) 0.0625 99.6 102.4
103(4) 0.0625 99.6 103.7
98(4) 0.0625 99.6 105.2
108(4) 0.0625 99.6 107.0
104(4) 0.0625 99.6 108.7
108(4) 0.0625 99.6 110.4
111(4) 0.0625 99.6 111.6
107(4) 0.0625 99.6 112.3
103(4) 0.0625 99.6 112.5
108(4) 0.0625 99.6 112.4
115(4) 0.0625 99.6 112.2
111(4) 0.0625 99.6 112.5
107(4) 0.0625 99.6 113.7
104(4) 0.0625 99.6 116.3
111(4) 0.0625 99.6 120.4
121(4) 0.0625 99.6 125.8
129(5) 0.0400 99.6 132.0
130(5) 0.0400 99.6 138.3
138(5) 0.0400 99.6 143.9
142(5) 0.0400 99.6 148.1
151(5) 0.0400 99.5 150.6
149(5) 0.0400 99.5 151.8
147(5) 0.0400 99.5 152.1
142(5) 0.0400 99.5 152.1
143(5) 0.0400 99.5 152.1
148(5) 0.0400 99.5 152.3
150(5) 0.0400 99.5 152.0
148(5) 0.0400 99.5 150.8
147(5) 0.0400 99.5 148.1
151(5) 0.0400 99.5 143.8
140(5) 0.0400 99.5 137.9
129(5) 0.0400 99.5 131.2
126(5) 0.0400 99.5 124.4
117(4) 0.0625 99.5 118.4
110(4) 0.0625 99.5 113.5
105(4) 0.0625 99.5 110.5
110(4) 0.0625 99.5 109.2
106(4) 0.0625 99.5 109.6
114(4) 0.0625 99.5 111.5
112(4) 0.0625 99.5 114.4
116(4) 0.0625 99.5 117.8
122(4) 0.0625 99.5 121.3
125(5) 0.0400 99.5 124.0
129(5) 0.0400 99.5 125.7
127(5) 0.0400 99.5 126.2
126(5) 0.0400 99.5 125.4
128(5) 0.0400 99.4 123.9
123(5) 0.0400 99.4 122.2
114(4) 0.0625 99.4 121.1
114(4) 0.0625 99.4 120.9
119(4) 0.0625 99.4 122.1
119(4) 0.0625 99.4 124.6
127(5) 0.0400 99.4 127.9
132(5) 0.0400 99.4 131.3
127(5) 0.0400 99.4 134.0
127(5) 0.0400 99.4 135.5
134(5) 0.0400 99.4 135.3
132(5) 0.0400 99.4 133.5
126(5) 0.0400 99.4 130.1
127(5) 0.0400 99.4 126.1
121(4) 0.0625 99.4 122.1
121(4) 0.0625 99.4 118.7
115(4) 0.0625 99.4 116.7
112(4) 0.0625 99.4 116.4
116(4) 0.0625 99.4 117.9
113(4) 0.0625 99.4 121.0
117(4) 0.0625 99.4 125.2
134(5) 0.0400 99.4 130.0
131(5) 0.0400 99.4 134.4
135(5) 0.0400 99.4 137.8
146(5) 0.0400 99.3 139.6
142(5) 0.0400 99.3 139.8
133(5) 0.0400 99.3 138.4
134(5) 0.0400 99.3 136.1
136(5) 0.0400 99.3 133.7
130(5) 0.0400 99.3 131.8
123(5) 0.0400 99.3 131.1
128(5) 0.0400 99.3 131.5
130(5) 0.0400 99.3 133.0
138(5) 0.0400 99.3 134.9
142(5) 0.0400 99.3 136.5
147(5) 0.0400 99.3 137.3
146(5) 0.0400 99.3 136.7
146(5) 0.0400 99.3 134.6
142(5) 0.0400 99.3 131.1
134(5) 0.0400 99.3 127.0
130(5) 0.0400 99.3 122.4
126(5) 0.0400 99.3 118.1
113(4) 0.0625 99.3 114.4
106(4) 0.0625 99.3 111.4
106(4) 0.0625 99.3 109.3
103(4) 0.0625 99.3 107.8
98(4) 0.0625 99.2 106.9
92(4) 0.0625 99.2 106.2
105(4) 0.0625 99.2 105.7
108(4) 0.0625 99.2 105.3
110(4) 0.0625 99.2 105.1
102(4) 0.0625 99.2 105.1
107(4) 0.0625 99.2 105.4
105(4) 0.0625 99.2 106.1
109(4) 0.0625 99.2 107.3
106(4) 0.0625 99.2 108.7
103(4) 0.0625 99.2 110.4
107(4) 0.0625 99.2 112.1
112(4) 0.0625 99.2 113.5
119(4) 0.0625 99.2 114.6
115(4) 0.0625 99.2 115.2
115(4) 0.0625 99.2 115.3
108(4) 0.0625 99.2 115.2
115(4) 0.0625 99.2 115.1
115(4) 0.0625 99.2 115.4
114(4) 0.0625 99.2 116.1
111(4) 0.0625 99.2 117.6
115(4) 0.0625 99.1 119.7
121(4) 0.0625 99.1 122.2
121(4) 0.0625 99.1 124.6
129(4) 0.0625 99.1 126.5
132(5) 0.0400 99.1 127.5
127(4) 0.0625 99.1 127.3
127(4) 0.0625 99.1 125.9
124(4) 0.0625 99.1 123.5
122(4) 0.0625 99.1 120.4
117(4) 0.0625 99.1 117.1
113(4) 0.0625 99.1 113.9
109(4) 0.0625 99.1 111.1
111(4) 0.0625 99.1 108.8
106(4) 0.0625 99.1 107.1
105(4) 0.0625 99.1 105.9
108(4) 0.0625 99.1 104.9
106(4) 0.0625 99.1 104.1
109(4) 0.0625 99.1 103.4
106(4) 0.0625 99.1 102.7
105(4) 0.0625 99.0 102.0
110(4) 0.0625 99.0 101.4
112(4) 0.0625 99.0 100.9
105(4) 0.0625 99.0 100.6
106(4) 0.0625 99.0 100.6
108(4) 0.0625 99.0 100.9
109(4) 0.0625 99.0 101.7
111(4) 0.0625 99.0 103.3
115(4) 0.0625 99.0 105.9
114(4) 0.0625 99.0 109.9
123(4) 0.0625 99.0 115.8
134(5) 0.0400 99.0 123.8
137(5) 0.0400 99.0 134.2
139(5) 0.0400 99.0 147.1
159(5) 0.0400 99.0 162.2
178(5) 0.0400 99.0 178.7
199(6) 0.02778 99.0 195.7
216(6) 0.02778 99.0 211.9
235(6) 0.02778 99.0 226.3
249(6) 0.02778 98.9 238.3
258(6) 0.02778 98.9 247.9
260(6) 0.02778 98.9 255.9
255(6) 0.02778 98.9 263.9
267(6) 0.02778 98.9 273.5
281(7) 0.02041 98.9 286.3
290(7) 0.02041 98.9 303.4
306(7) 0.02041 98.9 324.5
337(7) 0.02041 98.9 348.3
362(8) 0.01563 98.9 372.5
394(8) 0.01563 98.9 393.9
407(8) 0.01563 98.9 409.4
406(8) 0.01563 98.9 416.4
405(8) 0.01563 98.9 413.3
398(8) 0.01563 98.9 400.1
392(8) 0.01563 98.9 378.2
363(8) 0.01563 98.9 350.2
336(7) 0.0 98.9 .
322(7) 0.0 98.9 .
310(7) 0.0 98.8 .
308(7) 0.0 98.8 .
317(7) 0.0 98.8 .
330(7) 0.0 98.8 .
331(7) 0.0 98.8 .
337(7) 0.0 98.8 .
335(7) 0.0 98.8 .
322(7) 0.0 98.8 .
299(7) 0.0 98.8 .
269(7) 0.0 98.8 .
238(6) 0.0 98.8 .
216(6) 0.0 98.8 .
197(6) 0.0 98.8 .
178(5) 0.0 98.8 .
165(5) 0.0 98.8 .
158(5) 0.0400 98.8 153.2
168(5) 0.0400 98.8 157.3
177(5) 0.0400 98.8 163.5
182(5) 0.0400 98.8 170.8
186(5) 0.0400 98.8 178.1
192(5) 0.0400 98.8 184.3
203(6) 0.02778 98.8 188.0
195(6) 0.02778 98.7 188.7
183(5) 0.0400 98.7 186.1
185(5) 0.0400 98.7 180.5
174(5) 0.0400 98.7 172.7
174(5) 0.0400 98.7 163.8
158(5) 0.0400 98.7 155.2
146(5) 0.0400 98.7 147.8
141(5) 0.0400 98.7 142.7
138(5) 0.0400 98.7 140.2
137(5) 0.0400 98.7 140.4
144(5) 0.0400 98.7 143.0
153(5) 0.0400 98.7 147.4
154(5) 0.0400 98.7 152.7
163(5) 0.0400 98.7 158.0
162(5) 0.0400 98.7 162.5
168(5) 0.0400 98.7 165.4
169(5) 0.0400 98.7 166.3
167(5) 0.0400 98.7 165.0
166(5) 0.0400 98.7 161.5
160(5) 0.0400 98.7 156.2
151(5) 0.0400 98.7 149.5
143(5) 0.0400 98.7 142.1
135(5) 0.0400 98.7 134.6
127(5) 0.0400 98.7 127.5
117(4) 0.0625 98.7 121.2
120(4) 0.0625 98.7 116.1
112(4) 0.0625 98.7 112.3
110(4) 0.0625 98.6 109.8
109(4) 0.0625 98.6 108.5
108(4) 0.0625 98.6 108.5
105(4) 0.0625 98.6 109.3
103(4) 0.0625 98.6 110.9
113(4) 0.0625 98.6 112.8
123(4) 0.0625 98.6 114.9
114(4) 0.0625 98.6 116.8
118(4) 0.0625 98.6 118.3
116(4) 0.0625 98.6 119.1
114(4) 0.0625 98.6 119.2
122(4) 0.0625 98.6 118.5
115(4) 0.0625 98.6 117.1
113(4) 0.0625 98.6 115.3
110(4) 0.0625 98.6 113.2
111(4) 0.0625 98.6 111.1
106(4) 0.0625 98.6 109.2
102(4) 0.0625 98.6 107.7
104(4) 0.0625 98.6 106.7
109(4) 0.0625 98.6 106.3
98(4) 0.0625 98.6 106.4
109(4) 0.0625 98.6 107.0
110(4) 0.0625 98.6 107.9
108(4) 0.0625 98.6 109.0
111(4) 0.0625 98.6 110.2
110(4) 0.0625 98.6 111.2
113(4) 0.0625 98.6 112.0
114(4) 0.0625 98.6 112.3
113(4) 0.0625 98.6 112.3
114(4) 0.0625 98.6 112.0
111(4) 0.0625 98.6 111.4
107(4) 0.0625 98.6 110.8
108(4) 0.0625 98.6 110.4
102(4) 0.0625 98.6 110.4
107(4) 0.0625 98.6 111.0
114(4) 0.0625 98.6 112.2
113(4) 0.0625 98.6 114.1
120(4) 0.0625 98.6 116.7
122(4) 0.0625 98.6 119.6
121(4) 0.0625 98.6 122.6
126(4) 0.0625 98.6 125.4
128(5) 0.0400 98.6 127.7
133(5) 0.0400 98.6 129.1
132(5) 0.0400 98.6 129.5
131(5) 0.0400 98.6 128.8
128(5) 0.0400 98.6 127.1
126(4) 0.0625 98.6 124.5
128(5) 0.0400 98.6 121.5
121(4) 0.0625 98.6 118.2
112(4) 0.0625 98.6 115.0
103(4) 0.0625 98.6 112.2
113(4) 0.0625 98.6 109.8
107(4) 0.0625 98.6 107.9
109(4) 0.0625 98.6 106.6
106(4) 0.0625 98.6 105.8
102(4) 0.0625 98.6 105.2
104(4) 0.0625 98.6 104.9
107(4) 0.0625 98.6 104.7
101(4) 0.0625 98.6 104.5
94(4) 0.0625 98.6 104.2
99(4) 0.0625 98.6 103.9
105(4) 0.0625 98.6 103.6
97(4) 0.0625 98.7 103.4
104(4) 0.0625 98.7 103.3
106(4) 0.0625 98.7 103.5
104(4) 0.0625 98.7 104.2
107(4) 0.0625 98.7 105.4
115(4) 0.0625 98.7 107.1
107(4) 0.0625 98.7 109.6
107(4) 0.0625 98.7 112.7
117(4) 0.0625 98.7 116.4
119(4) 0.0625 98.7 120.5
127(5) 0.0400 98.7 124.9
131(5) 0.0400 98.7 129.2
128(4) 0.0625 98.7 133.0
139(5) 0.0400 98.7 136.1
142(5) 0.0400 98.7 138.1
139(5) 0.0400 98.7 138.9
136(5) 0.0400 98.7 138.4
140(5) 0.0400 98.7 136.6
139(5) 0.0400 98.7 133.7
129(5) 0.0400 98.7 130.0
123(4) 0.0625 98.8 125.8
118(4) 0.0625 98.8 121.4
120(4) 0.0625 98.8 117.1
112(4) 0.0625 98.8 113.1
123(4) 0.0625 98.8 109.7
108(4) 0.0625 98.8 106.8
105(4) 0.0625 98.8 104.5
106(4) 0.0625 98.8 102.7
106(4) 0.0625 98.8 101.4
102(4) 0.0625 98.8 100.5
102(4) 0.0625 98.8 99.9
106(4) 0.0625 98.8 99.5
103(4) 0.0625 98.9 99.2
103(4) 0.0625 98.9 99.0
97(4) 0.0625 98.9 99.0
101(4) 0.0625 98.9 98.9
102(4) 0.0625 98.9 99.0
103(4) 0.0625 98.9 99.0
98(4) 0.0625 98.9 99.1
95(4) 0.0625 98.9 99.2
105(4) 0.0625 98.9 99.3
105(4) 0.0625 98.9 99.5
107(4) 0.0625 99.0 99.8
98(4) 0.0625 99.0 100.1
101(4) 0.0625 99.0 100.5
106(4) 0.0625 99.0 101.1
103(4) 0.0625 99.0 101.7
104(4) 0.0625 99.0 102.6
101(4) 0.0625 99.0 103.6
108(4) 0.0625 99.0 104.9
104(4) 0.0625 99.0 106.5
104(4) 0.0625 99.1 108.5
110(4) 0.0625 99.1 111.1
112(4) 0.0625 99.1 114.2
117(4) 0.0625 99.1 118.0
115(4) 0.0625 99.1 122.4
120(4) 0.0625 99.1 127.4
130(5) 0.0400 99.1 133.0
134(5) 0.0400 99.2 138.8
136(5) 0.0400 99.2 144.8
152(5) 0.0400 99.2 150.4
152(5) 0.0400 99.2 155.4
157(5) 0.0400 99.2 159.4
159(5) 0.0400 99.2 162.2
158(5) 0.0400 99.2 163.3
167(5) 0.0400 99.3 162.9
162(5) 0.0400 99.3 160.8
163(5) 0.0400 99.3 157.3
147(5) 0.0400 99.3 152.5
141(5) 0.0400 99.3 146.8
141(5) 0.0400 99.3 140.7
136(5) 0.0400 99.4 134.5
125(4) 0.0625 99.4 128.5
123(4) 0.0625 99.4 123.2
124(4) 0.0625 99.4 118.6
118(4) 0.0625 99.4 115.1
110(4) 0.0625 99.4 112.7
114(4) 0.0625 99.5 111.4
111(4) 0.0625 99.5 111.4
111(4) 0.0625 99.5 112.6
119(4) 0.0625 99.5 114.9
118(4) 0.0625 99.5 118.5
119(4) 0.0625 99.6 123.1
124(4) 0.0625 99.6 128.7
141(5) 0.0400 99.6 135.2
148(5) 0.0400 99.6 142.2
146(5) 0.0400 99.6 149.4
156(5) 0.0400 99.7 156.7
167(5) 0.0400 99.7 163.5
169(5) 0.0400 99.7 169.6
175(5) 0.0400 99.7 174.5
168(5) 0.0400 99.7 178.1
182(5) 0.0400 99.8 180.1
180(5) 0.0400 99.8 180.5
173(5) 0.0400 99.8 179.1
172(5) 0.0400 99.8 176.2
170(5) 0.0400 99.9 171.8
168(5) 0.0400 99.9 166.3
159(5) 0.0400 99.9 160.1
151(5) 0.0400 99.9 153.3
150(5) 0.0400 99.9 146.4
136(5) 0.0400 100.0 139.8
135(5) 0.0400 100.0 133.7
129(5) 0.0400 100.0 128.3
129(5) 0.0400 100.0 124.0
122(4) 0.0625 100.1 120.8
118(4) 0.0625 100.1 118.8
133(5) 0.0400 100.1 118.3
121(4) 0.0625 100.1 119.1
122(4) 0.0625 100.2 121.3
127(5) 0.0400 100.2 125.0
131(5) 0.0400 100.2 130.1
136(5) 0.0400 100.2 136.8
146(5) 0.0400 100.3 144.7
154(5) 0.0400 100.3 154.0
168(5) 0.0400 100.3 164.2
176(5) 0.0400 100.4 175.1
181(5) 0.0400 100.4 186.4
191(6) 0.02778 100.4 197.5
195(6) 0.02778 100.4 208.0
211(6) 0.02778 100.5 217.6
235(6) 0.02778 100.5 225.7
227(6) 0.02778 100.5 232.1
230(6) 0.02778 100.6 236.4
239(6) 0.02778 100.6 238.6
236(6) 0.02778 100.6 238.6
236(6) 0.02778 100.6 236.5
236(6) 0.02778 100.7 232.6
218(6) 0.02778 100.7 227.0
211(6) 0.02778 100.7 220.2
205(6) 0.02778 100.8 212.6
207(6) 0.02778 100.8 204.4
196(6) 0.02778 100.8 196.2
179(5) 0.0400 100.9 188.4
182(5) 0.0400 100.9 181.2
180(5) 0.0400 100.9 175.0
162(5) 0.0400 101.0 169.9
161(5) 0.0400 101.0 166.0
166(5) 0.0400 101.0 163.1
159(5) 0.0400 101.1 161.2
152(5) 0.0400 101.1 160.0
159(5) 0.0400 101.1 159.4
159(5) 0.0400 101.2 159.0
160(5) 0.0400 101.2 158.6
156(5) 0.0400 101.2 158.0
158(5) 0.0400 101.3 157.4
164(5) 0.0400 101.3 156.4
154(5) 0.0400 101.3 155.1
150(5) 0.0400 101.4 153.6
153(5) 0.0400 101.4 151.9
154(5) 0.0400 101.4 150.0
151(5) 0.0400 101.5 148.0
149(5) 0.0400 101.5 145.9
144(5) 0.0400 101.6 143.8
140(5) 0.0400 101.6 141.7
137(5) 0.0400 101.6 139.6
141(5) 0.0400 101.7 137.5
139(5) 0.0400 101.7 135.4
135(5) 0.0400 101.7 133.4
135(5) 0.0400 101.8 131.4
129(5) 0.0400 101.8 129.5
135(5) 0.0400 101.9 127.6
126(5) 0.0400 101.9 125.9
131(5) 0.0400 101.9 124.4
122(4) 0.0625 102.0 123.0
118(4) 0.0625 102.0 121.9
118(4) 0.0625 102.1 121.0
121(4) 0.0625 102.1 120.5
120(4) 0.0625 102.1 120.2
117(4) 0.0625 102.2 120.2
122(5) 0.0400 102.2 120.5
117(4) 0.0625 102.3 121.0
123(5) 0.0400 102.3 121.6
123(5) 0.0400 102.3 122.3
126(5) 0.0400 102.4 122.9
129(5) 0.0400 102.4 123.2
121(4) 0.0625 102.5 123.4
128(5) 0.0400 102.5 123.3
135(5) 0.0400 102.6 122.8
123(5) 0.0400 102.6 122.1
123(5) 0.0400 102.6 121.0
121(4) 0.0625 102.7 119.7
115(4) 0.0625 102.7 118.3
120(4) 0.0625 102.8 116.9
118(4) 0.0625 102.8 115.6
117(4) 0.0625 102.9 114.7
115(4) 0.0625 102.9 114.0
116(4) 0.0625 103.0 113.8
111(4) 0.0625 103.0 114.1
113(4) 0.0625 103.0 114.9
116(4) 0.0625 103.1 116.3
115(4) 0.0625 103.1 118.6
120(4) 0.0625 103.2 121.7
128(5) 0.0400 103.2 125.7
131(5) 0.0400 103.3 130.8
136(5) 0.0400 103.3 137.0
138(5) 0.0400 103.4 144.5
143(5) 0.0400 103.4 153.3
157(5) 0.0400 103.5 163.3
175(5) 0.0400 103.5 174.6
175(5) 0.0400 103.6 186.8
197(6) 0.02778 103.6 200.0
206(6) 0.02778 103.7 213.6
226(6) 0.02778 103.7 227.2
242(6) 0.02778 103.8 240.5
246(6) 0.02778 103.8 252.8
261(7) 0.02041 103.9 263.7
270(7) 0.02041 103.9 272.7
270(7) 0.02041 104.0 279.6
274(7) 0.02041 104.0 284.0
289(7) 0.02041 104.1 285.9
284(7) 0.02041 104.1 285.4
305(11) 0.00826 104.2 282.5
292(7) 0.02041 104.2 277.6
280(7) 0.02041 104.3 271.1
268(7) 0.02041 104.3 263.3
247(7) 0.02041 104.4 254.7
239(6) 0.02778 104.4 245.7
230(6) 0.02778 104.5 236.7
226(6) 0.02778 104.5 227.9
215(6) 0.02778 104.6 219.6
213(6) 0.02778 104.6 212.0
202(6) 0.02778 104.7 205.4
200(6) 0.02778 104.7 199.7
199(6) 0.02778 104.8 195.0
191(6) 0.02778 104.8 191.5
192(6) 0.02778 104.9 189.2
177(6) 0.02778 104.9 188.2
176(6) 0.02778 105.0 188.3
187(6) 0.02778 105.0 189.7
193(6) 0.02778 105.1 192.2
192(6) 0.02778 105.1 195.4
204(6) 0.02778 105.2 199.8
208(6) 0.02778 105.3 204.8
214(6) 0.02778 105.3 210.1
211(6) 0.02778 105.4 215.4
220(6) 0.02778 105.4 220.2
221(6) 0.02778 105.5 224.3
225(6) 0.02778 105.5 227.3
234(6) 0.02778 105.6 228.9
234(6) 0.02778 105.6 228.9
228(6) 0.02778 105.7 227.1
226(6) 0.02778 105.8 223.5
226(6) 0.02778 105.8 218.2
214(6) 0.02778 105.9 211.5
206(6) 0.02778 105.9 203.5
187(6) 0.02778 106.0 194.7
174(6) 0.02778 106.0 185.3
176(6) 0.02778 106.1 175.8
170(5) 0.0400 106.1 166.5
158(5) 0.0400 106.2 157.8
146(5) 0.0400 106.3 149.9
141(5) 0.0400 106.3 143.0
138(5) 0.0400 106.4 137.3
134(5) 0.0400 106.4 132.9
122(5) 0.0400 106.5 129.8
117(5) 0.0400 106.5 127.9
127(5) 0.0400 106.6 127.3
133(5) 0.0400 106.7 127.9
127(5) 0.0400 106.7 129.7
129(5) 0.0400 106.8 132.5
133(5) 0.0400 106.8 136.2
138(5) 0.0400 106.9 140.8
148(5) 0.0400 106.9 146.3
159(5) 0.0400 107.0 152.3
166(5) 0.0400 107.1 158.9
166(5) 0.0400 107.1 165.9
179(6) 0.02778 107.2 173.2
175(6) 0.02778 107.2 180.8
187(6) 0.02778 107.3 188.5
194(6) 0.02778 107.4 196.1
207(6) 0.02778 107.4 203.7
211(6) 0.02778 107.5 211.2
218(6) 0.02778 107.5 218.3
222(6) 0.02778 107.6 225.1
231(6) 0.02778 107.6 231.5
242(6) 0.02778 107.7 237.4
247(7) 0.02041 107.8 242.9
245(7) 0.02041 107.8 247.8
248(7) 0.02041 107.9 252.1
240(6) 0.02778 107.9 255.9
258(7) 0.02041 108.0 259.1
261(7) 0.02041 108.1 261.7
260(7) 0.02041 108.1 263.7
267(7) 0.02041 108.2 265.0
264(7) 0.02041 108.2 265.6
271(7) 0.02041 108.3 265.5
266(7) 0.02041 108.4 264.6
266(7) 0.02041 108.4 262.9
259(7) 0.02041 108.5 260.3
262(7) 0.02041 108.5 256.9
263(7) 0.02041 108.6 252.6
249(7) 0.02041 108.7 247.5
246(7) 0.02041 108.7 241.7
241(6) 0.02778 108.8 235.3
231(6) 0.02778 108.8 228.5
234(6) 0.02778 108.9 221.4
219(6) 0.02778 109.0 214.0
206(6) 0.02778 109.0 206.7
198(6) 0.02778 109.1 199.6
192(6) 0.02778 109.1 192.7
194(6) 0.02778 109.2 186.2
186(6) 0.02778 109.3 180.2
176(6) 0.0 109.3 .
182(6) 0.0 109.4 .
181(6) 0.0 109.4 .
185(6) 0.0 109.5 .
185(6) 0.0 109.6 .
188(6) 0.0 109.6 .
189(6) 0.0 109.7 .
190(6) 0.0 109.7 .
201(6) 0.0 109.8 .
200(5) 0.0 109.9 .
208(6) 0.0 109.9 .
215(6) 0.0 110.0 .
228(6) 0.0 110.0 .
232(6) 0.0 110.1 .
228(6) 0.0 110.2 .
238(6) 0.0 110.2 .
228(6) 0.0 110.3 .
238(6) 0.0 110.3 .
238(6) 0.0 110.4 .
233(6) 0.0 110.5 .
227(6) 0.0 110.5 .
225(6) 0.0 110.6 .
214(6) 0.0 110.6 .
210(6) 0.0 110.7 .
197(6) 0.0 110.8 .
182(5) 0.0 110.8 .
184(5) 0.0 110.9 .
172(5) 0.0 110.9 .
162(5) 0.0 111.0 .
155(5) 0.0 111.1 .
150(5) 0.0 111.1 .
147(5) 0.0 111.2 .
137(5) 0.0 111.2 .
145(5) 0.0 111.3 .
140(5) 0.0400 111.3 122.3
135(5) 0.0400 111.4 122.6
137(5) 0.0400 111.5 123.0
138(5) 0.0400 111.5 123.4
130(5) 0.0400 111.6 123.9
132(5) 0.0400 111.6 124.5
140(5) 0.0400 111.7 125.1
134(5) 0.0400 111.8 125.9
131(5) 0.0400 111.8 126.8
141(5) 0.0400 111.9 127.7
136(5) 0.0400 111.9 128.7
134(5) 0.0400 112.0 129.7
142(5) 0.0400 112.0 130.8
140(5) 0.0400 112.1 131.8
143(5) 0.0400 112.2 132.8
144(5) 0.0400 112.2 133.7
138(5) 0.0400 112.3 134.4
138(5) 0.0400 112.3 135.0
139(5) 0.0400 112.4 135.5
145(5) 0.0400 112.4 135.7
140(5) 0.0400 112.5 135.7
139(5) 0.0400 112.5 135.5
135(5) 0.0400 112.6 135.1
134(5) 0.0400 112.7 134.4
133(5) 0.0400 112.7 133.6
131(5) 0.0400 112.8 132.6
130(5) 0.0400 112.8 131.4
125(4) 0.0625 112.9 130.2
132(5) 0.0400 112.9 128.9
127(5) 0.0400 113.0 127.5
125(4) 0.0625 113.0 126.2
123(4) 0.0625 113.1 124.9
117(4) 0.0625 113.2 123.7
117(4) 0.0625 113.2 122.5
121(4) 0.0625 113.3 121.5
116(4) 0.0625 113.3 120.6
113(4) 0.0625 113.4 119.8
111(4) 0.0625 113.4 119.2
111(4) 0.0625 113.5 118.7
121(4) 0.0625 113.5 118.4
119(4) 0.0625 113.6 118.2
124(4) 0.0625 113.6 118.2
124(4) 0.0625 113.7 118.3
113(4) 0.0625 113.7 118.6
117(4) 0.0625 113.8 119.0
124(4) 0.0625 113.9 119.5
119(4) 0.0625 113.9 120.2
114(4) 0.0625 114.0 121.0
122(4) 0.0625 114.0 121.9
121(4) 0.0625 114.1 123.0
126(5) 0.0400 114.1 124.1
125(4) 0.0625 114.2 125.2
133(5) 0.0400 114.2 126.5
131(5) 0.0400 114.3 127.7
133(5) 0.0400 114.3 129.0
131(5) 0.0400 114.4 130.2
133(5) 0.0400 114.4 131.3
141(5) 0.0400 114.5 132.4
137(5) 0.0400 114.5 133.3
139(5) 0.0400 114.6 134.1
141(5) 0.0400 114.6 134.8
136(5) 0.0400 114.7 135.2
135(5) 0.0400 114.7 135.5
132(5) 0.0400 114.8 135.6
139(5) 0.0400 114.8 135.4
137(5) 0.0400 114.9 135.1
136(5) 0.0400 114.9 134.7
138(5) 0.0400 115.0 134.1
128(5) 0.0400 115.0 133.4
130(5) 0.0400 115.1 132.7
130(5) 0.0400 115.1 131.9
121(4) 0.0625 115.2 131.1
122(4) 0.0625 115.2 130.4
130(5) 0.0400 115.2 129.7
131(5) 0.0400 115.3 129.2
127(5) 0.0400 115.3 128.7
133(5) 0.0400 115.4 128.3
133(5) 0.0400 115.4 128.1
128(4) 0.0625 115.5 128.3
125(4) 0.0625 115.5 128.4
122(4) 0.0625 115.6 128.6
118(4) 0.0625 115.6 129.0
120(4) 0.0625 115.7 129.5
126(4) 0.0625 115.7 130.0
129(4) 0.0625 115.7 130.7
123(4) 0.0625 115.8 131.5
125(4) 0.0625 115.8 132.4
128(4) 0.0625 115.9 133.4
134(5) 0.0400 115.9 134.5
134(5) 0.0400 116.0 135.8
136(5) 0.0400 116.0 137.3
135(5) 0.0400 116.1 138.9
136(5) 0.0400 116.1 140.9
137(5) 0.0400 116.1 143.1
145(5) 0.0400 116.2 145.7
143(5) 0.0400 116.2 148.5
159(5) 0.0400 116.3 151.7
159(5) 0.0400 116.3 155.2
150(5) 0.0400 116.4 159.1
157(5) 0.0400 116.4 163.2
159(5) 0.0400 116.4 167.6
168(5) 0.0400 116.5 172.1
177(5) 0.0400 116.5 176.6
184(5) 0.0400 116.6 181.2
189(5) 0.0400 116.6 185.6
185(5) 0.0400 116.6 189.7
182(5) 0.0400 116.7 193.5
205(6) 0.02778 116.7 196.8
192(5) 0.0400 116.8 199.5
200(6) 0.02778 116.8 201.5
210(6) 0.02778 116.8 202.8
205(6) 0.02778 116.9 203.3
201(6) 0.02778 116.9 203.0
205(6) 0.02778 117.0 201.9
204(6) 0.02778 117.0 200.1
203(6) 0.02778 117.0 197.5
198(6) 0.02778 117.1 194.2
187(5) 0.0400 117.1 190.5
186(5) 0.0400 117.2 186.2
175(5) 0.0400 117.2 181.7
169(5) 0.0400 117.2 177.0
170(5) 0.0400 117.3 172.1
163(5) 0.0400 117.3 167.4
158(5) 0.0400 117.3 162.8
149(5) 0.0400 117.4 158.4
149(5) 0.0400 117.4 154.4
155(5) 0.0400 117.5 150.8
147(5) 0.0400 117.5 147.6
144(5) 0.0400 117.5 144.9
141(5) 0.0400 117.6 142.7
142(5) 0.0400 117.6 141.0
150(5) 0.0400 117.6 139.9
148(5) 0.0400 117.7 139.1
149(5) 0.0400 117.7 138.9
143(5) 0.0400 117.7 139.1
140(5) 0.0400 117.8 139.6
136(5) 0.0400 117.8 140.5
137(5) 0.0400 117.9 141.6
146(5) 0.0400 117.9 143.0
149(5) 0.0400 117.9 144.5
144(5) 0.0400 118.0 146.1
147(5) 0.0400 118.0 147.8
156(5) 0.0400 118.0 149.6
153(5) 0.0400 118.1 151.3
146(5) 0.0400 118.1 153.1
156(5) 0.0400 118.1 154.5
154(5) 0.0400 118.2 156.2
159(5) 0.0400 118.2 157.8
156(5) 0.0400 118.2 159.4
160(5) 0.0400 118.3 160.9
166(5) 0.0400 118.3 162.4
161(5) 0.0400 118.3 163.9
160(5) 0.0400 118.4 165.4
172(5) 0.0400 118.4 167.0
171(5) 0.0400 118.5 168.7
156(5) 0.0400 118.5 170.5
171(5) 0.0400 118.5 172.5
174(5) 0.0400 118.6 174.6
178(5) 0.0400 118.6 176.9
181(5) 0.0400 118.6 179.5
181(5) 0.0400 118.7 182.2
186(5) 0.0400 118.7 185.0
190(5) 0.0400 118.7 187.9
191(5) 0.0400 118.8 190.9
193(5) 0.0400 118.8 193.8
201(6) 0.02778 118.8 196.7
199(6) 0.02778 118.9 199.5
197(6) 0.02778 118.9 202.0
204(6) 0.02778 118.9 204.3
207(6) 0.02778 119.0 206.2
217(6) 0.02778 119.0 207.8
209(6) 0.02778 119.0 208.9
214(6) 0.02778 119.1 209.5
209(6) 0.02778 119.1 209.7
214(6) 0.02778 119.1 209.3
214(6) 0.02778 119.2 208.5
208(6) 0.02778 119.2 207.2
209(6) 0.02778 119.2 205.4
207(6) 0.02778 119.3 203.3
203(5) 0.0400 119.3 200.9
200(5) 0.0400 119.4 198.2
198(5) 0.0400 119.4 195.4
193(5) 0.0400 119.4 192.4
193(5) 0.0400 119.5 189.4
186(5) 0.0400 119.5 186.4
176(5) 0.0400 119.5 183.6
180(5) 0.0400 119.6 180.8
182(5) 0.0400 119.6 178.3
171(5) 0.0400 119.6 176.0
175(5) 0.0400 119.7 174.0
175(5) 0.0400 119.7 172.2
175(5) 0.0400 119.8 170.7
168(5) 0.0400 119.8 169.5
172(5) 0.0400 119.8 168.5
166(5) 0.0400 119.9 167.8
170(5) 0.0400 119.9 167.3
170(5) 0.0400 119.9 167.0
168(5) 0.0400 120.0 166.9
171(5) 0.0400 120.0 166.9
170(5) 0.0400 120.1 167.1
171(5) 0.0400 120.1 167.3
169(5) 0.0400 120.1 167.6
165(5) 0.0400 120.2 167.9
168(5) 0.0400 120.2 168.2
175(5) 0.0400 120.3 168.5
168(5) 0.0400 120.3 168.8
165(5) 0.0400 120.3 169.1
169(5) 0.0400 120.4 169.3
169(5) 0.0400 120.4 169.4
170(5) 0.0400 120.5 169.4
174(5) 0.0400 120.5 169.3
180(5) 0.0400 120.6 169.1
172(5) 0.0400 120.6 168.7
167(5) 0.0400 120.7 168.1
165(5) 0.0400 120.7 167.5
164(5) 0.0400 120.7 166.7
167(5) 0.0400 120.8 165.8
169(5) 0.0400 120.8 164.7
164(5) 0.0400 120.9 163.5
161(5) 0.0400 120.9 162.1
158(5) 0.0400 121.0 160.7
157(5) 0.0400 121.0 159.2
154(5) 0.0400 121.1 157.5
153(5) 0.0400 121.1 155.8
154(5) 0.0400 121.2 154.0
149(5) 0.0400 121.2 152.3
146(5) 0.0400 121.3 150.5
143(5) 0.0400 121.3 148.8
138(4) 0.0625 121.4 147.2
141(5) 0.0400 121.4 145.7
138(4) 0.0625 121.5 144.3
139(5) 0.0400 121.5 143.0
142(5) 0.0400 121.6 142.0
143(5) 0.0400 121.6 141.1
144(5) 0.0400 121.7 140.4
138(4) 0.0625 121.8 139.9
139(5) 0.0400 121.8 139.7
137(4) 0.0625 121.9 139.6
136(4) 0.0625 121.9 139.8
140(5) 0.0400 122.0 140.3
140(5) 0.0400 122.0 141.1
142(5) 0.0400 122.1 142.0
145(5) 0.0400 122.2 143.2
148(5) 0.0400 122.2 144.6
150(5) 0.0400 122.3 146.2
149(5) 0.0400 122.3 148.0
148(5) 0.0400 122.4 150.0
150(5) 0.0400 122.5 152.1
155(5) 0.0400 122.5 154.4
163(5) 0.0400 122.6 156.7
165(5) 0.0400 122.7 159.2
167(5) 0.0400 122.7 161.7
166(5) 0.0400 122.8 164.2
168(5) 0.0400 122.9 166.8
169(5) 0.0400 123.0 169.3
176(5) 0.0400 123.0 171.8
178(5) 0.0400 123.1 174.1
178(5) 0.0400 123.2 176.4
185(5) 0.0400 123.2 178.5
189(5) 0.0400 123.3 180.5
189(5) 0.0400 123.4 182.2
186(5) 0.0400 123.5 183.8
190(5) 0.0400 123.5 185.1
200(5) 0.0400 123.6 186.2
199(5) 0.0400 123.7 187.0
190(5) 0.0400 123.8 187.6
187(5) 0.0400 123.9 188.0
192(5) 0.0400 124.0 188.1
192(5) 0.0400 124.0 188.0
193(5) 0.0400 124.1 187.6
197(5) 0.0400 124.2 187.1
196(5) 0.0400 124.3 186.4
195(5) 0.0400 124.4 185.6
189(5) 0.0400 124.5 184.7
183(5) 0.0400 124.6 183.7
180(4) 0.0625 124.7 182.6
180(5) 0.0400 124.8 181.6
181(5) 0.0400 124.8 180.6
176(5) 0.0400 124.9 179.6
174(5) 0.0400 125.0 178.7
172(5) 0.0400 125.1 177.9
174(5) 0.0400 125.2 177.2
180(5) 0.0400 125.3 176.7
172(5) 0.0400 125.4 176.3
169(5) 0.0400 125.5 176.0
172(5) 0.0400 125.6 175.9
169(5) 0.0400 125.7 175.9
174(5) 0.0400 125.9 176.1
182(5) 0.0400 126.0 176.4
179(5) 0.0400 126.1 176.9
173(5) 0.0400 126.2 177.3
174(5) 0.0400 126.3 177.9
179(5) 0.0400 126.4 178.5
172(5) 0.0400 126.5 179.1
169(5) 0.0400 126.6 179.7
171(5) 0.0400 126.8 180.3
179(5) 0.0400 126.9 180.8
184(5) 0.0400 127.0 181.2
187(5) 0.0400 127.1 181.6
183(5) 0.0400 127.2 181.8
178(5) 0.0400 127.4 181.9
181(5) 0.0400 127.5 181.9
178(5) 0.0400 127.6 181.8
181(5) 0.0400 127.7 181.5
188(5) 0.0400 127.9 181.0
181(5) 0.0400 128.0 180.5
179(5) 0.0400 128.1 179.8
178(5) 0.0400 128.3 179.0
179(5) 0.0400 128.4 178.1
179(5) 0.0400 128.5 177.1
179(5) 0.0400 128.7 176.0
176(5) 0.0400 128.8 174.8
171(5) 0.0400 129.0 173.5
170(5) 0.0400 129.1 172.3
169(5) 0.0400 129.3 171.1
171(5) 0.0400 129.4 169.8
168(5) 0.0400 129.6 168.6
164(5) 0.0400 129.7 167.4
164(5) 0.0400 129.9 166.2
164(5) 0.0400 130.0 165.1
160(5) 0.0400 130.2 164.0
167(5) 0.0400 130.3 163.0
164(5) 0.0400 130.5 162.0
160(5) 0.0400 130.7 161.0
156(5) 0.0400 130.8 160.2
157(5) 0.0400 131.0 159.3
159(5) 0.0400 131.1 158.6
161(5) 0.0400 131.3 157.9
159(5) 0.0400 131.5 157.2
157(5) 0.0400 131.7 156.6
158(5) 0.0400 131.8 156.0
155(5) 0.0400 132.0 155.5
152(5) 0.0400 132.2 155.0
150(5) 0.0400 132.4 154.5
154(5) 0.0400 132.5 154.0
153(5) 0.0400 132.7 153.5
149(5) 0.0400 132.9 153.1
150(5) 0.0400 133.1 152.7
152(5) 0.0400 133.3 152.2
153(5) 0.0400 133.5 151.8
150(5) 0.0400 133.7 151.4
150(5) 0.0400 133.8 151.0
149(5) 0.0400 134.0 150.6
148(4) 0.0625 134.2 150.2
151(5) 0.0400 134.4 149.8
150(5) 0.0400 134.6 149.4
150(5) 0.0400 134.8 149.0
148(5) 0.0400 135.0 148.7
154(5) 0.0400 135.2 148.3
155(5) 0.0400 135.5 148.0
147(4) 0.0625 135.7 147.7
144(4) 0.0625 135.9 147.4
146(4) 0.0625 136.1 147.1
152(5) 0.0400 136.3 146.9
152(5) 0.0400 136.5 146.7
148(5) 0.0400 136.7 146.6
148(4) 0.0625 137.0 146.4
151(5) 0.0400 137.2 146.4
148(4) 0.0625 137.4 146.3
142(4) 0.0625 137.6 146.3
142(4) 0.0625 137.9 146.3
149(5) 0.0400 138.1 146.4
152(5) 0.0400 138.3 146.5
148(5) 0.0400 138.6 146.7
148(4) 0.0625 138.8 146.9
146(4) 0.0625 139.0 147.1
147(4) 0.0625 139.3 147.4
148(5) 0.0400 139.5 147.7
152(5) 0.0400 139.8 148.0
152(5) 0.0400 140.0 148.4
148(4) 0.0625 140.2 148.8
144(4) 0.0625 140.5 149.2
144(4) 0.0625 140.7 149.7
149(5) 0.0400 141.0 150.2
149(5) 0.0400 141.2 150.7
156(5) 0.0400 141.5 151.2
150(5) 0.0400 141.8 151.7
152(5) 0.0400 142.0 152.3
143(4) 0.0625 142.3 152.9
154(5) 0.0400 142.5 153.4
159(5) 0.0400 142.8 154.0
151(5) 0.0400 143.1 154.6
152(5) 0.0400 143.3 155.2
151(5) 0.0400 143.6 155.8
157(5) 0.0400 143.9 156.4
159(5) 0.0400 144.2 157.0
159(5) 0.0400 144.4 157.6
160(5) 0.0400 144.7 158.2
161(5) 0.0400 145.0 158.8
162(5) 0.0400 145.3 159.4
163(5) 0.0400 145.5 160.0
160(5) 0.0400 145.8 160.5
158(5) 0.0400 146.1 161.1
160(5) 0.0400 146.4 161.6
162(5) 0.0400 146.7 162.2
161(5) 0.0400 147.0 162.8
166(5) 0.0400 147.3 163.3
164(5) 0.0400 147.6 163.8
166(5) 0.0400 147.8 164.3
172(5) 0.0400 148.1 164.9
165(5) 0.0400 148.4 165.4
164(5) 0.0400 148.7 165.9
163(5) 0.0400 149.0 166.3
171(5) 0.0400 149.3 166.8
163(5) 0.0400 149.6 167.3
162(5) 0.0400 149.9 167.8
169(5) 0.0400 150.2 168.2
171(5) 0.0400 150.6 168.7
174(5) 0.0400 150.9 169.1
165(5) 0.0400 151.2 169.6
168(5) 0.0400 151.5 170.0
174(5) 0.0400 151.8 170.4
168(5) 0.0400 152.1 170.8
176(5) 0.0400 152.4 171.2
178(5) 0.0400 152.7 171.6
172(5) . . .
172(5) . . .
170(5) . . .
171(5) . . .
170(5) . . .
180(5) . . .
177(5) . . .
180(5) . . .
175(5) . . .
176(5) . . .
174(5) . . .
172(5) . . .
173(5) . . .
177(5) . . .
176(5) . . .
173(5) . . .
175(5) . . .
175(5) . . .
177(5) . . .
181(5) . . .
176(5) . . .
180(5) . . .
183(5) . . .
181(5) . . .
184(5) . . .
183(5) . . .
181(5) . . .
186(5) . . .
188(5) . . .
196(5) . . .
194(5) . . .
187(5) . . .
193(5) . . .
198(5) . . .
191(5) . . .
195(5) . . .
200(5) . . .
196(5) . . .
198(5) . . .
198(5) . . .
205(5) . . .
206(5) . . .
204(5) . . .
207(5) . . .
215(6) . . .
217(6) . . .
225(6) . . .
233(6) . . .
234(6) . . .
236(6) . . .
236(6) . . .
243(6) . . .
244(6) . . .
242(6) . . .
243(6) . . .
256(6) . . .
264(6) . . .
257(6) . . .
258(6) . . .
259(6) . . .
265(9) . . .
270(9) . . .
267(9) . . .
288(9) . . .
286(9) . . .
280(9) . . .
294(9) . . .
296(9) . . .
311(9) . . .
307(9) . . .
315(9) . . .
318(9) . . .
330(10) . . .
337(10) . . .
348(10) . . .
337(10) . . .
347(10) . . .
354(10) . . .
348(10) . . .
359(10) . . .
355(10) . . .
351(10) . . .
368(10) . . .
357(10) . . .
355(10) . . .
378(10) . . .
367(10) . . .
382(10) . . .
367(10) . . .
373(10) . . .
369(10) . . .
389(10) . . .
378(10) . . .
386(10) . . .
394(11) . . .
397(11) . . .
391(10) . . .
373(10) . . .
389(10) . . .
383(10) . . .
393(11) . . .
383(10) . . .
384(10) . . .
373(10) . . .
367(10) . . .
362(10) . . .
371(10) . . .
380(10) . . .
398(11) . . .
371(10) . . .
376(10) . . .
372(10) . . .
371(10) . . .
375(10) . . .
378(10) . . .
374(10) . . .
360(10) . . .
372(10) . . .
369(10) . . .
361(10) . . .
355(10) . . .
365(10) . . .
353(10) . . .
342(10) . . .
356(10) . . .
341(10) . . .
346(10) . . .
357(10) . . .
335(10) . . .
341(10) . . .
342(10) . . .
331(10) . . .
333(10) . . .
338(10) . . .
317(9) . . .
316(9) . . .
323(10) . . .
313(9) . . .
310(9) . . .
317(9) . . .
320(10) . . .
323(10) . . .
318(10) . . .
310(9) . . .
321(10) . . .
315(9) . . .
312(9) . . .
315(9) . . .
311(9) . . .
316(9) . . .
293(9) . . .
300(9) . . .
299(9) . . .
298(9) . . .
301(9) . . .
282(9) . . .
291(9) . . .
285(9) . . .
288(9) . . .
286(9) . . .
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_observed_status
_refln_F_squared_meas
_refln_F_squared_calc
_refln_phase_calc
_refln_d_spacing
_gsas_i100_meas
1 0 1 o 0.202 0.087 0.00 4.89413 1.73
1 1 0 o 0.438 0.323 180.00 4.27479 2.88
0 0 2 o 0.132 0.093 0.00 4.26624 0.43
1 1 1 o 0.658 0.635 180.00 3.82196 6.93
0 2 0 o 5.075 5.066 0.00 3.05942 8.67
1 1 2 o 4.768 5.281 180.00 3.01971 31.76
2 0 0 o 2.209 1.796 0.00 2.98734 3.60
0 2 1 o 0.175 0.378 0.00 2.87988 0.53
1 2 0 o 2.450 2.674 180.00 2.72316 6.69
2 1 0 o 7.906 8.842 180.00 2.68449 21.01
1 2 1 o 5.145 5.175 180.00 2.59424 25.61
1 0 3 o 24.050 24.675 0.00 2.56804 58.72
2 1 1 o 7.354 7.470 0.00 2.56074 35.72
0 2 2 o 26.870 26.716 180.00 2.48621 61.69
2 0 2 o 17.185 17.072 180.00 2.44707 38.29
1 1 3 o 5.310 5.589 0.00 2.36794 22.24
1 2 2 o 7.098 7.257 180.00 2.29540 28.04
2 1 2 o 2.164 2.039 180.00 2.27210 8.39
2 2 0 o 57.817 55.596 0.00 2.13740 100.00
0 0 4 o 57.254 55.730 0.00 2.13312 49.33
0 2 3 o 7.778 6.242 0.00 2.08307 12.83
2 2 1 o 3.966 3.443 180.00 2.07334 12.97
1 2 3 o 3.882 4.004 180.00 1.96695 11.53
2 1 3 o 2.985 3.124 180.00 1.95223 8.74
3 0 1 o 5.429 5.697 180.00 1.93943 7.86
1 3 0 o 5.634 5.816 180.00 1.93024 8.08
2 2 2 o 2.208 1.912 0.00 1.91098 6.22
1 1 4 o 1.219 0.918 180.00 1.90868 3.43
3 1 0 o 0.276 0.169 0.00 1.89378 0.38
1 3 1 o 12.871 12.559 180.00 1.88266 35.31
3 1 1 o 2.094 2.679 180.00 1.84879 5.56
1 3 2 o 9.785 9.546 180.00 1.75861 23.78
0 2 4 o 30.607 29.244 0.00 1.74979 36.86
2 0 4 o 20.501 19.775 0.00 1.73598 24.35
3 1 2 o 34.975 34.862 180.00 1.73091 82.64
2 2 3 o 1.229 0.365 180.00 1.70868 2.84
2 3 0 o 0.000 0.053 0.00 1.68445 0.00
1 2 4 o 0.000 0.191 0.00 1.67926 0.00
2 1 4 o 0.748 0.786 180.00 1.67007 1.66
3 2 0 o 7.528 7.858 0.00 1.66908 8.35
2 3 1 o 0.702 0.924 0.00 1.65256 1.53
1 0 5 o 7.446 7.763 0.00 1.64088 8.02
3 2 1 o 0.223 0.246 180.00 1.63803 0.48
3 0 3 o 0.389 0.649 180.00 1.63138 0.41
1 3 3 o 5.969 6.500 0.00 1.59715 12.28
1 1 5 o 0.000 0.000 180.00 1.58488 0.00
3 1 3 o 5.517 5.519 180.00 1.57631 11.10
2 3 2 o 5.392 5.430 0.00 1.56675 10.73
3 2 2 o 0.000 0.056 180.00 1.55436 0.00
0 4 0 o 26.912 27.855 0.00 1.52971 12.87
2 2 4 o 23.385 22.983 0.00 1.50985 43.77
0 4 1 o 3.506 3.394 180.00 1.50570 3.27
4 0 0 o 15.781 14.367 0.00 1.49367 7.26
0 2 5 o 5.030 4.735 0.00 1.49033 4.61
1 4 0 o 27.641 27.570 0.00 1.48191 25.09
1 4 1 o 0.436 0.002 180.00 1.46005 0.77
4 1 0 o 14.616 13.847 0.00 1.45106 12.82
2 3 3 o 11.478 11.443 180.00 1.44934 20.10
1 2 5 o 18.417 18.282 180.00 1.44603 32.14
2 1 5 o 10.388 10.173 0.00 1.44015 18.01
0 4 2 o 0.674 0.659 0.00 1.43994 0.58
3 2 3 o 10.008 9.718 0.00 1.43951 17.34
3 1 4 o 2.266 1.581 0.00 1.41619 3.83
4 0 2 o 5.113 4.685 0.00 1.40976 4.28
3 3 1 o 0.373 0.337 180.00 1.40547 0.62
1 4 2 o 2.429 2.580 0.00 1.39986 4.03
4 1 2 o 8.741 8.232 0.00 1.37377 14.07
2 4 0 o 3.219 3.088 0.00 1.36158 2.56
3 3 2 o 3.347 3.402 180.00 1.35154 5.25
1 1 6 o 7.295 7.282 180.00 1.34937 11.42
0 4 3 o 9.431 9.377 180.00 1.34721 7.37
2 4 1 o 0.485 0.507 180.00 1.34457 0.76
4 2 0 o 1.103 1.233 0.00 1.34224 0.86
2 2 5 o 8.776 8.876 180.00 1.33359 13.50
4 2 1 o 4.770 4.061 180.00 1.32594 7.28
2 3 4 o 1.101 1.110 180.00 1.32197 1.67
3 2 4 o 2.156 2.425 0.00 1.31450 3.25
1 4 3 o 2.865 3.265 0.00 1.31422 4.31
2 4 2 o 0.151 0.182 180.00 1.29712 0.22
3 0 5 o 14.974 14.908 180.00 1.29585 11.04
4 1 3 o 6.707 7.019 180.00 1.29256 9.85
0 2 6 o 0.160 0.221 180.00 1.28958 0.12
2 0 6 o 0.313 0.255 0.00 1.28402 0.23
4 2 2 o 0.187 0.191 0.00 1.28037 0.27
1 3 5 o 15.583 15.544 180.00 1.27850 22.54
3 3 3 o 9.550 8.834 0.00 1.27399 13.74
3 1 5 o 12.220 12.521 180.00 1.26773 17.46
1 2 6 o 0.155 0.104 0.00 1.26055 0.22
2 1 6 o 2.031 2.549 0.00 1.25665 2.87
0 4 4 o 15.612 15.015 0.00 1.24310 10.85
2 4 3 o 22.206 21.137 0.00 1.22810 30.36
4 0 4 o 5.901 6.084 0.00 1.22353 4.01
1 4 4 o 4.107 3.812 0.00 1.21704 5.55
4 2 3 o 8.024 8.228 0.00 1.21386 10.80
3 4 0 o 0.005 0.005 180.00 1.21315 0.00
4 3 0 o 6.007 6.187 180.00 1.20508 4.00
3 4 1 o 0.995 1.169 180.00 1.20107 1.32
4 1 4 o 0.228 0.271 0.00 1.19978 0.30
1 5 0 o 0.190 0.227 180.00 1.19888 0.13
2 3 5 o 0.052 0.062 180.00 1.19881 0.07
1 0 7 o 12.175 12.705 0.00 1.19432 8.02
4 3 1 o 4.623 4.577 0.00 1.19324 6.09
3 2 5 o 0.474 0.469 0.00 1.19323 0.62
1 5 1 o 16.054 16.400 180.00 1.18721 21.00
3 3 4 o 0.741 0.757 0.00 1.18488 0.97
2 2 6 o 5.253 5.127 180.00 1.18397 6.85
5 0 1 o 1.629 1.528 0.00 1.18339 1.06
5 1 0 o 13.179 12.662 0.00 1.17278 8.49
1 1 7 o 3.781 3.745 0.00 1.17220 4.87
3 4 2 o 14.656 14.468 180.00 1.16689 18.76
5 1 1 o 1.456 1.367 0.00 1.16186 1.85
4 3 2 o 2.553 2.744 180.00 1.15970 3.24
1 5 2 o 0.391 0.446 180.00 1.15417 0.49
2 4 4 o 7.946 8.221 0.00 1.14770 9.97
1 3 6 o 2.929 2.823 180.00 1.14491 3.66
0 4 5 o 15.955 16.915 180.00 1.13906 9.92
3 1 6 o 20.016 20.054 180.00 1.13716 24.84
4 2 4 o 4.783 4.570 0.00 1.13605 5.93
2 5 0 o 2.696 2.629 180.00 1.13243 1.67
0 2 7 o 2.911 2.847 0.00 1.13236 1.80
5 1 2 o 24.288 24.700 180.00 1.13083 29.95
2 5 1 o 1.409 1.513 0.00 1.12259 1.72
1 4 5 o 0.244 0.528 0.00 1.11891 0.30
3 4 3 o 0.000 0.015 180.00 1.11588 0.00
5 2 0 o 0.109 0.186 0.00 1.11305 0.07
1 2 7 o 0.490 0.691 180.00 1.11256 0.59
2 1 7 o 3.440 3.751 180.00 1.10987 4.16
4 3 3 o 2.187 2.358 0.00 1.10959 2.64
4 1 5 o 0.280 0.268 0.00 1.10545 0.34
1 5 3 o 16.987 16.078 0.00 1.10474 20.42
5 2 1 o 0.833 0.755 0.00 1.10370 1.00
5 0 3 o 2.296 1.125 180.00 1.10166 1.38
2 5 2 o 2.699 2.409 0.00 1.09453 3.21
3 3 5 o 0.459 0.361 0.00 1.09376 0.55
2 3 6 o 0.470 0.240 0.00 1.08662 0.56
5 1 3 o 11.708 11.278 0.00 1.08422 13.81
3 2 6 o 4.156 3.947 180.00 1.08246 4.89
5 2 2 o 0.000 0.047 180.00 1.07700 0.00
4 4 0 o 5.445 6.219 0.00 1.06870 3.17
0 0 8 o 7.732 8.202 0.00 1.06656 2.24
2 4 5 o 1.447 1.493 0.00 1.06431 1.68
4 4 1 o 16.562 16.629 180.00 1.06041 19.13
2 2 7 o 0.002 0.002 180.00 1.05885 0.00
4 2 5 o 2.619 2.512 180.00 1.05500 3.01
3 4 4 o 3.759 3.611 0.00 1.05454 4.32
2 5 3 o 2.815 2.644 0.00 1.05210 3.23
4 3 4 o 0.312 0.251 180.00 1.04922 0.36
1 5 4 o 2.201 2.371 180.00 1.04512 2.51
3 5 0 o 18.834 19.931 180.00 1.04265 10.72
0 4 6 o 1.122 1.160 180.00 1.04154 0.64
3 0 7 o 0.019 0.018 0.00 1.03966 0.01
4 4 2 o 3.938 3.984 0.00 1.03667 4.46
5 2 3 o 1.189 1.209 180.00 1.03651 1.35
3 5 1 o 2.381 2.587 180.00 1.03496 2.70
1 1 8 o 1.985 2.168 180.00 1.03484 2.25
5 3 0 o 3.722 4.024 180.00 1.03102 2.10
1 3 7 o 6.708 7.162 0.00 1.03063 7.57
4 0 6 o 0.201 0.214 0.00 1.02994 0.11
5 1 4 o 5.958 6.338 0.00 1.02770 6.71
1 4 6 o 9.400 9.765 180.00 1.02606 10.58
3 1 7 o 1.940 1.977 180.00 1.02497 2.18
5 3 1 o 1.427 1.405 180.00 1.02358 1.60
0 6 0 o 4.448 4.788 0.00 1.01981 1.25
4 1 6 o 3.081 3.014 180.00 1.01565 3.44
3 5 2 o 21.985 20.735 180.00 1.01284 24.52
0 6 1 o 1.077 0.992 0.00 1.01260 0.60
0 2 8 o 81.950 76.297 0.00 1.00712 45.54
3 3 6 o 26.182 25.581 180.00 1.00657 29.09
1 6 0 o 5.285 5.404 180.00 1.00527 2.93
2 0 8 o 58.241 59.394 0.00 1.00446 32.31
5 3 2 o 47.100 46.476 180.00 1.00217 52.20
4 4 3 o 7.263 7.012 0.00 1.00041 8.04
2 5 4 o 2.541 2.430 180.00 1.00022 2.81
1 6 1 o 0.132 0.108 0.00 0.99836 0.15
6 0 0 o 14.997 14.053 0.00 0.99578 4.14
1 2 8 o 7.506 7.704 0.00 0.99311 8.28
0 6 2 o 8.940 9.029 0.00 0.99186 4.93
2 1 8 o 2.203 2.201 0.00 0.99120 2.43
3 4 5 o 2.619 2.555 180.00 0.98876 2.88
2 3 7 o 8.059 7.866 180.00 0.98750 8.86
5 2 4 o 0.200 0.198 0.00 0.98679 0.22
4 3 5 o 15.089 15.360 0.00 0.98438 16.57
3 2 7 o 5.312 5.407 0.00 0.98437 5.83
2 4 6 o 1.392 1.419 0.00 0.98348 1.53
6 1 0 o 7.462 7.594 180.00 0.98285 4.10
1 5 5 o 16.180 16.074 180.00 0.98099 17.75
3 5 3 o 2.186 2.179 0.00 0.97895 2.40
5 0 5 o 1.398 1.398 0.00 0.97883 0.77
1 6 2 o 16.857 17.001 180.00 0.97847 18.47
6 1 1 o 0.000 0.000 0.00 0.97640 0.00
4 2 6 o 4.254 3.941 0.00 0.97611 4.66
6 0 2 o 2.493 2.731 0.00 0.96972 1.36
5 3 3 o 2.658 2.831 180.00 0.96930 2.90
5 1 5 o 11.228 11.120 0.00 0.96654 12.26
2 6 0 o 0.253 0.243 0.00 0.96512 0.14
0 6 3 o 14.102 13.939 0.00 0.95996 7.68
2 6 1 o 8.772 8.538 180.00 0.95900 9.56
6 1 2 o 10.956 10.536 180.00 0.95776 11.94
4 4 4 o 3.738 3.542 0.00 0.95549 4.07
2 2 8 o 3.396 3.309 0.00 0.95434 3.70
0 4 7 o 3.735 3.634 180.00 0.95329 2.03
1 6 3 o 0.443 0.582 0.00 0.94781 0.48
6 2 0 o 2.027 2.901 0.00 0.94689 1.10
4 5 0 o 0.035 0.051 180.00 0.94662 0.02
2 5 5 o 5.850 6.860 0.00 0.94357 6.36
5 4 0 o 0.335 0.357 0.00 0.94168 0.18
1 4 7 o 1.377 1.453 0.00 0.94138 1.50
2 6 2 o 1.957 2.063 0.00 0.94133 2.13
6 2 1 o 2.362 2.480 180.00 0.94111 2.57
4 5 1 o 1.020 1.070 180.00 0.94085 1.11
3 5 4 o 3.039 3.104 180.00 0.93674 3.31
1 0 9 o 1.893 1.949 180.00 0.93634 1.03
5 4 1 o 0.191 0.199 0.00 0.93600 0.21
1 3 8 o 0.239 0.267 180.00 0.93353 0.26
4 1 7 o 4.624 5.136 180.00 0.93333 5.03
5 2 5 o 0.595 0.651 0.00 0.93227 0.65
3 1 8 o 4.441 4.715 0.00 0.92931 4.84
6 1 3 o 1.539 1.616 0.00 0.92895 1.68
5 3 4 o 0.290 0.299 0.00 0.92828 0.32
3 3 7 o 5.436 4.872 0.00 0.92626 5.93
1 1 9 o 1.545 1.391 180.00 0.92556 1.68
6 2 2 o 0.104 0.119 0.00 0.92439 0.11
4 5 2 o 0.018 0.022 0.00 0.92415 0.02
3 4 6 o 0.604 0.871 180.00 0.92294 0.66
0 6 4 o 1.750 2.009 0.00 0.92007 0.96
5 4 2 o 0.179 0.205 180.00 0.91955 0.20
4 3 6 o 1.299 1.484 0.00 0.91937 1.42
1 5 6 o 4.709 4.790 180.00 0.91661 5.15
2 6 3 o 1.406 0.755 180.00 0.91393 1.54
1 6 4 o 1.016 0.775 0.00 0.90935 1.12
2 4 7 o 12.657 12.116 0.00 0.90817 13.90
3 6 0 o 20.919 20.624 0.00 0.90772 11.49
4 4 5 o 20.719 21.181 180.00 0.90574 22.79
0 2 9 o 0.022 0.022 180.00 0.90557 0.01
5 1 6 o 39.190 39.557 180.00 0.90479 43.14
3 2 8 o 0.035 0.032 0.00 0.89874 0.04
6 2 3 o 6.082 5.607 0.00 0.89841 6.73
4 5 3 o 11.678 10.856 180.00 0.89818 12.92
1 2 9 o 0.736 0.717 180.00 0.89535 0.82
6 3 0 o 14.995 14.567 0.00 0.89483 8.32
5 4 3 o 0.018 0.018 180.00 0.89396 0.02
2 1 9 o 6.003 5.857 0.00 0.89394 6.67
6 1 4 o 0.032 0.033 0.00 0.89265 0.04
6 3 1 o 1.411 1.568 180.00 0.88995 1.57
3 5 5 o 2.111 2.367 180.00 0.88973 2.36
3 6 2 o 0.152 0.179 180.00 0.88785 0.17
2 5 6 o 2.433 2.592 0.00 0.88587 2.73
5 3 5 o 6.217 6.078 180.00 0.88247 7.00
2 6 4 o 0.788 1.075 0.00 0.87931 0.89
5 2 6 o 0.040 0.040 180.00 0.87650 0.05
6 3 2 o 0.055 0.054 180.00 0.87577 0.06
0 6 5 o 11.483 10.906 0.00 0.87540 6.53
0 4 8 o 6.527 5.754 0.00 0.87490 3.72
4 0 8 o 1.690 1.112 0.00 0.86799 0.97
2 2 9 o 0.831 0.891 180.00 0.86663 0.96
1 6 5 o 0.826 0.890 0.00 0.86615 0.96
1 4 8 o 2.901 3.066 180.00 0.86567 3.36
6 2 4 o 4.721 4.941 0.00 0.86545 5.47
4 5 4 o 0.152 0.158 180.00 0.86525 0.18
1 7 0 o 9.309 9.513 180.00 0.86491 5.40
3 6 3 o 0.074 0.075 180.00 0.86475 0.09
5 4 4 o 0.232 0.232 0.00 0.86147 0.27
1 7 1 o 10.285 10.368 180.00 0.86050 12.04
3 4 7 o 0.085 0.086 0.00 0.85986 0.10
4 1 8 o 9.454 9.423 180.00 0.85939 11.10
4 3 7 o 0.530 0.493 0.00 0.85697 0.63
3 0 9 o 1.682 1.634 180.00 0.85601 1.00
5 5 0 o 7.038 7.126 0.00 0.85496 4.18
1 5 7 o 14.148 14.391 0.00 0.85473 16.81
4 4 6 o 1.413 1.445 0.00 0.85434 1.68
3 3 8 o 3.234 3.318 180.00 0.85386 3.85
6 3 3 o 3.816 3.920 180.00 0.85358 4.55
5 0 7 o 1.536 1.579 180.00 0.85330 0.92
0 0 10 o 36.405 37.427 180.00 0.85325 10.86
6 1 5 o 0.354 0.361 0.00 0.85169 0.42
1 3 9 o 9.214 9.263 180.00 0.85095 11.07
5 5 1 o 0.125 0.125 180.00 0.85070 0.15
7 0 1 o 12.187 11.819 0.00 0.84929 7.35
3 1 9 o 0.159 0.154 180.00 0.84776 0.19
1 7 2 o 3.178 3.081 180.00 0.84767 3.85
7 1 0 o 0.181 0.169 180.00 0.84534 0.11
5 1 7 o 4.895 4.529 0.00 0.84513 5.99
4 6 0 o 1.993 2.088 0.00 0.84223 1.23
7 1 1 o 2.142 2.250 180.00 0.84122 2.66
3 5 6 o 0.358 0.373 180.00 0.84086 0.44
2 6 5 o 20.629 21.030 180.00 0.84007 25.70
2 7 0 o 7.677 7.719 180.00 0.83894 4.80
2 4 8 o 15.086 15.241 0.00 0.83963 18.83
5 5 2 o 0.170 0.172 0.00 0.83829 0.21
4 6 1 o 10.686 10.798 180.00 0.83815 13.42
1 1 10 o 6.672 6.767 180.00 0.83674 8.42
3 6 4 o 6.321 6.350 0.00 0.83524 8.03
4 2 8 o 9.237 9.289 0.00 0.83504 11.75
2 7 1 o 1.927 1.940 180.00 0.83492 2.45
5 3 6 o 8.887 8.971 180.00 0.83472 11.32
6 4 0 o 4.243 4.298 0.00 0.83454 2.70
6 4 1 o 10.526 10.575 180.00 0.83058 13.67
2 5 7 o 0.894 0.897 0.00 0.82964 1.17
7 1 2 o 19.426 19.455 180.00 0.82922 25.40
0 6 6 o 3.197 3.190 0.00 0.82874 2.10
6 2 5 o 1.188 1.173 180.00 0.82797 1.56
4 5 5 o 9.857 9.701 180.00 0.82779 12.99
1 7 3 o 16.091 15.764 0.00 0.82749 21.23
4 6 2 o 3.740 3.616 0.00 0.82628 4.97
2 3 9 o 2.584 2.497 0.00 0.82619 3.43
1 6 6 o 0.424 0.242 0.00 0.82088 0.58
2 0 10 o 3.322 2.006 0.00 0.82044 2.29
6 4 2 o 2.739 2.131 0.00 0.81902 3.81
5 5 3 o 0.367 0.302 0.00 0.81877 0.51
7 2 1 o 3.585 3.270 0.00 0.81834 5.00
7 0 3 o 1.269 1.415 180.00 0.81751 0.89
6 0 6 o 0.245 0.274 0.00 0.81569 0.17
1 2 10 o 0.969 0.917 0.00 0.81422 1.39
2 1 10 o 5.061 4.963 0.00 0.81316 7.34
7 1 3 o 2.708 3.306 180.00 0.81031 4.03
6 1 6 o 0.910 0.967 0.00 0.80854 1.38
4 6 3 o 22.620 23.155 0.00 0.80756 34.52
7 2 2 o 0.401 0.408 180.00 0.80728 0.61
0 4 9 o 0.012 0.011 180.00 0.80584 0.01
2 7 3 o 0.582 0.565 180.00 0.80467 0.92
4 4 7 o 9.225 9.174 0.00 0.80358 14.69
1 7 4 o 5.058 5.012 180.00 0.80153 8.25
3 6 5 o 0.243 0.241 180.00 0.80140 0.40
3 4 8 o 16.188 15.963 0.00 0.80101 26.58
6 4 3 o 4.436 4.368 0.00 0.80078 7.31
3 7 0 o 0.149 0.147 180.00 0.80042 0.12
4 3 8 o 2.748 2.691 0.00 0.79868 4.65
1 4 9 o 0.615 0.602 180.00 0.79861 1.04
2 6 6 o 5.125 5.021 0.00 0.79858 8.69
3 7 1 o 3.433 3.507 180.00 0.79692 5.96
1 5 8 o 7.353 7.528 180.00 0.79686 12.79
4 1 9 o 2.559 2.456 0.00 0.79367 4.69
5 5 4 o 0.190 0.181 180.00 0.79359 0.35
6 3 5 o 8.194 7.829 180.00 0.79249 15.34
2 2 10 o 7.635 7.303 180.00 0.79244 14.30
3 5 7 o 2.304 2.211 0.00 0.79233 4.32
7 2 3 o 12.343 12.620 180.00 0.78980 24.38
3 3 9 o 1.489 1.519 180.00 0.78931 2.97
5 1 8 o 1.560 1.589 0.00 0.78906 3.13
6 2 6 o 1.570 1.593 0.00 0.78816 3.22
4 5 6 o 0.000 0.000 180.00 0.78800 0.00
7 3 0 o 3.540 3.545 0.00 0.78736 3.70
5 3 7 o 0.927 0.923 180.00 0.78719 1.95
3 7 2 o 2.096 2.053 0.00 0.78669 4.46
7 1 4 o 0.073 0.071 0.00 0.78588 0.16
5 4 6 o 0.268 0.260 180.00 0.78515 0.60
7 3 1 o 0.599 0.600 180.00 0.78403 1.38
4 6 4 o 1.971 1.978 0.00 0.78337 4.63
0 6 7 o 5.673 5.606 0.00 0.78216 6.95
|
1101017.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101017.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101017
loop_
_publ_author_name
'Raj Pal Sharma'
'Rajni Sharma'
'Ritu Bala'
'Miguel Quir\'os'
'Juan M. Salas'
_journal_name_full 'Journal of Coordination Chemistry'
_journal_page_first 1099
_journal_page_last 1104
_journal_paper_doi 10.1080/00958970500138355
_journal_volume 58
_journal_year 2005
_chemical_formula_sum 'C8 H32 Cl2 Co2 N8 O6 S4'
_chemical_formula_weight 653.42
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary heavy
_atom_sites_solution_secondary difmap
_cell_angle_alpha 100.043(1)
_cell_angle_beta 91.562(1)
_cell_angle_gamma 107.339(1)
_cell_formula_units_Z 1
_cell_length_a 6.3067(4)
_cell_length_b 7.7820(5)
_cell_length_c 12.7658(8)
_cell_measurement_reflns_used 3923
_cell_measurement_temperature 298(2)
_cell_measurement_theta_max 23.27
_cell_measurement_theta_min 2.80
_cell_volume 586.80(6)
_diffrn_ambient_temperature 298(2)
_diffrn_detector_area_resol_mean 66.06
_diffrn_measurement_device_type 'Bruker SMART APEX CCD system'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0140
_diffrn_reflns_av_sigmaI/netI 0.0149
_diffrn_reflns_limit_h_max 7
_diffrn_reflns_limit_h_min -6
_diffrn_reflns_limit_k_max 8
_diffrn_reflns_limit_k_min -8
_diffrn_reflns_limit_l_max 14
_diffrn_reflns_limit_l_min -14
_diffrn_reflns_number 4977
_diffrn_reflns_theta_max 23.27
_diffrn_reflns_theta_min 1.63
_diffrn_standards_decay_% 0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_number 149
_exptl_absorpt_coefficient_mu 2.040
_exptl_absorpt_correction_T_max 0.7919
_exptl_absorpt_correction_T_min 0.6052
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details ?
_exptl_crystal_colour black
_exptl_crystal_density_diffrn 1.849
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description prismatic
_exptl_crystal_F_000 336
_exptl_crystal_size_max 0.34
_exptl_crystal_size_mid 0.32
_exptl_crystal_size_min 0.12
_refine_ls_extinction_coef ?
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.082
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 139
_refine_ls_number_reflns 1687
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.082
_refine_ls_R_factor_all 0.0203
_refine_ls_R_factor_gt 0.0199
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.3000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0537
_refine_ls_wR_factor_ref 0.0539
_reflns_number_gt 1647
_reflns_number_total 1687
_reflns_threshold_expression >2sigma(I)
_cod_database_code 1101017
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.0000 0.5000 0.02289(12) Uani 1 2 d S . .
Cl Cl 0.19410(9) -0.07579(8) 0.38744(4) 0.03779(16) Uani 1 1 d . . .
N1 N 0.4209(3) -0.2540(2) 0.52240(14) 0.0326(4) Uani 1 1 d . . .
H11 H 0.3833 -0.3321 0.4592 0.039 Uiso 1 1 d R . .
H12 H 0.5384 -0.2728 0.5548 0.039 Uiso 1 1 d R . .
C1 C 0.2308(4) -0.2873(3) 0.5897(2) 0.0430(6) Uani 1 1 d . . .
H13 H 0.2208 -0.3931 0.6220 0.052 Uiso 1 1 d R . .
H14 H 0.0922 -0.3097 0.5471 0.052 Uiso 1 1 d R . .
C2 C 0.2738(4) -0.1176(3) 0.67438(19) 0.0414(6) Uani 1 1 d . . .
H23 H 0.1432 -0.1233 0.7138 0.050 Uiso 1 1 d R . .
H24 H 0.3981 -0.1070 0.7241 0.050 Uiso 1 1 d R . .
N2 N 0.3257(3) 0.0420(2) 0.62038(13) 0.0291(4) Uani 1 1 d . . .
H21 H 0.4034 0.1441 0.6668 0.035 Uiso 1 1 d R . .
H22 H 0.1983 0.0581 0.5970 0.035 Uiso 1 1 d R . .
Co2 Co 0.0000 0.5000 0.0000 0.02163(12) Uani 1 2 d S . .
S1 S 0.02512(8) 0.44871(7) 0.17265(4) 0.02864(15) Uani 1 1 d . . .
S2 S 0.34270(8) 0.45443(7) 0.21612(4) 0.02587(14) Uani 1 1 d . . .
O1T O 0.3416(3) 0.4327(2) 0.32654(11) 0.0377(4) Uani 1 1 d . . .
O2T O 0.4971(2) 0.6323(2) 0.20384(12) 0.0354(4) Uani 1 1 d . . .
O3T O 0.3922(3) 0.3060(2) 0.14413(12) 0.0385(4) Uani 1 1 d . . .
N3 N 0.2841(3) 0.6983(2) 0.02043(14) 0.0291(4) Uani 1 1 d . . .
H31 H 0.3695 0.6876 0.0751 0.035 Uiso 1 1 d R . .
H32 H 0.3574 0.6900 -0.0388 0.035 Uiso 1 1 d R . .
C3 C 0.2433(4) 0.8784(3) 0.04335(19) 0.0378(5) Uani 1 1 d . . .
H33 H 0.2104 0.9145 -0.0227 0.045 Uiso 1 1 d R . .
H34 H 0.3739 0.9714 0.0816 0.045 Uiso 1 1 d R . .
C4 C 0.0480(4) 0.8577(3) 0.11021(18) 0.0376(5) Uani 1 1 d . . .
H43 H 0.0902 0.8442 0.1813 0.045 Uiso 1 1 d R . .
H44 H -0.0022 0.9651 0.1165 0.045 Uiso 1 1 d R . .
N4 N -0.1324(3) 0.6923(2) 0.05686(13) 0.0291(4) Uani 1 1 d . . .
H41 H -0.2051 0.7192 0.0034 0.035 Uiso 1 1 d R . .
H42 H -0.2307 0.6529 0.1039 0.035 Uiso 1 1 d R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0228(2) 0.0284(2) 0.0185(2) 0.00134(16) -0.00044(15) 0.01136(16)
Cl 0.0298(3) 0.0564(4) 0.0268(3) -0.0003(2) -0.0058(2) 0.0181(3)
N1 0.0396(11) 0.0326(10) 0.0274(10) 0.0033(8) 0.0008(8) 0.0152(8)
C1 0.0484(15) 0.0375(13) 0.0423(14) 0.0134(11) 0.0107(11) 0.0081(11)
C2 0.0486(15) 0.0483(15) 0.0299(12) 0.0104(11) 0.0120(11) 0.0162(12)
N2 0.0250(9) 0.0359(10) 0.0253(9) -0.0008(8) 0.0004(7) 0.0116(8)
Co2 0.0204(2) 0.0264(2) 0.0192(2) 0.00479(16) 0.00247(15) 0.00866(16)
S1 0.0251(3) 0.0410(3) 0.0227(3) 0.0103(2) 0.0038(2) 0.0118(2)
S2 0.0279(3) 0.0297(3) 0.0213(3) 0.0033(2) 0.0002(2) 0.0119(2)
O1T 0.0450(9) 0.0491(10) 0.0249(8) 0.0095(7) 0.0001(7) 0.0225(8)
O2T 0.0293(8) 0.0376(9) 0.0350(9) 0.0060(7) -0.0026(6) 0.0048(7)
O3T 0.0427(9) 0.0408(9) 0.0353(9) -0.0020(7) 0.0020(7) 0.0231(7)
N3 0.0266(9) 0.0336(10) 0.0278(9) 0.0095(8) 0.0019(7) 0.0085(7)
C3 0.0409(13) 0.0288(12) 0.0405(13) 0.0071(10) -0.0033(11) 0.0061(10)
C4 0.0494(14) 0.0337(12) 0.0310(12) -0.0021(10) -0.0040(11) 0.0201(11)
N4 0.0317(10) 0.0379(10) 0.0224(9) 0.0068(8) 0.0038(7) 0.0168(8)
|
1101018.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101018.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101018
loop_
_publ_author_name
'Reckeweg, Olaf'
'Lind, Cora'
'Simon, Arndt'
'Salvo, J.'
_publ_section_title
;
Synthesis, Thermal and X-Ray Investigations of the High-Temperature Phase
of Copper(I) Cyanide
;
_journal_issue 1
_journal_name_full 'Zeitschrift f\"ur Naturforschung B'
_journal_page_first 155
_journal_page_last 158
_journal_volume 58
_journal_year 2003
_chemical_formula_sum 'C Cu N'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_audit_update_record
; 18:43:25 03-JUL-2002 Initial CIF as created by GSAS2CIF
Olaf Reckeweg
Department of Chemistry & Chemical Biolo
Cornell University
Ithaca, NY 14853
;
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_cell_length_a 6.027318(29)
_cell_length_b 6.027318(29)
_cell_length_c 4.82861(13)
_diffrn_radiation_polarisn_ratio .5
_diffrn_radiation_probe x-ray
_exptl_crystal_thermal_history 'annealed at 330 C'
_pd_calc_method 'Rietveld Refinement'
_pd_meas_2theta_range_inc .029
_pd_meas_2theta_range_max 109.997
_pd_meas_2theta_range_min 20.01
_pd_phase_name CuCN
_pd_proc_2theta_range_inc .029
_pd_proc_2theta_range_max 109.997
_pd_proc_2theta_range_min 20.01
_pd_proc_info_datetime '18:43:40 03-JUL-2002'
_refine_ls_goodness_of_fit_all 1519.54
_refine_ls_number_parameters 14
_cod_duplicate_entry 1100000
_cod_original_sg_symbol_H-M 'R -3 m h'
_cod_original_formula_sum 'Cu1 C1 N1'
_cod_database_code 1101018
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-y,x-y,+z
y-x,-x,+z
y-x,+y,+z
-y,-x,+z
+x,x-y,+z
-x,-y,-z
+y,y-x,-z
x-y,+x,-z
x-y,-y,-z
+y,+x,-z
-x,y-x,-z
+x+1/3,+y+2/3,+z+2/3
-y+1/3,x-y+2/3,+z+2/3
y-x+1/3,-x+2/3,+z+2/3
y-x+1/3,+y+2/3,+z+2/3
-y+1/3,-x+2/3,+z+2/3
+x+1/3,x-y+2/3,+z+2/3
-x+2/3,-y+1/3,-z+1/3
+y+2/3,y-x+1/3,-z+1/3
x-y+2/3,+x+1/3,-z+1/3
x-y+2/3,-y+1/3,-z+1/3
+y+2/3,+x+1/3,-z+1/3
-x+2/3,y-x+1/3,-z+1/3
+x+2/3,+y+1/3,+z+1/3
-y+2/3,x-y+1/3,+z+1/3
y-x+2/3,-x+1/3,+z+1/3
y-x+2/3,+y+1/3,+z+1/3
-y+2/3,-x+1/3,+z+1/3
+x+2/3,x-y+1/3,+z+1/3
-x+1/3,-y+2/3,-z+2/3
+y+1/3,y-x+2/3,-z+2/3
x-y+1/3,+x+2/3,-z+2/3
x-y+1/3,-y+2/3,-z+2/3
+y+1/3,+x+2/3,-z+2/3
-x+1/3,y-x+2/3,-z+2/3
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
CU1 .0 .0 .0 1.0 Uiso .0770(10) 3
C2 .0 .0 .4016(14) .5 Uiso .1098(28) 6
N3 .0 .0 .4016(14) .5 Uiso .1098(28) 6
loop_
_atom_type_symbol
_atom_type_number_in_cell
CU 3.0
C 3.0
N 3.0
loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
_diffrn_radiation_type
1.540590 1.000 K\a~1~
1.540590 .500 K\a~2~
loop_
_pd_phase_id
_pd_phase_block_id
PHASE_1 ?
|
1101019.cif | #------------------------------------------------------------------------------
#$Date: 2017-10-13 02:32:00 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/10/1101019.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101019
_chemical_formula_sum Pt
_symmetry_cell_setting cubic
_symmetry_space_group_name_H-M Fm-3m
_audit_update_record 'Last update Sat May 10 13:54:28 CEST 2003'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_length_a 3.9195998
_cell_length_b 3.9195998
_cell_length_c 3.9195998
_pd_phase_id Pt
_pd_phase_name platinum-EWIMV
_pd_proc_info_author_name 'Mag por Jesus'
_pd_proc_ls_prof_R_factor 0.14258711
_pd_proc_ls_prof_wR_expected 0.21868365
_pd_proc_ls_prof_wR_factor 0.17336029
_cod_original_formula_sum Pt1
_cod_database_code 1101019
_pd_proc_title PTCF1
_pd_proc_ls_extract_int 'end of iteration'
_pd_proc_ls_texture_comp 'end of iteration'
_pd_proc_ls_theoretical_weight false
_pd_proc_ls_extract_pos 'end of iteration'
_pd_proc_ls_strain_comp 'end of iteration'
_pd_proc_ls_extract_fhkl 'end of iteration'
_pd_proc_ls_fhkl_comp 'end of iteration'
_pd_proc_ls_weight_scheme sqrt
_maud_proc_ls_minimize_quantity WgtSS
_riet_z_molecula_number 1
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pt Pt 1.0 0.0 0.0 0.0 0.0
loop_
_cod_related_entry_id
_cod_related_entry_code
_cod_related_entry_database
1 22381 ChemSpider
|
1101020.cif | #------------------------------------------------------------------------------
#$Date: 2025-02-14 16:18:12 +0200 (Fri, 14 Feb 2025) $
#$Revision: 297742 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/10/1101020.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101020
loop_
_publ_author_name
'Nixon, D. E.'
'Parry, G. S.'
'Ubbelohde, A. R.'
_publ_section_title
;
Order-disorder transformations in graphite nitrates
;
_journal_coden_ASTM PRLAAZ
_journal_issue 1426
_journal_name_full
;
Proceedings of the Royal Society of London, Series A: Mathematical and
Physical Sciences
;
_journal_page_first 324
_journal_page_last 339
_journal_paper_doi 10.1098/rspa.1966.0098
_journal_volume 291
_journal_year 1966
_chemical_formula_analytical 'C (H N O3)'
_chemical_formula_structural C
_chemical_formula_sum 'C H N O3'
_chemical_name_mineral 'Graphite nitrate'
_chemical_name_systematic Carbon
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 12
_cell_length_a 2.46
_cell_length_b 2.46
_cell_length_c 33.45
_cell_volume 175.3
_cod_duplicate_entry 1000065
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_original_formula_sum 'C1 H1 N1 O3'
_cod_database_code 1101020
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
C1 C0 6 c 0. 0. 0.05 1. 0 d
C2 C0 6 c 0. 0. 0.283 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
C0 0.000
|
1101021.cif | #------------------------------------------------------------------------------
#$Date: 2023-04-06 15:31:51 +0300 (Thu, 06 Apr 2023) $
#$Revision: 282478 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/10/1101021.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101021
loop_
_publ_author_name
'Lipson, H.'
'Stokes, A. R.'
_publ_section_title
;
The Structure of Graphite
;
_journal_coden_ASTM PRLAAZ
_journal_issue 984
_journal_name_full
;
Proceedings of the Royal Society A: Mathematical, Physical
and Engineering Sciences
;
_journal_page_first 101
_journal_page_last 105
_journal_paper_doi 10.1098/rspa.1942.0063
_journal_volume 181
_journal_year 1942
_chemical_formula_structural C
_chemical_formula_sum C
_chemical_name_mineral 'Graphite 3R'
_chemical_name_systematic Carbon
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-P 3* 2'
_symmetry_space_group_name_H-M 'R -3 m :R'
_cell_angle_alpha 39.49
_cell_angle_beta 39.49
_cell_angle_gamma 39.49
_cell_formula_units_Z 2
_cell_length_a 3.635
_cell_length_b 3.635
_cell_length_c 3.635
_cell_volume 17.5
_database_code_amcsd 0015334
_cod_duplicate_entry 1200018
_cod_original_sg_symbol_H-M 'R -3 m R'
_cod_database_code 1101021
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,x,z
y,z,x
x,z,y
z,x,y
z,y,x
-x,-y,-z
-y,-x,-z
-y,-z,-x
-x,-z,-y
-z,-x,-y
-z,-y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
C1 C0 2 c 0.164 0.164 0.164 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
C0 0.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0015334
|
1101022.cif | #------------------------------------------------------------------------------
#$Date: 2018-10-17 14:27:16 +0300 (Wed, 17 Oct 2018) $
#$Revision: 211498 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/10/1101022.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101022
loop_
_publ_author_name
'Yeh, C'
'Lu, Z W'
'Froyen, S'
'Zunger, A'
_publ_section_title
;
Zinc-blende-Wurtzite polytypism in semiconductors
;
_journal_name_full
;
Physical Review, Serie 3. B - Condensed Matter
;
_journal_page_first 10086
_journal_page_last 10097
_journal_paper_doi 10.1103/PhysRevB.46.10086
_journal_volume 46
_journal_year 1992
_chemical_formula_structural C
_chemical_formula_sum C
_chemical_name_mineral Lonsdaleite
_chemical_name_systematic Carbon
_space_group_IT_number 186
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 186
_symmetry_space_group_name_Hall 'P 6c -2c'
_symmetry_space_group_name_H-M 'P 63 m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 4
_cell_length_a 2.49
_cell_length_b 2.49
_cell_length_c 4.144
_cell_volume 22.3
_exptl_crystal_density_meas 3.5
_cod_database_code 1101022
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
C1 C0 2 b 0.3333 0.6667 0. 1. 0 d
C2 C0 2 b 0.3333 0.6667 0.374 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
C0 0.000
_cod_duplicate_entry 1200019
|
1101023.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101023.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101023
loop_
_publ_author_name
'Eliseev, A A'
'Efremmov, V A'
'Kuz'micheva, G M'
'Konovalova, E S'
'Lazorenko, V I'
'Paderno, Y B'
'Khlyustova, S Y'
_publ_section_title
;
X-ray structural investigation of single crystals of lanthanum, cerium,
and samarium hexaborides
;
_journal_name_full Kristallografiya
_journal_page_first 803
_journal_page_last 805
_journal_volume 31
_journal_year 1986
_chemical_formula_structural 'La B6'
_chemical_formula_sum 'B6 La'
_chemical_name_systematic 'Lanthanum boride (1/6)'
_space_group_IT_number 221
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 221
_symmetry_space_group_name_Hall '-P 4 2 3'
_symmetry_space_group_name_H-M 'P m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 4.1570(1)
_cell_length_b 4.1570(1)
_cell_length_c 4.1570(1)
_cell_volume 71.8
_exptl_crystal_density_meas 4.71(0)
_cod_duplicate_entry 1000057
_cod_database_code 1101023
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
La1 La0 1 a 0. 0. 0. 1. 0 d
B1 B0 6 f 0.1975(1) 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
La0 0.000
B0 0.000
|
1101024.cif | #------------------------------------------------------------------------------
#$Date: 2018-01-24 18:17:58 +0200 (Wed, 24 Jan 2018) $
#$Revision: 205566 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/10/1101024.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101024
loop_
_publ_author_name
'Rius, J.'
'Plana, F.'
_publ_section_title
;
Contribution to the superstructure resolution of the double layer
mineral motukoreaite
;
_journal_coden_ASTM NJMMAW
_journal_name_full
;
Neues Jahrbuch fuer Mineralogie. Monatshefte
;
_journal_page_first 263
_journal_page_last 272
_journal_volume 1986
_journal_year 1986
_chemical_compound_source
;
the Emile Baudot bank, western Mediterranean
;
_chemical_formula_analytical
;
Mg6 Al3 Na.66 (S O4)1.32 (O H)18 (H2 O)12 O97.74 H
;
_chemical_formula_sum 'Al3.4 H42 Mg5.6 Na0.6 O37.3 S1.3'
_chemical_name_mineral Motukoreaite
_chemical_name_systematic
;
Magnesium aluminium sodium hydroxide sulfate carbonate hydrate
(5.6/3.4/.6/18/1.3/.7/12)
;
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 9.172(2)
_cell_length_b 9.172(2)
_cell_length_c 33.51(1)
_cell_volume 2441.4
_exptl_crystal_density_meas 1.8
_cod_duplicate_entry 1100006
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_original_formula_sum 'H42 Al3.4 Mg5.6 Na.6 O37.3 S1.3'
_cod_database_code 1101024
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Al1 0.00760 0.00760 0.03490 0.00380 0.00000 0.00000
Al2 0.01030 0.01030 0.01350 0.00515 0.00000 0.00000
Mg1 0.00990 0.00620 0.02570 0.00310 0.00005 0.00010
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_U_iso_or_equiv
Al1 Al3+ 3 b 0. 0. 0.5 1. 0 d 0.00760
Al2 Al3+ 6 c 0.3333 0.6666 0.5014(3) 1. 0 d 0.01030
Mg1 Mg2+ 18 g 0.3344(8) 0. 0.5 1. 0 d 0.00990
Na1 Na1+ 3 a 0. 0. 0. 0.66(2) 0 d 0.02170
S1 S6+ 6 c 0.6666 0.3333 0.0402(4) 0.66(2) 0 d 0.00670
O1 O2- 18 h 0.1061(9) 0.2122(9) 0.5289(4) 1. 1 d 0.02630
O2 O2- 18 h 0.4408(9) 0.8816(9) 0.5305(4) 1. 1 d 0.01960
O3 O2- 18 h 0.4578(8) 0.2289(8) 0.5292(3) 1. 1 d 0.01360
O4 O2- 36 i 0.1327(33) 0.4301(37) 0.0553(9) 0.33(1) 2 d 0.02590
O5 O2- 36 i 0.2162(28) 0.1690(25) 0.0520(6) 0.5 2 d 0.03730
O6 O2- 36 i 0.5495(35) 0.3923(34) 0.0563(6) 0.33(1) 0 d 0.01520
O7 O2- 6 c 0.3333 0.6666 0.0042(1) 0.66(2) 0 d 0.01190
H1 H1+ . . . . . 3.5 0 dum .
C1 C4+ . . . . . 0.056 0 dum .
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
Mg2+ 2.000
Na1+ 1.000
S6+ 6.000
O2- -2.000
H1+ 1.000
C4+ 4.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014801
|
1101025.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101025.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101025
loop_
_publ_author_name
'Liang, J-J'
'Hawthorne, F C'
_publ_section_title
;
Rietveld refinement of micaceous materials: muscovite-2M1, a comparison
with single-crystal structure refinement
;
_journal_name_full 'Canadian Mineralogist'
_journal_page_first 115
_journal_page_last 122
_journal_volume 34
_journal_year 1996
_chemical_formula_analytical
;
K0.876 Na0.096 Rb0.010 Al1.954 Fe0.029 Mn0.013 (Al0.932 Si3.068) O10
((O H)1.744 F0.256)
;
_chemical_formula_structural
'K0.894 Al1.93 (Al0.943 Si2.829 O10) ((O H)1.744 F0.256)'
_chemical_formula_sum
'Al2.873 F0.256 H1.744 K0.894 O11.744 Si2.829'
_chemical_name_mineral 'Muscovite 2M1'
_chemical_name_systematic
;
Potassium aluminium phyllo-alumosilicate hydroxide fluoride *
;
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 95.69(6)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.180(4)
_cell_length_b 8.993(6)
_cell_length_c 20.06898(1300)
_cell_volume 930.3
_refine_ls_R_factor_all 0.041
_cod_duplicate_entry 1100007
_cod_original_formula_sum 'H1.744 Al2.873 F.256 K.894 O11.744 Si2.829'
_cod_database_code 1101025
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Al1 Al3+ 8 f 0.2510(2) 0.0838(1) .0000(1) 0.965(8) 0 d
Si1 Si4+ 8 f 0.4514(2) 0.2582(1) 0.1355(1) 0.708(6) 0 d
Al2 Al3+ 8 f 0.4514(2) 0.2582(1) 0.1355(1) 0.236(2) 0 d
Si2 Si4+ 8 f 0.0345(2) 0.4295(1) 0.3646(1) 0.7065(60) 0 d
Al3 Al3+ 8 f 0.0345(2) 0.4295(1) 0.3646(1) 0.2355(20) 0 d
K1 K1+ 4 e 0. 0.0986(2) 0.25 0.894(6) 0 d
O1 O2- 8 f 0.0429(6) 0.0617(3) 0.4501(2) 0.872 1 d
F1 F1- 8 f 0.0429(6) 0.0617(3) 0.4501(2) 0.128 0 d
O2 O2- 8 f 0.3836(6) 0.2511(3) 0.0536(2) 1. 0 d
O3 O2- 8 f 0.0380(6) 0.4447(3) 0.4463(2) 1. 0 d
O4 O2- 8 f 0.4128(6) 0.0925(4) 0.1682(2) 1. 0 d
O5 O2- 8 f 0.2516(6) 0.3726(4) 0.1688(2) 1. 0 d
O6 O2- 8 f 0.2469(7) 0.3083(4) 0.3426(2) 1. 0 d
H1 H1+ 8 f -1. -1. -1. 0.872 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
Si4+ 4.000
K1+ 1.000
O2- -2.000
F1- -1.000
H1+ 1.000
|
1101026.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101026.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101026
loop_
_publ_author_name
'Liang, J-J'
'Hawthorne, F C'
_publ_section_title
;
Rietveld refinement of micaceous materials: muscovite-2M1, a comparison
with single-crystal structure refinement
;
_journal_name_full 'Canadian Mineralogist'
_journal_page_first 115
_journal_page_last 122
_journal_volume 34
_journal_year 1996
_chemical_formula_analytical
;
K0.876 Na0.096 Rb0.010 Al1.954 Fe0.029 Mn0.013 (Al0.932 Si3.068) O10
((O H)1.744 F0.256)
;
_chemical_formula_structural
'K0.86 Al1.94 (Al0.965 Si2.895 O10) ((O H)1.744 F0.256)'
_chemical_formula_sum 'Al2.905 F0.256 H1.744 K0.86 O11.744 Si2.895'
_chemical_name_mineral 'Muscovite 2M1'
_chemical_name_systematic
;
Potassium aluminium phyllo-alumosilicate hydroxide fluoride *
;
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 95.756(6)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.1765(4)
_cell_length_b 8.9872(6)
_cell_length_c 20.07199(100)
_cell_volume 929.1
_refine_ls_R_factor_all 0.023
_cod_duplicate_entry 1100008
_cod_original_formula_sum 'H1.744 Al2.905 F.256 K.86 O11.744 Si2.895'
_cod_database_code 1101026
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Al1 Al3+ 8 f 0.251(2) 0.080(1) -0.0015(6) 0.97(1) 0 d
Si1 Si4+ 8 f 0.449(2) 0.257(1) 0.1341(4) 0.735(7) 0 d
Al2 Al3+ 8 f 0.449(2) 0.257(1) 0.1341(4) 0.245(3) 0 d
Si2 Si4+ 8 f 0.033(2) 0.431(1) 0.3650(5) 0.7125(75) 0 d
Al3 Al3+ 8 f 0.033(2) 0.431(1) 0.3650(5) 0.2375(25) 0 d
K1 K1+ 4 e 0. 0.099(1) 0.25 0.86(2) 0 d
O1 O2- 8 f 0.037(3) 0.066(2) 0.4537(7) 0.872 1 d
F1 F1- 8 f 0.037(3) 0.066(2) 0.4537(7) 0.128 0 d
O2 O2- 8 f 0.375(3) 0.245(2) 0.0537(10) 1. 0 d
O3 O2- 8 f 0.042(3) 0.445(2) 0.4469(10) 1. 0 d
O4 O2- 8 f 0.410(3) 0.088(2) 0.1678(10) 1. 0 d
O5 O2- 8 f 0.244(3) 0.368(2) 0.1683(2) 1. 0 d
O6 O2- 8 f 0.249(4) 0.307(2) 0.3440(3) 1. 0 d
H1 H1+ 8 f -1. -1. -1. 0.872 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
Si4+ 4.000
K1+ 1.000
O2- -2.000
F1- -1.000
H1+ 1.000
|
1101027.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101027.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101027
loop_
_publ_author_name
'Liang, J-J'
'Hawthorne, F C'
_publ_section_title
;
Rietveld refinement of micaceous materials: muscovite-2M1, a comparison
with single-crystal structure refinement
;
_journal_name_full 'Canadian Mineralogist'
_journal_page_first 115
_journal_page_last 122
_journal_volume 34
_journal_year 1996
_chemical_formula_analytical
;
K0.876 Na0.096 Rb0.010 Al1.954 Fe0.029 Mn0.013 (Al0.932 Si3.068) O10
((O H)1.744 F0.256)
;
_chemical_formula_structural
'K0.94 Al1.96 (Al0.95 Si2.85 O10) ((O H)1.744 F0.256)'
_chemical_formula_sum 'Al2.91 F0.256 H1.744 K0.94 O11.744 Si2.85'
_chemical_name_mineral 'Muscovite 2M1'
_chemical_name_systematic
;
Potassium aluminium phyllo-alumosilicate hydroxide fluoride *
;
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 95.740(7)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.1805(7)
_cell_length_b 8.994(1)
_cell_length_c 20.086(2)
_cell_volume 931.2
_refine_ls_R_factor_all 0.025
_cod_duplicate_entry 1100009
_cod_original_formula_sum 'H1.744 Al2.91 F.256 K.94 O11.744 Si2.85'
_cod_database_code 1101027
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Al1 Al3+ 8 f 0.249(2) 0.081(1) -0.0012(5) 0.98(1) 0 d
Si1 Si4+ 8 f 0.447(2) 0.256(1) 0.1346(4) 0.7275(75) 0 d
Al2 Al3+ 8 f 0.447(2) 0.256(1) 0.1346(4) 0.2425(25) 0 d
Si2 Si4+ 8 f 0.032(2) 0.428(1) 0.3642(4) 0.6975(75) 0 d
Al3 Al3+ 8 f 0.032(2) 0.428(1) 0.3642(4) 0.2325(25) 0 d
K1 K1+ 4 e 0. 0.104(1) 0.25 0.94(2) 0 d
O1 O2- 8 f 0.045(3) 0.068(2) 0.4526(6) 0.872 1 d
F1 F1- 8 f 0.045(3) 0.068(2) 0.4526(6) 0.128 0 d
O2 O2- 8 f 0.379(3) 0.246(2) 0.0540(8) 1. 0 d
O3 O2- 8 f 0.035(2) 0.442(2) 0.4483(8) 1. 0 d
O4 O2- 8 f 0.413(3) 0.090(3) 0.1667(6) 1. 0 d
O5 O2- 8 f 0.257(4) 0.372(2) 0.1691(6) 1. 0 d
O6 O2- 8 f 0.248(4) 0.307(2) 0.3438(7) 1. 0 d
H1 H1+ 8 f -1. -1. -1. 0.872 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
Si4+ 4.000
K1+ 1.000
O2- -2.000
F1- -1.000
H1+ 1.000
|
1101028.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101028.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101028
loop_
_publ_author_name
'Birle, J D'
'Tettenhorst, R'
_publ_section_title 'Refined Muscovite structure'
_journal_name_full
;
Mineralogical Magazine and Journal of the Mineralogical Society
;
_journal_page_first 883
_journal_page_last 886
_journal_paper_doi 10.1180/minmag.1968.036.282.24
_journal_volume 36
_journal_year 1968
_chemical_formula_analytical
;
(K1.87 Na.12) (Al3.67 Fe.24 Mg.12) (Si6.22 Al1.78) O20 (O H)4
;
_chemical_formula_structural 'K (Al1.88 Fe.12) (Si3 Al) O10 (O H)2'
_chemical_formula_sum 'Al2.88 Fe0.12 H2 K O12 Si3'
_chemical_name_mineral 'Muscovite 2M1'
_chemical_name_systematic 'Potassium alumosilicate hydrate *'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 95.18
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.194
_cell_length_b 8.996(6)
_cell_length_c 20.09599(200)
_cell_volume 935.2
_exptl_crystal_density_meas 2.8
_refine_ls_R_factor_all 0.12
_cod_duplicate_entry 1100010
_cod_original_formula_sum 'H2 Al2.88 Fe.12 K O12 Si3'
_cod_database_code 1101028
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Al1 Al3+ 8 f 0.2514(13) 0.0848(7) 0.0004(3) 0.94 0 d
Fe1 Fe3+ 8 f 0.2514(13) 0.0848(7) 0.0004(3) 0.06 0 d
O1 O2- 8 f 0.4607(27) 0.9440(15) 0.0528(7) 1. 0 d
O2 O2- 8 f 0.3794(24) 0.2530(16) 0.0534(6) 1. 0 d
O3 O2- 8 f 0.4585(24) 0.5608(14) 0.0509(6) 1. 1 d
Si1 Si4+ 8 f 0.4659(11) 0.9286(6) 0.1352(3) 0.75 0 d
Si2 Si4+ 8 f 0.4515(10) 0.2576(6) 0.1351(3) 0.75 0 d
Al2 Al3+ 8 f 0.4659(11) 0.9286(6) 0.1352(3) 0.25 0 d
Al3 Al3+ 8 f 0.4515(10) 0.2576(6) 0.1351(3) 0.25 0 d
O4 O2- 8 f 0.4138(26) 0.0951(17) 0.1680(6) 1. 0 d
O5 O2- 8 f 0.2508(27) 0.8082(16) 0.1567(7) 1. 0 d
O6 O2- 8 f 0.2552(25) 0.3710(15) 0.1685(7) 1. 0 d
K1 K1+ 4 e 0. 0.0991(9) 0.25 1. 0 d
H1 H1+ 8 f -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
Fe3+ 3.000
O2- -2.000
Si4+ 4.000
K1+ 1.000
H1+ 1.000
|
1101029.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101029.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101029
loop_
_publ_author_name
'Richardson, S M'
'Richardson, J W jr.'
_publ_section_title
;
Crystal structure of a pink Muskovite from Archer's post, Kenya:
implications for reverse pleochroism in dioctahedral micas
;
_journal_name_full 'American Mineralogist'
_journal_page_first 69
_journal_page_last 75
_journal_volume 67
_journal_year 1982
_chemical_formula_sum 'Al3 H2 K O12 Si3'
_chemical_name_mineral 'Muscovite 2M1'
_chemical_name_systematic 'Potassium aluminium silicate hydrate *'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 95.782(39)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.1998(21)
_cell_length_b 9.0266(19)
_cell_length_c 20.10579(440)
_cell_volume 938.9
_exptl_crystal_density_meas 2.89
_refine_ls_R_factor_all 0.099
_cod_duplicate_entry 1100011
_cod_original_formula_sum 'H2 Al3 K O12 Si3'
_cod_database_code 1101029
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 4 e 0. 0.0992(4) 0.25 1. 0 d
Si1 Si4+ 8 f 0.4510(5) 0.2587(3) 0.1355(1) 0.75 0 d
Al1 Al3+ 8 f 0.4510(5) 0.2587(3) 0.1355(1) 0.25 0 d
Si2 Si4+ 8 f 0.0354(5) 0.4298(3) 0.3646(1) 0.75 0 d
Al2 Al3+ 8 f 0.0354(5) 0.4298(3) 0.3646(1) 0.25 0 d
Al3 Al3+ 8 f 0.2506(5) 0.0838(3) 0.0002(1) 1. 0 d
O1 O2- 8 f 0.3872(14) 0.2525(7) 0.0543(3) 1. 0 d
O2 O2- 8 f 0.0366(13) 0.4431(8) 0.4459(3) 1. 0 d
O3 O2- 8 f 0.4178(15) 0.0931(8) 0.1685(4) 1. 0 d
O4 O2- 8 f 0.2475(13) 0.3712(8) 0.1685(4) 1. 0 d
O5 O2- 8 f 0.2509(14) 0.3132(9) 0.3424(4) 1. 0 d
O6 O2- 8 f 0.0422(14) 0.0622(8) 0.4492(4) 1. 1 d
H1 H1+ 8 f -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Si4+ 4.000
Al3+ 3.000
O2- -2.000
H1+ 1.000
|
1101030.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-12 13:10:21 +0300 (Tue, 12 Sep 2017) $
#$Revision: 200780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/10/1101030.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101030
loop_
_publ_author_name
'Radoslovich, E. W.'
_publ_section_title
;
The Structure of Muscovite, KAl~2~(Si~3~Al)O~10~(OH)~2~
;
_journal_coden_ASTM ACCRA9
_journal_issue 11
_journal_name_full 'Acta Crystallographica'
_journal_page_first 919
_journal_page_last 932
_journal_paper_doi 10.1107/s0365110x60002259
_journal_volume 13
_journal_year 1960
_chemical_formula_sum 'Al3 H2 K O12 Si3'
_chemical_name_mineral 'Muscovite 2M1'
_chemical_name_systematic 'Potassium alumosilicate hydrate *'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 95.18(8)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.189(10)
_cell_length_b 8.996(6)
_cell_length_c 20.096(20)
_cell_volume 934.3
_exptl_crystal_density_meas 2.8
_refine_ls_R_factor_all 0.125
_cod_original_formula_sum 'H2 Al3 K O12 Si3'
_cod_database_code 1101030
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Al1 Al3+ 8 f 0.2484(15) 0.0871(40) 0.0016(16) 1. 0 d
O1 O2- 8 f 0.465(27) 0.945(28) 0.0527(23) 1. 0 d
O2 O2- 8 f 0.4250(31) 0.26(1) 0.0542(8) 1. 0 d
O3 O2- 8 f 0.453(15) 0.558(25) 0.052(6) 1. 1 d
O4 O2- 8 f 0.4080(721) 0.096(13) 0.168(4) 1. 0 d
O5 O2- 8 f 0.245(17) 0.802(31) 0.162(2) 1. 0 d
O6 O2- 8 f 0.2629(349) 0.3713(382) 0.1674(34) 1. 0 d
Si1 Si4+ 8 f 0.4625(44) 0.9242(72) 0.1372(22) 0.5 0 d
Si2 Si4+ 8 f 0.4593(77) 0.255(5) 0.1365(15) 1. 0 d
Al2 Al3+ 8 f 0.4625(44) 0.9242(72) 0.1372(22) 0.5 0 d
K1 K1+ 4 e 0. 0.1016(186) 0.25 1. 0 d
H1 H1+ 8 f -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
O2- -2.000
Si4+ 4.000
K1+ 1.000
H1+ 1.000
|
1101031.cif | #------------------------------------------------------------------------------
#$Date: 2023-04-06 15:31:51 +0300 (Thu, 06 Apr 2023) $
#$Revision: 282478 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/10/1101031.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101031
loop_
_publ_author_name
'G\"uven, N.'
'Burnham, C. W.'
_publ_section_title 'The Crystal Structure of 3T Muscovite'
_journal_name_full 'Carnegie Institution of Washington: Yearbook'
_journal_page_first 290
_journal_page_last 293
_journal_volume 65
_journal_year 1966
_chemical_formula_analytical
;
(K.90 Na.06 Ca.01 Ba.01) Al (Al.83 Fe.08 Mg.09 Ti.01) Si2 (Si.555
Al.445)2 O10 (O H)1.98 F.03
;
_chemical_formula_structural 'K (Al3 Si3 O10) (O H)2'
_chemical_formula_sum 'Al3 H2 K O12 Si3'
_chemical_name_mineral 'Muscovite 3T'
_chemical_name_systematic 'Potassium alumosilicate hydroxide *'
_space_group_IT_number 151
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall 'P 31 2 (0 0 4)'
_symmetry_space_group_name_H-M 'P 31 1 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 5.1963(4)
_cell_length_b 5.1963(4)
_cell_length_c 29.97049(160)
_cell_volume 700.840(13)
_database_code_amcsd 0018221
_exptl_crystal_density_meas 2.82
_refine_ls_R_factor_all 0.073
_cod_duplicate_entry 1100014
_cod_original_formula_sum 'H2 Al3 K O12 Si3'
_cod_database_code 1101031
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,1/3+z
3 y-x,-x,2/3+z
4 x,x-y,-z
5 -y,-x,2/3-z
6 y-x,y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 3 b 0.133(1) -0.133(1) 0.8333 1. 0 d
Al1 Al3+ 3 a -0.230(1) 0.230(1) 0.3333 1. 0 d
Al2 Al3+ 3 a 0.101(1) -0.101(1) 0.3333 1. 0 d
Al3 Al3+ 6 c 0.794(2) 0.204(2) -0.0897(2) 0.5 0 d
Si1 Si4+ 6 c 0.794(2) 0.204(2) -0.0897(2) 0.5 0 d
Si2 Si4+ 6 c 0.467(2) 0.548(2) -0.0897(2) 1. 0 d
O1 O2- 6 c 0.745(4) 0.167(3) -0.0366(4) 1. 0 d
O2 O2- 6 c 0.523(3) 0.575(4) -0.0358(4) 1. 0 d
O3 O2- 6 c 0.671(4) 0.859(5) -0.1106(3) 1. 0 d
O4 O2- 6 c 0.139(5) 0.458(4) -0.1070(3) 1. 0 d
O5 O2- 6 c 0.574(4) 0.315(5) -0.1101(3) 1. 0 d
O6 O2- 6 c 0.128(4) -0.067(6) -0.0345(3) 1. 1 d
H1 H1+ 6 c -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Al3+ 3.000
Si4+ 4.000
O2- -2.000
H1+ 1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018221
|
1101032.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101032.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101032
loop_
_publ_author_name
'G\"uven, N.'
'Burnham, C. W.'
_publ_section_title 'The Crystal Structure of 3T Muscovite'
_journal_name_full 'Zeitschrift f\"ur Kristallographie'
_journal_page_first 163
_journal_page_last 183
_journal_paper_doi 10.1524/zkri.1967.125.125.163
_journal_volume 125
_journal_year 1967
_chemical_compound_source
;
In granodiorite near Sunrise Copper Prospect, Sultan Basin, Snohomish County,
Washington, USA
;
_chemical_formula_analytical
;
(K.90 Na.06 Ca.01 Ba.01) (Al1.83 Fe.08 Mg.09 Ti.01) (Si3.11 Al.89) O10
((O H)1.98 F.03)
;
_chemical_formula_structural 'K (Al1.91 Fe.09) (Si3 Al) O10 (O H)2'
_chemical_formula_sum 'Al2.91 Fe0.09 H2 K O12 Si3'
_chemical_name_mineral 'Muscovite 3T'
_chemical_name_systematic 'Potassium aluminium silicate hydroxide *'
_space_group_IT_number 151
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall 'P 31 2 (0 0 4)'
_symmetry_space_group_name_H-M 'P 31 1 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 5.1963(4)
_cell_length_b 5.1963(4)
_cell_length_c 29.97049(160)
_cell_volume 700.8
_exptl_crystal_density_meas 2.82
_refine_ls_R_factor_all 0.024
_cod_duplicate_entry 1100015
_cod_original_formula_sum 'H2 Al2.91 Fe.09 K O12 Si3'
_cod_database_code 1101032
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,1/3+z
3 y-x,-x,2/3+z
4 x,x-y,-z
5 -y,-x,2/3-z
6 y-x,y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Al1 Al3+ 3 a -0.230(1) 0.230(1) 0.3333 0.91 0 d
Fe1 Fe3+ 3 a -0.230(1) 0.230(1) 0.3333 0.09 0 d
Al2 Al3+ 3 a 0.100(1) -0.100(1) 0.3333 1. 0 d
K1 K1+ 3 b 0.130(1) -0.130(1) 0.8333 1. 0 d
O1 O2- 6 c 0.750(4) 0.178(3) -0.0357(4) 1. 0 d
O2 O2- 6 c 0.522(3) 0.566(4) -0.0363(4) 1. 0 d
O3 O2- 6 c 0.112(4) -0.085(4) -0.0337(2) 1. 1 d
Si1 Si4+ 6 c 0.796(2) 0.200(2) -0.0894(1) 0.5 0 d
Al3 Al3+ 6 c 0.796(2) 0.200(2) -0.0894(1) 0.5 0 d
Si2 Si4+ 6 c 0.462(2) 0.550(2) -0.0895(1) 1. 0 d
O4 O2- 6 c 0.666(4) 0.857(4) -0.1110(3) 1. 0 d
O5 O2- 6 c 0.140(5) 0.451(4) -0.1058(4) 1. 0 d
O6 O2- 6 c 0.563(4) 0.311(4) -0.1098(3) 1. 0 d
H1 H1+ 6 c -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
Fe3+ 3.000
K1+ 1.000
O2- -2.000
Si4+ 4.000
H1+ 1.000
|
1101033.cif | #------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/10/1101033.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101033
loop_
_publ_author_name
'Pavese, A'
'Ferraris, G'
'Prencipe, M'
'Ibberson, R'
_publ_section_title
;
Cation site ordering in phengite 3T from the Dora-Maira massif (western
Alps): a variable-temperature neutron powder diffraction study
;
_journal_name_full 'European Journal of Mineralogy'
_journal_page_first 1183
_journal_page_last 1190
_journal_volume 9
_journal_year 1997
_chemical_formula_sum 'Al1.788 H2 K Mg0.64 O12 Si3.572'
_chemical_name_mineral 'Phengite 3T'
_chemical_name_systematic
;
Potassium magnesium aluminium silicon oxide hydroxide *
;
_space_group_IT_number 151
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 151
_symmetry_space_group_name_Hall 'P 31 2 (0 0 4)'
_symmetry_space_group_name_H-M 'P 31 1 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 5.21379(2)
_cell_length_b 5.21379(2)
_cell_length_c 29.73819(20)
_cell_volume 700.1
_refine_ls_R_factor_all 0.06
_cod_original_formula_sum 'H2 Al1.788 K Mg.64 O12 Si3.572'
_cod_database_code 1101033
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,1/3+z
y-x,-x,2/3+z
x,x-y,-z
-y,-x,2/3-z
y-x,y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 3 b 0.129(1) 0.258(2) 0.1667 1. 0 d
Al1 Al3+ 3 a 0.772(3) 0.886(1) 0. 1. 0 d
Al2 Al3+ 3 a 0.438(2) 0.219(1) 0. 0.36(5) 0 d
Mg2 Mg2+ 3 a 0.438(2) 0.219(1) 0. 0.64(5) 0 d
Si1 Si4+ 6 c 0.785(1) 0.577(1) 0.0894(1) 0.786 0 d
Al3 Al3+ 6 c 0.785(1) 0.577(1) 0.0894(1) 0.214 0 d
Si2 Si4+ 6 c 0.466(1) 0.920(1) 0.0910(1) 1. 0 d
O1 O2- 6 c 0.756(1) 0.569(1) 0.0353(1) 1. 0 d
O2 O2- 6 c 0.491(1) 0.934(1) 0.0368(1) 1. 0 d
O3 O2- 6 c 0.661(1) 0.781(1) 0.1123(1) 1. 0 d
O4 O2- 6 c 0.123(1) 0.712(1) 0.1073(1) 1. 0 d
O5 O2- 6 c 0.613(1) 0.252(1) 0.1140(1) 1. 0 d
O6 O2- 6 c 0.120(1) 0.197(1) 0.0357(1) 1. 1 d
H1 H1+ 6 c 0.147(3) 0.387(2) 0.0379(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Al3+ 3.000
Mg2+ 2.000
Si4+ 4.000
O2- -2.000
H1+ 1.000
_cod_duplicate_entry 1100016
|
1101034.cif | #------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/10/1101034.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101034
loop_
_publ_author_name
'Pavese, A'
'Ferraris, G'
'Prencipe, M'
'Ibberson, R'
_publ_section_title
;
Cation site ordering in phengite 3T from the Dora-Maira massif (western
Alps): a variable-temperature neutron powder diffraction study
;
_journal_name_full 'European Journal of Mineralogy'
_journal_page_first 1183
_journal_page_last 1190
_journal_volume 9
_journal_year 1997
_chemical_formula_sum 'Al1.848 H2 K Mg0.58 O12 Si3.572'
_chemical_name_mineral 'Phengite 3T'
_chemical_name_systematic
;
Potassium magnesium aluminium silicon oxide hydroxide *
;
_space_group_IT_number 151
_symmetry_cell_setting trigonal
_symmetry_Int_Tables_number 151
_symmetry_space_group_name_Hall 'P 31 2 (0 0 4)'
_symmetry_space_group_name_H-M 'P 31 1 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 5.23169(2)
_cell_length_b 5.23169(2)
_cell_length_c 30.1227(2)
_cell_volume 714.0
_refine_ls_R_factor_all 0.05
_cod_original_formula_sum 'H2 Al1.848 K Mg.58 O12 Si3.572'
_cod_database_code 1101034
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,1/3+z
y-x,-x,2/3+z
x,x-y,-z
-y,-x,2/3-z
y-x,y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K1 K1+ 3 b 0.127(2) 0.254(3) 0.1667 1. 0 d
Al1 Al3+ 3 a 0.454(3) 0.227(2) 0. 0.95(6) 0 d
Mg1 Mg2+ 3 a 0.454(3) 0.227(2) 0. 0.05(6) 0 d
Al2 Al3+ 3 a 0.780(3) 0.890(2) 0. 0.47(6) 0 d
Mg2 Mg2+ 3 a 0.780(3) 0.890(2) 0. 0.53(5) 0 d
Si1 Si4+ 6 c 0.791(2) 0.583(2) 0.0922(2) 0.786 0 d
Al3 Al3+ 6 c 0.791(2) 0.583(2) 0.0922(2) 0.214 0 d
Si2 Si4+ 6 c 0.472(2) 0.923(2) 0.0868(3) 1. 0 d
O1 O2- 6 c 0.750(2) 0.565(2) 0.0342(2) 1. 0 d
O2 O2- 6 c 0.492(1) 0.929(2) 0.0378(2) 1. 0 d
O3 O2- 6 c 0.638(1) 0.763(1) 0.1115(1) 1. 0 d
O4 O2- 6 c -1. -1. -1. 1. 0 dum
O5 O2- 6 c 0.602(2) 0.240(2) 0.1129(2) 1. 0 d
O6 O2- 6 c 0.124(2) 0.199(2) 0.0351(1) 1. 1 d
H1 H1+ 6 c 0.147(3) 0.387(2) 0.0379(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
K1+ 1.000
Al3+ 3.000
Mg2+ 2.000
Si4+ 4.000
O2- -2.000
H1+ 1.000
_cod_duplicate_entry 1100017
|
1101035.cif | #------------------------------------------------------------------------------
#$Date: 2017-10-13 02:32:00 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/10/1101035.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101035
loop_
_publ_author_name
'Donaldson, J. D.'
'Moser, W.'
'Simpson, W. B.'
_publ_section_title
;
178. Red tin(II) oxide
;
_journal_coden_ASTM JCSOA9
_journal_name_full 'Journal of the Chemical Society'
_journal_page_first 839
_journal_page_last 841
_journal_paper_doi 10.1039/jr9610000839
_journal_year 1961
_chemical_formula_structural 'Sn O'
_chemical_formula_sum 'O Sn'
_chemical_name_systematic 'Tin (II) oxide - red modification'
_space_group_IT_number 36
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 36
_symmetry_space_group_name_Hall 'C 2c -2'
_symmetry_space_group_name_H-M 'C m c 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 5.00(1)
_cell_length_b 5.72(1)
_cell_length_c 11.12(2)
_cell_volume 318.0
_cod_database_code 1101035
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,z
-x,-y,1/2+z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,z
1/2-x,1/2-y,1/2+z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sn1 Sn2+ 4 a 0. 0. 0. 1. 0 d
Sn2 Sn2+ 4 a 0. 0.441 0.254 1. 0 d
O1 O2- 8 b 0.18 0.25 0.38 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sn2+ 2.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 8187518
|
1101036.cif | #------------------------------------------------------------------------------
#$Date: 2023-04-06 15:31:51 +0300 (Thu, 06 Apr 2023) $
#$Revision: 282478 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/10/1101036.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101036
loop_
_publ_author_name
'Il'inets, A. M.'
'Nevskii, N. N.'
'Ilyukhin, V. V.'
'Bikbau, M. Y.'
'Belov, N. V.'
_publ_section_title
;
The crystal structure of \a'-modification of dicalcium silicate
Ca(Ca, Sr)SiO~4~
;
_journal_coden_ASTM DANKAS
_journal_name_full 'Doklady Akademii Nauk SSSR'
_journal_page_first 641
_journal_page_last 644
_journal_volume 267
_journal_year 1982
_chemical_formula_structural 'CA SR SI O4'
_chemical_formula_sum 'Ca O4 Si Sr'
_chemical_name_systematic 'CALCIUM STRONTIUM SILICATE'
_space_group_IT_number 33
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 33
_symmetry_space_group_name_Hall 'P 2c -2n'
_symmetry_space_group_name_H-M 'P n a 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 12
_cell_length_a 20.871(2)
_cell_length_b 9.496(1)
_cell_length_c 5.600(1)
_cell_volume 1109.9
_database_code_amcsd 0018223
_refine_ls_R_factor_all 0.07
_cod_duplicate_entry 1100022
_cod_database_code 1101036
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sr1 Sr2+ 4 a 0.279(1) 0.421(2) 0.740(3) 1. 0 d
Sr2 Sr2+ 4 a 0.445(1) 0.078(2) 0.766(3) 1. 0 d
Sr3 Sr2+ 4 a 0.111(1) 0.078(2) 0.752(3) 1. 0 d
Ca1 Ca2+ 4 a 0.001(1) 0.200(2) 0.267(3) 1. 0 d
Ca2 Ca2+ 4 a 0.335(1) 0.200(2) 0.237(3) 1. 0 d
Ca3 Ca2+ 4 a 0.168(1) 0.299(2) 0.246(3) 1. 0 d
Si1 Si4+ 4 a 0.259(2) 0.083(5) 0.740(7) 1. 0 d
Si2 Si4+ 4 a 0.427(2) 0.416(5) 0.749(7) 1. 0 d
Si3 Si4+ 4 a 0.092(2) 0.416(5) 0.760(7) 1. 0 d
O1 O2- 4 a 0.111(2) 0.065(5) 0.318(7) 1. 0 d
O2 O2- 4 a 0.445(2) 0.067(5) 0.322(7) 1. 0 d
O3 O2- 4 a 0.249(2) 0.194(5) 0.531(7) 1. 0 d
O4 O2- 4 a 0.065(2) 0.328(5) 0.987(7) 1. 0 d
O5 O2- 4 a 0.227(2) 0.156(5) 0.981(7) 1. 0 d
O6 O2- 4 a 0.083(2) 0.309(5) 0.542(7) 1. 0 d
O7 O2- 4 a 0.281(2) 0.436(5) 0.3 1. 0 d
O8 O2- 4 a 0.333(2) 0.061(5) 0.820(7) 1. 0 d
O9 O2- 4 a 0.166(2) 0.431(5) 0.813(7) 1. 0 d
O10 O2- 4 a 0.403(2) 0.328(5) 0.978(7) 1. 0 d
O11 O2- 4 a 0.002(2) 0.056(5) 0.753(7) 1. 0 d
O12 O2- 4 a 0.403(2) 0.341(5) 0.500(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
Ca2+ 2.000
Si4+ 4.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018223
|
1101037.cif | #------------------------------------------------------------------------------
#$Date: 2017-08-25 16:19:04 +0300 (Fri, 25 Aug 2017) $
#$Revision: 199948 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/10/1101037.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101037
loop_
_publ_author_name
'Catti, M.'
'Gazzoni, G.'
'Ivaldi, G.'
_publ_section_title
;
Order-disorder in the \a'-(Ca,Sr)~2~SiO~4~ solid solution: a structural and
statistical-thermodynamic analysis
;
_journal_issue 6
_journal_name_full
;
Acta Crystallographica, Section B: Structural Science
;
_journal_page_first 537
_journal_page_last 544
_journal_paper_doi 10.1107/s0108768184002652
_journal_volume 40
_journal_year 1984
_chemical_formula_structural 'Ca1.5 Sr.5 Si O4'
_chemical_formula_sum 'Ca1.5 O4 Si Sr0.5'
_chemical_name_systematic 'Calcium strontium silicate (1.5/.5/1)'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2bc 2a'
_symmetry_space_group_name_H-M 'P m n b'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.647(1)
_cell_length_b 7.037(1)
_cell_length_c 9.644(2)
_cell_volume 383.2
_refine_ls_R_factor_all 0.049
_cod_duplicate_entry 1100023
_cod_original_formula_sum 'Ca1.5 O4 Si Sr.5'
_cod_database_code 1101037
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
1/2+x,-y,-z
-x,1/2-y,1/2+z
-x,-y,-z
1/2+x,1/2-y,1/2+z
1/2-x,y,z
x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ca1 Ca2+ 8 d 0.2708(3) 0.3355(1) 0.57563(8) 0.276(4) 0 d
Sr1 Sr2+ 8 d 0.2708(3) 0.3355(1) 0.57563(8) 0.224 0 d
Ca2 Ca2+ 8 d 0.2734(3) -0.0068(2) 0.2977(1) 0.474 0 d
Sr2 Sr2+ 8 d 0.2734(3) -0.0068(2) 0.2977(1) 0.026 0 d
Si1 Si4+ 4 c 0.25 0.7796(2) 0.5851(2) 1. 0 d
O1 O2- 8 d 0.312(1) 1.0056(8) 0.5521(5) 0.5 0 d
O2 O2- 8 d 0.192(1) 0.6613(8) 0.4356(5) 0.5 0 d
O3 O2- 8 d 0.485(2) 0.686(1) 0.654(1) 0.5 0 d
O4 O2- 8 d 0.020(2) 0.745(1) 0.6928(9) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Sr2+ 2.000
Si4+ 4.000
O2- -2.000
|
1101038.cif | #------------------------------------------------------------------------------
#$Date: 2017-08-25 16:19:04 +0300 (Fri, 25 Aug 2017) $
#$Revision: 199948 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/10/1101038.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101038
loop_
_publ_author_name
'Catti, M.'
'Gazzoni, G.'
'Ivaldi, G.'
_publ_section_title
;
Order-disorder in the \a'-(Ca,Sr)~2~SiO~4~ solid solution: a structural and
statistical-thermodynamic analysis
;
_journal_issue 6
_journal_name_full
;
Acta Crystallographica, Section B: Structural Science
;
_journal_page_first 537
_journal_page_last 544
_journal_paper_doi 10.1107/s0108768184002652
_journal_volume 40
_journal_year 1984
_chemical_formula_structural 'Ca1.8 Sr.2 Si O4'
_chemical_formula_sum 'Ca1.8 O4 Si Sr0.2'
_chemical_name_systematic 'Calcium strontium silicate (1.8/.2/1)'
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_symmetry_space_group_name_Hall '-P 2bc 2a'
_symmetry_space_group_name_H-M 'P m n b'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.647(1)
_cell_length_b 7.037(1)
_cell_length_c 9.644(2)
_cell_volume 383.2
_refine_ls_R_factor_all 0.03
_cod_duplicate_entry 1100024
_cod_original_formula_sum 'Ca1.8 O4 Si Sr.2'
_cod_database_code 1101038
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
1/2+x,-y,-z
-x,1/2-y,1/2+z
-x,-y,-z
1/2+x,1/2-y,1/2+z
1/2-x,y,z
x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ca1 Ca2+ 8 d 0.2717(6) 0.33564(8) 0.57308(6) 0.410(5) 0 d
Sr1 Sr2+ 8 d 0.2717(6) 0.33564(8) 0.57308(6) 0.09 0 d
Ca2 Ca2+ 8 d 0.2716(7) -0.00754(8) 0.29688(6) 0.49 0 d
Sr2 Sr2+ 8 d 0.2716(7) -0.00754(8) 0.29688(6) 0.01 0 d
Si1 Si4+ 4 c 0.25 0.7811(1) 0.58534(8) 1. 0 d
O1 O2- 8 d 0.3087(5) 1.0077(4) 0.5502(3) 0.5 0 d
O2 O2- 8 d 0.1811(6) 0.6598(4) 0.4375(3) 0.5 0 d
O3 O2- 8 d 0.4899(7) 0.6870(7) 0.6509(4) 0.5 0 d
O4 O2- 8 d 0.0246(6) 0.7478(5) 0.6987(4) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Sr2+ 2.000
Si4+ 4.000
O2- -2.000
|
1101039.cif | #------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/10/1101039.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101039
loop_
_publ_author_name
'Bernal, J. D.'
'Djatlowa, E.'
'Kasarnowsky, I.'
'Reichstein, S.'
'Ward, A. G.'
_publ_section_title
;
The Structure of Strontium and Barium Peroxides, Sr O~2~ and Ba O~2~
;
_journal_name_full 'Zeitschrift f\"ur Kristallographie'
_journal_page_first 344
_journal_page_last 354
_journal_volume 92
_journal_year 1935
_chemical_formula_structural 'Sr O2'
_chemical_formula_sum 'O2 Sr'
_chemical_name_systematic 'Strontium peroxide'
_space_group_IT_number 139
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 139
_symmetry_space_group_name_Hall '-I 4 2'
_symmetry_space_group_name_H-M 'I 4/m m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.55
_cell_length_b 3.55
_cell_length_c 6.55
_cell_volume 82.5
_exptl_crystal_density_meas 4.45
_cod_depositor_comments
;
The _journal_name_full tag was restored consulting three
souces containing references to the original paper:
1. Structure Types. Part 10: Space Groups (140) I4/mcm -- (136) P42/mnm.
Volume 43A10 2011. Editors: P. Villars, K. Cenzual.
ISBN: 978-3-642-19661-4-978-3-642-19662-1. Found via google books.
2. 24 Bernal JD, Djatlowa E, Kasarnowsky I, Reichstein S, Ward AG
The structure of Strontium and Barium Peroxides Sr0(2) and Ba0(2)
ZEITSCHRIFT FUR KRISTALLOGRAPHIE. 1935 DEC; 92 (5/6): 344-354.
Online publication list of Bernal J. D.
http://garfield.library.upenn.edu/histcomp/franklin-bernal-watson-crick/tg/3.html
3. Proceedings of the Chemical Society.
J. Chem. Soc., 1936, A001-A088
DOI: 10.1039/JR93600BA001
;
_cod_database_code 1101039
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,z
x,-y,z
-y,x,z
y,-x,z
y,x,z
-y,-x,z
-x,-y,-z
x,y,-z
x,-y,-z
-x,y,-z
y,-x,-z
-y,x,-z
-y,-x,-z
y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
1/2-x,1/2+y,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sr1 Sr2+ 2 a 0. 0. 0. 1. 0 d
O1 O1- 4 e 0. 0. 0.397 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
O1- -1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 14123
_cod_duplicate_entry 1010114
|
1101040.cif | #------------------------------------------------------------------------------
#$Date: 2017-10-13 02:32:00 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/10/1101040.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101040
loop_
_publ_author_name
'Primak, W'
'Kaufman, H'
'Ward, R'
_publ_section_title
;
X-Ray Diffraction Studies of Systems Involved in the Preparation of
Alkaline Earth Sulfide and Selenide Phosphors
;
_journal_name_full 'Journal of the American Chemical Society'
_journal_page_first 2043
_journal_page_last 2046
_journal_paper_doi 10.1021/ja01186a018
_journal_volume 70
_journal_year 1948
_chemical_formula_structural 'Sr O'
_chemical_formula_sum 'O Sr'
_chemical_name_systematic 'Strontium oxide'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.1396
_cell_length_b 5.1396
_cell_length_c 5.1396
_cell_volume 135.8
_cod_duplicate_entry 1100027
_cod_database_code 1101040
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
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-y,x,-z
-z,y,-x
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-y,-z,x
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-x,-z,y
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-z,x,y
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x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
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1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sr1 Sr2+ 4 a 0. 0. 0. 1. 0 d
O1 O2- 4 b 0.5 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sr2+ 2.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 66603
|
1101041.cif | #------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/10/1101041.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101041
loop_
_publ_author_name
'Lobier, G.'
'Marcon, J. P.'
_publ_section_title
;
Etude et structure d'une nouvelle phase du sous-nitrure de titane Ti~2~N
;
_journal_name_full
;
Comptes rendus hebdomadaires des s\'eances de l'Acad\'emie des sciences.
S\'erie C, Sciences chimiques
;
_journal_page_first 1132
_journal_page_last 1135
_journal_volume 268
_journal_year 1969
_chemical_formula_structural 'Ti2 N'
_chemical_formula_sum 'N Ti2'
_chemical_name_systematic 'Titanium nitride (2/1) - $-alpha'
_space_group_IT_number 141
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-I 4bd 2'
_symmetry_space_group_name_H-M 'I 41/a m d :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 4.140(2)
_cell_length_b 4.140(2)
_cell_length_c 8.805(5)
_cell_volume 150.9
_refine_ls_R_factor_all 0.049
_cod_depositor_comments
;
Moving commented out bibliographic information underneath this tag to retain
it from be removed by cif_filter.
#_journal_name_full
#;
#Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
#Kristallchemie
#;
##_journal_volume 90
##_journal_year 1935
##_journal_page_first 120
##_journal_page_last 142
##_publ_section_title
##;
##Geometrical and optical properties, and crystal structure of tenorite
##;
##loop_
##_publ_author_name
## 'Tunell, G'
## 'Posnjak, E'
## 'Ksanda, C J'
##_chemical_name_systematic 'Copper oxide'
##_chemical_name_mineral 'Tenorite'
Antanas Vaitkus, 2014-02-19
;
_cod_original_sg_symbol_H-M 'I 41/a m d Z'
_cod_database_code 1101041
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
1/4+y,1/4+x,3/4+z
1/4+y,1/4-x,3/4+z
-x,y,z
-x,1/2-y,z
3/4-y,1/4+x,3/4+z
3/4-y,1/4-x,3/4+z
-x,-y,-z
-x,1/2+y,-z
3/4-y,3/4-x,1/4-z
3/4-y,3/4+x,1/4-z
x,-y,-z
x,1/2+y,-z
1/4+y,3/4-x,1/4-z
1/4+y,3/4+x,1/4-z
1/2+x,1/2+y,1/2+z
1/2+x,-y,1/2+z
3/4+y,3/4+x,1/4+z
3/4+y,3/4-x,1/4+z
1/2-x,1/2+y,1/2+z
1/2-x,-y,1/2+z
1/4-y,3/4+x,1/4+z
1/4-y,3/4-x,1/4+z
1/2-x,1/2-y,1/2-z
1/2-x,y,1/2-z
1/4-y,1/4-x,3/4-z
1/4-y,1/4+x,3/4-z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
3/4+y,1/4-x,3/4-z
3/4+y,1/4+x,3/4-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ti1 Ti0 8 e 0. 0.25 0.140(3) 1. 0 d
N1 N0 4 b 0. 0.25 0.375 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti0 0.000
N0 0.000
_cod_duplicate_entry 1100029
|
1101042.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-01 19:48:38 +0300 (Fri, 01 Sep 2017) $
#$Revision: 200073 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/10/1101042.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101042
loop_
_publ_author_name
'Christensen, A. N.'
'Alamo, A.'
'Landesman, J. P.'
_publ_section_title
;
Structure of vacancy-ordered titanium heminitride \d'-Ti~2~N by
powder neutron diffraction
;
_journal_coden_ASTM ACSCEE
_journal_issue 7
_journal_name_full
;
Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first 1009
_journal_page_last 1011
_journal_paper_doi 10.1107/s0108270185006370
_journal_volume 41
_journal_year 1985
_chemical_formula_structural 'Ti2 N'
_chemical_formula_sum 'N Ti2'
_chemical_name_systematic 'Titanium nitride - \d''
_space_group_IT_number 141
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-I 4bd 2'
_symmetry_space_group_name_H-M 'I 41/a m d :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 4.1493(2)
_cell_length_b 4.1493
_cell_length_c 8.7858(5)
_cell_volume 151.3
_refine_ls_R_factor_all 0.061
_cod_duplicate_entry 1100030
_cod_original_sg_symbol_H-M 'I 41/a m d Z'
_cod_database_code 1101042
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
1/4+y,1/4+x,3/4+z
1/4+y,1/4-x,3/4+z
-x,y,z
-x,1/2-y,z
3/4-y,1/4+x,3/4+z
3/4-y,1/4-x,3/4+z
-x,-y,-z
-x,1/2+y,-z
3/4-y,3/4-x,1/4-z
3/4-y,3/4+x,1/4-z
x,-y,-z
x,1/2+y,-z
1/4+y,3/4-x,1/4-z
1/4+y,3/4+x,1/4-z
1/2+x,1/2+y,1/2+z
1/2+x,-y,1/2+z
3/4+y,3/4+x,1/4+z
3/4+y,3/4-x,1/4+z
1/2-x,1/2+y,1/2+z
1/2-x,-y,1/2+z
1/4-y,3/4+x,1/4+z
1/4-y,3/4-x,1/4+z
1/2-x,1/2-y,1/2-z
1/2-x,y,1/2-z
1/4-y,1/4-x,3/4-z
1/4-y,1/4+x,3/4-z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
3/4+y,1/4-x,3/4-z
3/4+y,1/4+x,3/4-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ti1 Ti0 8 e 0. 0.75 0.8890(3) 1. 0 d
N1 N0 4 a 0. 0.75 0.125 0.932(2) 0 d
N2 N0 4 b 0. 0.75 0.625 0.068(2) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti0 0.000
N0 0.000
|
1101043.cif | #------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/10/1101043.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101043
loop_
_publ_author_name
'Holmberg, B'
_publ_section_title
;
Structural Studies on the Titanium-Nitrogen System
;
_journal_name_full
;
Acta Chemica Scandinavica
;
_journal_page_first 1255
_journal_page_last 1261
_journal_volume 16
_journal_year 1962
_chemical_formula_structural 'Ti2 N'
_chemical_formula_sum 'N Ti2'
_chemical_name_systematic 'Titanium nitride (2/1)'
_space_group_IT_number 136
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 136
_symmetry_space_group_name_Hall '-P 4n 2n'
_symmetry_space_group_name_H-M 'P 42/m n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 4.9452
_cell_length_b 4.9452
_cell_length_c 3.0342
_cell_volume 74.2
_exptl_crystal_density_meas 4.86
_refine_ls_R_factor_all 0.094
_cod_database_code 1101043
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
-x,-y,-z
x,y,-z
1/2-x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
y,x,z
-y,-x,z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
-y,-x,-z
y,x,-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ti1 Ti2+ 4 f 0.296(1) 0.296(1) 0. 1. 0 d
N1 N3- 2 a 0. 0. 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti2+ 1.500
N3- -3.000
_cod_duplicate_entry 1100031
|
1101044.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-03 02:25:32 +0300 (Sun, 03 Sep 2017) $
#$Revision: 200137 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/10/1101044.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101044
loop_
_publ_author_name
'Lengauer, Walter'
_publ_section_title
;
The crystal structure of \h-Ti~3~N~2-x~: An additonal new phase in the
Ti-N system
;
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 127
_journal_page_last 134
_journal_paper_doi 10.1016/0022-5088(86)90087-1
_journal_volume 125
_journal_year 1986
_chemical_formula_structural 'Ti3 N1.29'
_chemical_formula_sum 'N1.29 Ti3'
_chemical_name_systematic 'Titanium nitride (3/1.29) - \h'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 2.9809(4)
_cell_length_b 2.9809(4)
_cell_length_c 21.6642(85)
_cell_volume 170.5
_refine_ls_R_factor_all 0.117
_cod_duplicate_entry 1100032
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_database_code 1101044
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ti1 Ti0 6 c 0. 0. 0.2222 1. 0 d
Ti2 Ti0 3 a 0. 0. 0. 1. 0 d
N1 N0 6 c 0. 0. 0.3889 0.43 0 d
N2 N0 3 b 0. 0. 0.5 0.43 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti0 0.000
N0 0.000
|
1101045.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101045.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101045
loop_
_publ_author_name
'Ehrlich, P'
'Juza, R'
_publ_section_title
;
Review of German Science, 1939-1946, Inorganic Chemistry.
;
_journal_name_full 'Fiat Review of German Science'
_journal_page_first 64
_journal_page_last 64
_journal_volume 2
_journal_year 1948
_chemical_formula_structural 'Ti N'
_chemical_formula_sum 'N Ti'
_chemical_name_mineral Osbornite
_chemical_name_systematic 'Titanium(III) nitride'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 4.244
_cell_length_b 4.244
_cell_length_c 4.244
_cell_volume 76.4
_cod_database_code 1101045
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
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1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ti1 Ti3+ 4 a 0. 0. 0. 1. 0 d
N1 N3- 4 b 0.5 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti3+ 3.000
N3- -3.000
|
1101046.cif | #------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/10/1101046.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101046
loop_
_publ_author_name
'Christensen, A N'
_publ_section_title
;
The temperature factor parameters of some transition metal carbides and
nitrides by single crystal X-ray and neutron diffraction
;
_journal_name_full 'Acta Physicochimica (USSR)'
_journal_page_first 89
_journal_page_last 90
_journal_volume 32
_journal_year 1978
_chemical_formula_structural 'Ti N.90'
_chemical_formula_sum 'N0.9 Ti'
_chemical_name_mineral Osbornite
_chemical_name_systematic 'Titanium nitride (1/0.9)'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 4.239(1)
_cell_length_b 4.239(1)
_cell_length_c 4.239(1)
_cell_volume 76.2
_refine_ls_R_factor_all 0.036
_cod_original_formula_sum 'N.9 Ti'
_cod_database_code 1101046
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
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z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ti1 Ti0 4 a 0. 0. 0. 1. 0 d
N1 N0 4 b 0.5 0.5 0.5 0.9 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti0 0.000
N0 0.000
_cod_duplicate_entry 1100037
|
1101047.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-30 05:16:04 +0300 (Wed, 30 Mar 2016) $
#$Revision: 180595 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101047.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101047
loop_
_publ_author_name
'Lengauer, W.'
'Ettmayer, P.'
_publ_section_title
;
The crystal structure of a new phase in the titanium-nitrogen system
;
_journal_coden_ASTM JCOMAH
_journal_name_full 'Journal of the Less-Common Metals'
_journal_page_first 153
_journal_page_last 159
_journal_paper_doi 10.1016/0022-5088(86)90637-5
_journal_volume 120
_journal_year 1986
_chemical_formula_structural 'Ti4 N2.333'
_chemical_formula_sum 'N2.333 Ti4'
_chemical_name_mineral Osbornite
_chemical_name_systematic 'Titanium nitride (4/2.33) - \z'
_space_group_IT_number 166
_symmetry_cell_setting trigonal
_symmetry_space_group_name_Hall '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 2.9795
_cell_length_b 2.9795
_cell_length_c 28.96492
_cell_volume 227.8
_refine_ls_R_factor_all 0.092
_cod_original_sg_symbol_H-M 'R -3 m H'
_cod_database_code 1101047
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
-x,-y,-z
y,y-x,-z
x-y,x,-z
y,x,-z
-x,y-x,-z
x-y,-y,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+z
1/3-x,2/3-y,2/3-z
2/3-x,1/3-y,1/3-z
1/3+y,2/3-x+y,2/3-z
2/3+y,1/3-x+y,1/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x-y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ti1 Ti0 6 c 0. 0. 0.1255 1. 0 d
Ti2 Ti0 6 c 0. 0. 0.291 1. 0 d
N1 N0 6 c 0. 0. 0.415 0.583 0 d
N2 N0 3 a 0. 0. 0. 0.583 0 d
N3 N0 3 b 0. 0. 0.5 0.583 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti0 0.000
N0 0.000
|
1101048.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101048.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101048
loop_
_publ_author_name
'Nagakura, S'
'Kusunoki, T'
_publ_section_title
;
Structure of Ti Nx studied by electron diffraction and microscopy
;
_journal_name_full 'Journal of Applied Crystallography'
_journal_page_first 52
_journal_page_last 56
_journal_paper_doi 10.1107/S0021889877012795
_journal_volume 10
_journal_year 1977
_chemical_formula_structural 'Ti N0.61'
_chemical_formula_sum 'N0.61 Ti'
_chemical_name_systematic 'Titanium nitride (1/0.61) - $-alpha'
_space_group_IT_number 141
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall 'I 4bw 2bw -1bw'
_symmetry_space_group_name_H-M 'I 41/a m d :1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 4.198(2)
_cell_length_b 4.198(2)
_cell_length_c 8.591(5)
_cell_volume 151.4
_cod_duplicate_entry 1100041
_cod_original_sg_symbol_H-M 'I 41/a m d S'
_cod_original_formula_sum 'N.61 Ti'
_cod_database_code 1101048
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,1/2+y,1/4-z
-x,1/2-y,1/4-z
-x,y,z
x,-y,z
-x,1/2+y,1/4-z
x,1/2-y,1/4-z
y,x,-z
-y,-x,-z
y,1/2+x,1/4+z
-y,1/2-x,1/4+z
-y,x,-z
y,-x,-z
-y,1/2+x,1/4+z
y,1/2-x,1/4+z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2+x,y,3/4-z
1/2-x,-y,3/4-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,y,3/4-z
1/2+x,-y,3/4-z
1/2+y,1/2+x,1/2-z
1/2-y,1/2-x,1/2-z
1/2+y,x,3/4+z
1/2-y,-x,3/4+z
1/2-y,1/2+x,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,x,3/4+z
1/2+y,-x,3/4+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ti1 Ti0 8 e 0. 0. 0.268(3) 1. 0 d
N1 N0 4 a 0. 0. 0. 1. 0 d
N2 N0 4 b 0. 0. 0.5 0.22 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti0 0.000
N0 0.000
|
1101049.cif | #------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/10/1101049.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101049
loop_
_publ_author_name
'Watanab\'e, D.'
'Castles, J. R.'
'Jostsons, A.'
'Malin, A. S.'
_publ_section_title 'The ordered structure of TiO'
_journal_coden_ASTM ACCRA9
_journal_issue 2
_journal_name_full 'Acta Crystallographica'
_journal_page_first 307
_journal_page_last 313
_journal_paper_doi 10.1107/s0365110x67002634
_journal_volume 23
_journal_year 1967
_chemical_formula_structural 'Ti O'
_chemical_formula_sum 'O Ti'
_chemical_name_systematic 'Titanium oxide (1/1)'
_space_group_IT_number 12
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 12
_symmetry_space_group_name_Hall '-A 2'
_symmetry_space_group_name_H-M 'A 1 1 2/m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 107.53(5)
_cell_formula_units_Z 10
_cell_length_a 5.855(3)
_cell_length_b 9.340(5)
_cell_length_c 4.142(2)
_cell_volume 216.0
_exptl_crystal_density_meas 4.91
_cod_database_code 1101049
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,-y,-z
x,y,-z
x,1/2+y,1/2+z
-x,1/2-y,1/2+z
-x,1/2-y,1/2-z
x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ti1 Ti0 2 c 0.5 0. 0. 1. 0 d
Ti2 Ti0 4 i 0.164(5) 0.336(3) 0. 1. 0 d
Ti3 Ti0 4 i 0.6666(5) 0.340(2) 0. 1. 0 d
O1 O0 4 i 0.324(16) 0.181(9) 0. 1. 0 d
O2 O0 4 i 0.819(16) 0.165(10) 0. 1. 0 d
O3 O0 2 b 0. 0.5 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ti0 0.000
O0 0.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 8466200
_cod_duplicate_entry 1100042
|
1101050.cif | #------------------------------------------------------------------------------
#$Date: 2016-01-25 03:10:33 +0200 (Mon, 25 Jan 2016) $
#$Revision: 174986 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101050.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101050
loop_
_publ_author_name
'Jumpertz, E. A.'
_publ_section_title
;
Electron-density distribution in zinc blende
;
_journal_name_full
;
Zeitschrift f\"ur Elektrochemie und angewandte physikalische Chemie
;
_journal_page_first 419
_journal_page_last 425
_journal_volume 59
_journal_year 1955
_chemical_formula_sum 'S Zn'
_chemical_name_mineral Sphalerite
_chemical_name_systematic 'Zinc sulfide'
_space_group_IT_number 216
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 216
_symmetry_space_group_name_Hall 'F -4 2 3'
_symmetry_space_group_name_H-M 'F -4 3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.4145(90)
_cell_length_b 5.4145(90)
_cell_length_c 5.4145(90)
_cell_volume 158.7
_exptl_crystal_density_meas 3.9
_cod_duplicate_entry 1100043
_cod_database_code 1101050
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Zn1 Zn2+ 4 a 0. 0. 0. 1. 0 d
S1 S2- 4 c 0.25 0.25 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zn2+ 2.000
S2- -2.000
|
1101051.cif | #------------------------------------------------------------------------------
#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/10/1101051.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101051
loop_
_publ_author_name
'Kisi, E. H.'
'Elcombe, M. M.'
_publ_section_title
;
u parameters for the wurtzite structure of ZnS and ZnO using powder
neutron diffraction
;
_journal_coden_ASTM ACSCEE
_journal_issue 12
_journal_name_full
;
Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first 1867
_journal_page_last 1870
_journal_paper_doi 10.1107/s0108270189004269
_journal_volume 45
_journal_year 1989
_chemical_formula_structural 'Zn S'
_chemical_formula_sum 'S Zn'
_chemical_name_mineral Wurtzite
_chemical_name_systematic 'Zinc sulfide'
_space_group_IT_number 186
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 186
_symmetry_space_group_name_Hall 'P 6c -2c'
_symmetry_space_group_name_H-M 'P 63 m c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 3.8227(1)
_cell_length_b 3.8227(1)
_cell_length_c 6.2607(1)
_cell_volume 79.2
_exptl_crystal_density_meas 4.09
_refine_ls_R_factor_all 0.0575
_cod_database_code 1101051
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
y-x,y,z
x,x-y,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Zn1 Zn2+ 2 b 0.3333 0.6667 0. 1. 0 d
S1 S2- 2 b 0.3333 0.6667 0.3748(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zn2+ 2.000
S2- -2.000
_cod_duplicate_entry 1100044
|
1101052.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101052.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101052
loop_
_publ_author_name
'Sawsan Salameh'
'Mohammad Abul-Haj'
'Miguel Quir\'os'
'Juan M. Salas'
_journal_name_full 'European Journal of Inorganic Chemistry'
_journal_page_first 2779
_journal_page_last 2782
_journal_year 2005
_chemical_formula_sum 'C40 H72 N40 Ni9 O42'
_chemical_formula_weight 2313.77
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_cell_angle_alpha 65.9660(10)
_cell_angle_beta 83.2870(10)
_cell_angle_gamma 86.0430(10)
_cell_formula_units_Z 2
_cell_length_a 11.0481(5)
_cell_length_b 18.2700(8)
_cell_length_c 21.3860(9)
_cell_measurement_reflns_used 8147
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 27.72
_cell_measurement_theta_min 2.22
_cell_volume 3914.4(3)
_diffrn_ambient_temperature 100(2)
_diffrn_detector_area_resol_mean 66.06
_diffrn_measurement_device_type 'Bruker SMART APEX CCD system'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0461
_diffrn_reflns_av_sigmaI/netI 0.0657
_diffrn_reflns_limit_h_max 14
_diffrn_reflns_limit_h_min -14
_diffrn_reflns_limit_k_max 24
_diffrn_reflns_limit_k_min -23
_diffrn_reflns_limit_l_max 28
_diffrn_reflns_limit_l_min -28
_diffrn_reflns_number 45862
_diffrn_reflns_theta_max 28.45
_diffrn_reflns_theta_min 1.25
_diffrn_standards_decay_% 0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_number 281
_exptl_absorpt_coefficient_mu 2.237
_exptl_absorpt_correction_T_max 0.8775
_exptl_absorpt_correction_T_min 0.6667
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details ?
_exptl_crystal_colour 'greenish blue'
_exptl_crystal_density_diffrn 1.963
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description 'irregularly shaped block'
_exptl_crystal_F_000 2360
_exptl_crystal_size_max 0.28
_exptl_crystal_size_mid 0.15
_exptl_crystal_size_min 0.06
_refine_ls_extinction_coef ?
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.006
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 1137
_refine_ls_number_reflns 17819
_refine_ls_number_restraints 12
_refine_ls_restrained_S_all 1.008
_refine_ls_R_factor_all 0.1142
_refine_ls_R_factor_gt 0.0808
_refine_ls_shift/su_max 0.269
_refine_ls_shift/su_mean 0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1300P)^2^+20.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.2202
_refine_ls_wR_factor_ref 0.2454
_reflns_number_gt 12041
_reflns_number_total 17819
_reflns_threshold_expression >2sigma(I)
_cod_database_code 1101052
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1A Ni 0.0000 0.5000 0.5000 0.0190(2) Uani 1 2 d S . .
Ni2A Ni 0.03973(7) 0.68484(5) 0.34406(4) 0.01947(18) Uani 1 1 d . . .
Ni3A Ni 0.09435(9) 0.85454(5) 0.30989(4) 0.0289(2) Uani 1 1 d . . .
Ni4A Ni -0.11395(8) 0.79637(5) 0.23763(4) 0.0287(2) Uani 1 1 d . . .
Ni5A Ni 0.19509(9) 0.74489(5) 0.20671(4) 0.0319(2) Uani 1 1 d . . .
O1 O -0.0549(4) 0.7904(3) 0.3248(2) 0.0255(10) Uani 1 1 d . . .
H1 H -0.1189 0.7915 0.3616 0.031 Uiso 1 1 d R . .
O2 O 0.1828(4) 0.7604(3) 0.2964(2) 0.0265(10) Uani 1 1 d . . .
H2 H 0.2583 0.7428 0.3208 0.032 Uiso 1 1 d R . .
O3 O 0.0213(4) 0.7119(3) 0.2412(2) 0.0285(10) Uani 1 1 d . . .
H3 H -0.0043 0.6662 0.2320 0.034 Uiso 1 1 d R . .
N1M N -0.0021(7) 0.9561(4) 0.3052(4) 0.0483(19) Uani 1 1 d . . .
N2M N 0.2563(8) 0.9147(5) 0.2838(5) 0.071(3) Uani 1 1 d . . .
O1M O -0.1604(6) 0.8119(4) 0.1409(3) 0.0526(16) Uani 1 1 d . . .
O2M O -0.2477(6) 0.8827(3) 0.2342(3) 0.0499(15) Uani 1 1 d . . .
O3M O 0.3666(6) 0.7911(4) 0.1695(4) 0.079(3) Uani 1 1 d . . .
O4M O 0.1890(8) 0.7246(5) 0.1180(3) 0.087(3) Uani 1 1 d . . .
N1A N 0.0645(5) 0.6777(3) 0.4392(3) 0.0215(11) Uani 1 1 d . . .
N2A N 0.0495(5) 0.6091(3) 0.4985(2) 0.0204(10) Uani 1 1 d . . .
C3A C 0.0700(6) 0.6249(4) 0.5502(3) 0.0238(13) Uani 1 1 d . . .
H3A H 0.0671 0.5875 0.5968 0.029 Uiso 1 1 d R . .
N4A N 0.0962(5) 0.7039(3) 0.5265(3) 0.0235(11) Uani 1 1 d . . .
C5A C 0.1200(7) 0.7530(4) 0.5593(4) 0.0304(15) Uani 1 1 d . . .
H5A H 0.1194 0.7330 0.6079 0.037 Uiso 1 1 d R . .
C6A C 0.1432(6) 0.8294(4) 0.5191(4) 0.0300(15) Uani 1 1 d . . .
H6A H 0.1592 0.8645 0.5398 0.036 Uiso 1 1 d R . .
C7A C 0.1448(7) 0.8607(4) 0.4454(4) 0.0312(15) Uani 1 1 d . . .
O7A O 0.1722(6) 0.9324(3) 0.4087(3) 0.0420(13) Uani 1 1 d . . .
N8A N 0.1154(5) 0.8118(3) 0.4147(3) 0.0251(11) Uani 1 1 d . . .
C8AA C 0.0927(6) 0.7353(4) 0.4566(3) 0.0217(12) Uani 1 1 d . . .
N1B N -0.1181(5) 0.6246(3) 0.3767(3) 0.0213(11) Uani 1 1 d . . .
N2B N -0.1364(5) 0.5553(3) 0.4353(3) 0.0213(11) Uani 1 1 d . . .
C3B C -0.2463(6) 0.5328(4) 0.4403(3) 0.0290(14) Uani 1 1 d . . .
H3B H -0.2812 0.4862 0.4760 0.035 Uiso 1 1 d R . .
N4B N -0.3044(5) 0.5861(4) 0.3862(3) 0.0285(12) Uani 1 1 d . . .
C5B C -0.4221(7) 0.5915(5) 0.3675(5) 0.0425(19) Uani 1 1 d . . .
H5B H -0.4822 0.5538 0.3949 0.051 Uiso 1 1 d R . .
C6B C -0.4463(7) 0.6515(5) 0.3099(4) 0.0424(19) Uani 1 1 d . . .
H6B H -0.5267 0.6578 0.2965 0.051 Uiso 1 1 d R . .
C7B C -0.3538(7) 0.7085(5) 0.2657(4) 0.0368(17) Uani 1 1 d . . .
O7B O -0.3772(5) 0.7595(4) 0.2075(3) 0.0497(15) Uani 1 1 d . . .
N8B N -0.2426(5) 0.7056(3) 0.2883(3) 0.0285(12) Uani 1 1 d . . .
C8AB C -0.2214(6) 0.6430(4) 0.3473(3) 0.0234(13) Uani 1 1 d . . .
N1C N 0.1402(5) 0.5841(3) 0.3568(3) 0.0227(11) Uani 1 1 d . . .
N2C N 0.1275(5) 0.5139(3) 0.4158(3) 0.0227(11) Uani 1 1 d . . .
C3C C 0.2097(6) 0.4620(4) 0.4102(3) 0.0255(13) Uani 1 1 d . . .
H3C H 0.2203 0.4089 0.4436 0.031 Uiso 1 1 d R . .
N4C N 0.2789(5) 0.4960(3) 0.3488(3) 0.0220(11) Uani 1 1 d . . .
C5C C 0.3770(6) 0.4676(4) 0.3172(4) 0.0279(14) Uani 1 1 d . . .
H5C H 0.4107 0.4151 0.3388 0.034 Uiso 1 1 d R . .
C6C C 0.4210(6) 0.5177(4) 0.2552(4) 0.0309(15) Uani 1 1 d . . .
H6C H 0.4882 0.5004 0.2322 0.037 Uiso 1 1 d R . .
C7C C 0.3706(6) 0.5984(4) 0.2211(4) 0.0316(15) Uani 1 1 d . . .
O7C O 0.4169(6) 0.6424(4) 0.1632(3) 0.0540(17) Uani 1 1 d . . .
N8C N 0.2755(5) 0.6244(3) 0.2541(3) 0.0241(11) Uani 1 1 d . . .
C8AC C 0.2325(6) 0.5721(4) 0.3168(3) 0.0205(12) Uani 1 1 d . . .
N1D N 0.0219(8) 0.8869(4) 0.1860(4) 0.062(2) Uani 1 1 d . . .
N2D N 0.1278(6) 0.8625(4) 0.1577(3) 0.0401(15) Uani 1 1 d . . .
C3D C 0.1613(8) 0.9202(5) 0.0996(4) 0.0415(19) Uani 1 1 d . . .
H3D H 0.2298 0.9183 0.0690 0.050 Uiso 1 1 d R . .
N4D N 0.0824(6) 0.9846(4) 0.0892(3) 0.0357(14) Uani 1 1 d . . .
C5D C 0.0721(9) 1.0584(5) 0.0361(4) 0.047(2) Uani 1 1 d . . .
H5D H 0.1299 1.0746 -0.0033 0.057 Uiso 1 1 d R . .
C6D C -0.0205(9) 1.1067(5) 0.0409(4) 0.052(2) Uani 1 1 d . . .
H6D H -0.0257 1.1590 0.0056 0.062 Uiso 1 1 d R . .
C7D C -0.1130(10) 1.0814(5) 0.0990(5) 0.061(3) Uani 1 1 d . . .
O7D O -0.2026(8) 1.1255(4) 0.1033(4) 0.087(3) Uani 1 1 d . . .
N8D N -0.1009(9) 1.0074(5) 0.1508(4) 0.072(3) Uani 1 1 d . . .
C8AD C -0.0027(9) 0.9618(5) 0.1436(4) 0.053(2) Uani 1 1 d . . .
Ni1B Ni 0.5000 0.5000 0.0000 0.0172(2) Uani 1 2 d S . .
Ni2B Ni 0.47250(7) 0.31102(5) 0.15147(4) 0.01922(18) Uani 1 1 d . . .
Ni3B Ni 0.63537(8) 0.20220(5) 0.25321(4) 0.0298(2) Uani 1 1 d . . .
Ni4B Ni 0.43198(9) 0.14026(5) 0.17978(5) 0.0338(2) Uani 1 1 d . . .
Ni5B Ni 0.31123(8) 0.23975(6) 0.28574(4) 0.0327(2) Uani 1 1 d . . .
O4 O 0.5756(4) 0.2092(3) 0.1665(2) 0.0284(10) Uani 1 1 d . . .
H4 H 0.6396 0.2121 0.1285 0.034 Uiso 1 1 d R . .
O5 O 0.4885(4) 0.2755(3) 0.2552(2) 0.0267(10) Uani 1 1 d . . .
H5 H 0.5079 0.3206 0.2672 0.032 Uiso 1 1 d R . .
O6 O 0.3325(4) 0.2324(3) 0.1927(2) 0.0275(10) Uani 1 1 d . . .
H6 H 0.2584 0.2490 0.1670 0.033 Uiso 1 1 d R . .
N3M N 0.7644(6) 0.1153(4) 0.2518(4) 0.0423(16) Uani 1 1 d . . .
N4M N 0.6607(7) 0.1765(4) 0.3532(3) 0.0417(16) Uani 1 1 d . . .
O5M O 0.5525(7) 0.0498(3) 0.1701(3) 0.0616(18) Uani 1 1 d . . .
O6M O 0.2842(6) 0.0673(3) 0.1960(4) 0.0617(19) Uani 1 1 d . . .
O7M O 0.1333(5) 0.1936(3) 0.3074(3) 0.0474(15) Uani 1 1 d . . .
O8M O 0.2976(7) 0.2381(5) 0.3835(3) 0.068(2) Uani 1 1 d . . .
N1E N 0.6248(5) 0.3768(3) 0.1215(3) 0.0224(11) Uani 1 1 d . . .
N2E N 0.6397(5) 0.4460(3) 0.0631(3) 0.0205(10) Uani 1 1 d . . .
C3E C 0.7489(5) 0.4710(4) 0.0568(3) 0.0230(13) Uani 1 1 d . . .
H3E H 0.7815 0.5183 0.0210 0.028 Uiso 1 1 d R . .
N4E N 0.8097(5) 0.4185(3) 0.1099(3) 0.0237(11) Uani 1 1 d . . .
C5E C 0.9278(6) 0.4165(5) 0.1274(4) 0.0315(15) Uani 1 1 d . . .
H5E H 0.9851 0.4562 0.0999 0.038 Uiso 1 1 d R . .
C6E C 0.9554(6) 0.3569(5) 0.1840(4) 0.0328(16) Uani 1 1 d . . .
H6E H 1.0358 0.3531 0.1969 0.039 Uiso 1 1 d R . .
C7E C 0.8679(6) 0.2956(4) 0.2286(4) 0.0309(15) Uani 1 1 d . . .
O7E O 0.8959(5) 0.2433(3) 0.2848(3) 0.0419(13) Uani 1 1 d . . .
N8E N 0.7550(5) 0.2974(3) 0.2073(3) 0.0273(12) Uani 1 1 d . . .
C8AE C 0.7282(6) 0.3605(4) 0.1492(3) 0.0234(13) Uani 1 1 d . . .
N1F N 0.4528(5) 0.3215(3) 0.0549(3) 0.0211(11) Uani 1 1 d . . .
N2F N 0.4565(5) 0.3926(3) -0.0022(2) 0.0196(10) Uani 1 1 d . . .
C3F C 0.4294(6) 0.3810(4) -0.0542(3) 0.0240(13) Uani 1 1 d . . .
H3F H 0.4258 0.4209 -0.0995 0.029 Uiso 1 1 d R . .
N4F N 0.4061(5) 0.3014(3) -0.0333(3) 0.0239(11) Uani 1 1 d . . .
C5F C 0.3775(7) 0.2574(4) -0.0686(4) 0.0326(15) Uani 1 1 d . . .
H5F H 0.3688 0.2812 -0.1165 0.039 Uiso 1 1 d R . .
C6F C 0.3622(8) 0.1799(5) -0.0318(5) 0.044(2) Uani 1 1 d . . .
H6F H 0.3465 0.1468 -0.0544 0.053 Uiso 1 1 d R . .
C7F C 0.3694(8) 0.1433(5) 0.0420(5) 0.046(2) Uani 1 1 d . . .
O7F O 0.3413(8) 0.0710(3) 0.0761(4) 0.068(2) Uani 1 1 d . . .
N8F N 0.4036(6) 0.1887(3) 0.0745(3) 0.0328(13) Uani 1 1 d . . .
C8AF C 0.4206(5) 0.2666(4) 0.0352(3) 0.0232(13) Uani 1 1 d . . .
N1G N 0.3650(4) 0.4077(3) 0.1432(2) 0.0195(10) Uani 1 1 d . . .
N2G N 0.3730(5) 0.4802(3) 0.0865(2) 0.0193(10) Uani 1 1 d . . .
C3G C 0.2901(6) 0.5297(4) 0.0953(3) 0.0242(13) Uani 1 1 d . . .
H3G H 0.2765 0.5832 0.0636 0.029 Uiso 1 1 d R . .
N4G N 0.2259(5) 0.4925(3) 0.1578(3) 0.0233(11) Uani 1 1 d . . .
C5G C 0.1311(6) 0.5178(4) 0.1932(4) 0.0307(15) Uani 1 1 d . . .
H5G H 0.0960 0.5702 0.1738 0.037 Uiso 1 1 d R . .
C6G C 0.0917(6) 0.4657(4) 0.2551(4) 0.0313(15) Uani 1 1 d . . .
H6G H 0.0261 0.4814 0.2802 0.038 Uiso 1 1 d R . .
C7G C 0.1447(6) 0.3852(5) 0.2862(4) 0.0314(15) Uani 1 1 d . . .
O7G O 0.1070(5) 0.3401(4) 0.3455(3) 0.0472(15) Uani 1 1 d . . .
N8G N 0.2357(5) 0.3608(3) 0.2491(3) 0.0258(12) Uani 1 1 d . . .
C8AG C 0.2746(5) 0.4160(4) 0.1865(3) 0.0221(12) Uani 1 1 d . . .
N1H N 0.4521(8) 0.0927(5) 0.2875(4) 0.069(3) Uani 1 1 d . . .
N2H N 0.3791(6) 0.1233(4) 0.3287(3) 0.0482(19) Uani 1 1 d . . .
C3H C 0.3675(10) 0.0710(6) 0.3917(5) 0.067(3) Uani 1 1 d . . .
H3H H 0.3217 0.0777 0.4295 0.080 Uiso 1 1 d R . .
N4H N 0.4319(8) 0.0060(5) 0.3942(4) 0.073(3) Uani 1 1 d . . .
C5H C 0.4430(11) -0.0688(7) 0.4548(8) 0.095(5) Uani 1 1 d . . .
H5H H 0.4064 -0.0793 0.4999 0.113 Uiso 1 1 d R . .
C6H C 0.5093(11) -0.1155(8) 0.4362(5) 0.079(4) Uani 1 1 d . . .
H6H H 0.5190 -0.1675 0.4715 0.095 Uiso 1 1 d R . .
C7H C 0.5713(15) -0.1029(7) 0.3702(7) 0.102(5) Uani 1 1 d . . .
O7H O 0.6409(14) -0.1567(6) 0.3572(5) 0.157(6) Uani 1 1 d . . .
N8H N 0.5524(13) -0.0285(6) 0.3164(5) 0.105(4) Uani 1 1 d . . .
C8AH C 0.4841(10) 0.0210(6) 0.3313(6) 0.067(3) Uani 1 1 d . . .
N1N N 0.0995(8) 0.3326(5) 0.0455(4) 0.0512(18) Uani 1 1 d . . .
O1N O 0.1764(5) 0.3479(4) 0.0752(3) 0.0562(17) Uani 1 1 d . . .
O2N O 0.0538(7) 0.3865(4) -0.0028(3) 0.067(2) Uani 1 1 d . . .
O3N O 0.0576(13) 0.2636(5) 0.0672(6) 0.144(5) Uani 1 1 d . . .
N2N N 0.7821(12) 0.5181(10) 0.2408(9) 0.117(5) Uani 1 1 d . . .
O4N O 0.7275(8) 0.5163(7) 0.1997(5) 0.102(4) Uani 1 1 d . . .
O5N O 0.7869(9) 0.4666(9) 0.3015(6) 0.121(4) Uani 1 1 d . . .
O6N O 0.8573(10) 0.5786(7) 0.2281(6) 0.120(4) Uani 1 1 d . . .
N3N N 0.212(2) 0.0330(12) 0.5713(9) 0.293(14) Uiso 1 1 d D . .
O7N O 0.1538(9) 0.0943(6) 0.5326(5) 0.104(3) Uiso 1 1 d D . .
O8N O 0.2754(13) -0.0151(8) 0.5510(8) 0.183(6) Uiso 1 1 d D . .
O9N O 0.241(2) 0.0377(12) 0.6255(8) 0.288(11) Uiso 1 1 d D . .
N4N N 0.3933(12) 0.6489(8) 0.4796(7) 0.128(5) Uiso 1 1 d D . .
O10N O 0.3369(11) 0.6339(8) 0.4384(6) 0.144(5) Uiso 1 1 d D . .
O11N O 0.4705(12) 0.6000(8) 0.5152(7) 0.159(5) Uiso 1 1 d D . .
O12N O 0.431(3) 0.7213(9) 0.4536(16) 0.49(2) Uiso 1 1 d D . .
O1W O 0.0710(6) 0.0661(4) 0.4221(3) 0.0558(16) Uani 1 1 d . . .
O2W O 0.0720(7) 0.1457(5) 0.2008(4) 0.077(2) Uani 1 1 d . . .
O3W O 0.803(3) 0.281(2) 0.0051(18) 0.078(9) Uiso 0.25 1 d P . .
O3W' O 0.8110(10) 0.3028(7) 0.0274(6) 0.077(3) Uiso 0.75 1 d P . .
O4W O 0.9252(17) 0.6693(12) 0.1186(10) 0.086(5) Uiso 0.50 1 d P . .
O4W' O 0.9498(11) 0.7027(8) 0.0929(7) 0.044(3) Uiso 0.50 1 d P . .
O5W O 0.6108(12) 0.3426(8) 0.3390(7) 0.104(4) Uiso 0.75 1 d P . .
O5W' O 0.546(3) 0.294(2) 0.3976(17) 0.080(9) Uiso 0.25 1 d P . .
O6W O 0.7881(11) 0.7623(7) 0.4521(6) 0.050(3) Uiso 0.50 1 d P . .
O7W O 0.3310(13) 0.8133(8) 0.0087(7) 0.063(4) Uiso 0.50 1 d P . .
O8W O 0.5951(17) 0.0290(11) 0.0067(9) 0.095(5) Uiso 0.50 1 d P . .
O9W O 0.5114(18) -0.0808(12) 0.1418(10) 0.105(6) Uiso 0.50 1 d P . .
O10W O 0.373(2) 0.3083(14) 0.4625(12) 0.130(8) Uiso 0.50 1 d P . .
O11W O 0.420(3) 0.7945(16) 0.3309(14) 0.154(10) Uiso 0.50 1 d P . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni1A 0.0267(6) 0.0145(5) 0.0144(5) -0.0051(4) -0.0005(4) 0.0004(4)
Ni2A 0.0250(4) 0.0167(4) 0.0149(4) -0.0042(3) -0.0042(3) 0.0020(3)
Ni3A 0.0408(5) 0.0172(4) 0.0256(4) -0.0043(3) -0.0077(4) -0.0016(4)
Ni4A 0.0358(5) 0.0242(4) 0.0222(4) -0.0044(3) -0.0110(4) 0.0070(4)
Ni5A 0.0392(5) 0.0281(5) 0.0189(4) -0.0015(4) -0.0006(4) 0.0062(4)
O1 0.034(3) 0.022(2) 0.021(2) -0.0086(18) -0.0068(18) 0.0034(19)
O2 0.031(2) 0.019(2) 0.023(2) -0.0021(18) -0.0056(19) 0.0019(18)
O3 0.033(3) 0.030(3) 0.019(2) -0.0070(19) -0.0053(19) 0.006(2)
N1M 0.075(5) 0.019(3) 0.049(4) -0.007(3) -0.033(4) 0.011(3)
N2M 0.056(5) 0.040(4) 0.079(6) 0.019(4) -0.010(4) -0.028(4)
O1M 0.073(4) 0.050(4) 0.031(3) -0.010(3) -0.019(3) 0.015(3)
O2M 0.053(4) 0.036(3) 0.056(4) -0.013(3) -0.019(3) 0.020(3)
O3M 0.051(4) 0.042(4) 0.093(6) 0.013(4) 0.034(4) 0.010(3)
O4M 0.127(7) 0.104(6) 0.028(3) -0.030(4) -0.027(4) 0.058(5)
N1A 0.030(3) 0.017(3) 0.018(2) -0.006(2) -0.004(2) 0.001(2)
N2A 0.026(3) 0.017(2) 0.015(2) -0.003(2) -0.002(2) 0.001(2)
C3A 0.032(3) 0.024(3) 0.019(3) -0.012(3) 0.000(2) -0.002(3)
N4A 0.028(3) 0.024(3) 0.019(3) -0.009(2) -0.005(2) 0.002(2)
C5A 0.037(4) 0.034(4) 0.027(3) -0.019(3) -0.009(3) 0.004(3)
C6A 0.038(4) 0.027(4) 0.035(4) -0.021(3) -0.015(3) 0.005(3)
C7A 0.034(4) 0.019(3) 0.042(4) -0.013(3) -0.010(3) 0.004(3)
O7A 0.064(4) 0.019(3) 0.044(3) -0.011(2) -0.017(3) -0.005(2)
N8A 0.030(3) 0.020(3) 0.030(3) -0.013(2) -0.010(2) 0.004(2)
C8AA 0.023(3) 0.019(3) 0.023(3) -0.007(2) -0.010(2) 0.006(2)
N1B 0.025(3) 0.023(3) 0.017(2) -0.008(2) -0.005(2) 0.002(2)
N2B 0.025(3) 0.021(3) 0.016(2) -0.007(2) 0.002(2) -0.003(2)
C3B 0.034(4) 0.025(3) 0.026(3) -0.008(3) -0.002(3) 0.000(3)
N4B 0.023(3) 0.033(3) 0.033(3) -0.017(3) -0.005(2) -0.001(2)
C5B 0.022(4) 0.059(5) 0.057(5) -0.032(4) -0.009(3) -0.006(3)
C6B 0.029(4) 0.061(5) 0.051(5) -0.034(4) -0.017(4) 0.007(4)
C7B 0.033(4) 0.049(5) 0.039(4) -0.027(4) -0.020(3) 0.013(3)
O7B 0.049(3) 0.070(4) 0.037(3) -0.026(3) -0.027(3) 0.017(3)
N8B 0.035(3) 0.027(3) 0.027(3) -0.013(2) -0.014(2) 0.009(2)
C8AB 0.028(3) 0.026(3) 0.018(3) -0.011(3) -0.005(2) 0.000(3)
N1C 0.026(3) 0.022(3) 0.016(2) -0.004(2) -0.001(2) 0.002(2)
N2C 0.033(3) 0.016(3) 0.016(2) -0.003(2) 0.000(2) -0.002(2)
C3C 0.030(3) 0.022(3) 0.023(3) -0.010(3) 0.000(3) 0.001(3)
N4C 0.023(3) 0.022(3) 0.021(3) -0.010(2) -0.003(2) 0.003(2)
C5C 0.026(3) 0.028(4) 0.034(4) -0.018(3) -0.001(3) 0.004(3)
C6C 0.029(4) 0.028(4) 0.036(4) -0.016(3) 0.006(3) -0.004(3)
C7C 0.029(4) 0.034(4) 0.033(4) -0.017(3) 0.007(3) -0.009(3)
O7C 0.059(4) 0.043(3) 0.041(3) -0.005(3) 0.027(3) -0.001(3)
N8C 0.027(3) 0.025(3) 0.019(2) -0.008(2) 0.000(2) -0.003(2)
C8AC 0.024(3) 0.019(3) 0.017(3) -0.006(2) -0.006(2) -0.001(2)
N1D 0.071(5) 0.035(4) 0.043(4) 0.011(3) 0.015(4) 0.023(4)
N2D 0.050(4) 0.030(3) 0.029(3) -0.002(3) -0.001(3) 0.004(3)
C3D 0.050(5) 0.038(4) 0.027(4) -0.003(3) -0.007(3) 0.004(4)
N4D 0.048(4) 0.023(3) 0.027(3) 0.000(2) -0.005(3) 0.002(3)
C5D 0.059(5) 0.027(4) 0.036(4) 0.008(3) -0.007(4) 0.001(4)
C6D 0.067(6) 0.027(4) 0.039(5) 0.012(3) -0.014(4) -0.005(4)
C7D 0.087(7) 0.028(4) 0.052(5) -0.004(4) -0.009(5) 0.020(5)
O7D 0.112(7) 0.047(4) 0.065(5) 0.007(4) -0.001(4) 0.040(4)
N8D 0.096(7) 0.036(4) 0.051(5) 0.006(4) 0.012(5) 0.024(4)
C8AD 0.069(6) 0.028(4) 0.040(5) 0.003(4) 0.006(4) 0.012(4)
Ni1B 0.0172(5) 0.0173(5) 0.0139(5) -0.0027(4) -0.0032(4) 0.0002(4)
Ni2B 0.0177(4) 0.0184(4) 0.0165(4) -0.0010(3) -0.0061(3) 0.0014(3)
Ni3B 0.0284(5) 0.0267(5) 0.0259(4) -0.0002(4) -0.0134(4) 0.0062(4)
Ni4B 0.0373(5) 0.0169(4) 0.0380(5) 0.0004(4) -0.0141(4) 0.0029(4)
Ni5B 0.0282(5) 0.0388(5) 0.0181(4) 0.0028(4) -0.0040(3) -0.0038(4)
O4 0.027(2) 0.027(2) 0.027(2) -0.005(2) -0.0059(19) 0.0034(19)
O5 0.022(2) 0.029(2) 0.022(2) -0.0025(19) -0.0074(18) 0.0021(18)
O6 0.027(2) 0.023(2) 0.024(2) 0.0000(19) -0.0070(19) 0.0025(19)
N3M 0.037(4) 0.032(3) 0.051(4) -0.008(3) -0.018(3) 0.011(3)
N4M 0.058(4) 0.036(4) 0.024(3) -0.001(3) -0.023(3) 0.006(3)
O5M 0.087(5) 0.029(3) 0.064(4) -0.013(3) -0.023(4) 0.014(3)
O6M 0.061(4) 0.024(3) 0.080(5) 0.004(3) -0.019(4) -0.013(3)
O7M 0.029(3) 0.042(3) 0.047(3) 0.006(3) 0.000(2) -0.005(2)
O8M 0.084(5) 0.085(5) 0.023(3) -0.009(3) -0.007(3) 0.000(4)
N1E 0.020(3) 0.022(3) 0.018(2) 0.000(2) -0.007(2) 0.002(2)
N2E 0.020(2) 0.018(3) 0.020(2) -0.003(2) -0.003(2) 0.003(2)
C3E 0.017(3) 0.021(3) 0.027(3) -0.006(3) -0.004(2) -0.001(2)
N4E 0.016(2) 0.029(3) 0.028(3) -0.013(2) -0.008(2) 0.005(2)
C5E 0.018(3) 0.043(4) 0.038(4) -0.020(3) -0.011(3) 0.003(3)
C6E 0.021(3) 0.044(4) 0.037(4) -0.018(3) -0.013(3) 0.003(3)
C7E 0.029(4) 0.033(4) 0.033(4) -0.015(3) -0.014(3) 0.009(3)
O7E 0.038(3) 0.046(3) 0.035(3) -0.006(2) -0.024(2) 0.010(2)
N8E 0.019(3) 0.033(3) 0.027(3) -0.008(2) -0.012(2) 0.006(2)
C8AE 0.020(3) 0.031(3) 0.023(3) -0.014(3) -0.004(2) -0.001(3)
N1F 0.023(3) 0.018(3) 0.021(3) -0.005(2) -0.005(2) 0.001(2)
N2F 0.022(3) 0.020(3) 0.015(2) -0.003(2) -0.0031(19) -0.001(2)
C3F 0.025(3) 0.025(3) 0.021(3) -0.008(3) 0.001(2) -0.002(3)
N4F 0.025(3) 0.026(3) 0.021(3) -0.010(2) -0.002(2) -0.002(2)
C5F 0.036(4) 0.036(4) 0.035(4) -0.022(3) -0.005(3) -0.004(3)
C6F 0.052(5) 0.041(5) 0.057(5) -0.035(4) -0.014(4) 0.002(4)
C7F 0.060(5) 0.025(4) 0.060(5) -0.020(4) -0.025(4) 0.002(4)
O7F 0.115(6) 0.024(3) 0.071(5) -0.017(3) -0.031(4) -0.014(3)
N8F 0.043(4) 0.018(3) 0.039(3) -0.010(3) -0.016(3) 0.002(2)
C8AF 0.017(3) 0.026(3) 0.027(3) -0.012(3) -0.001(2) 0.001(2)
N1G 0.019(2) 0.024(3) 0.013(2) -0.005(2) -0.0033(19) -0.002(2)
N2G 0.025(3) 0.015(2) 0.013(2) 0.0003(19) -0.0046(19) -0.001(2)
C3G 0.022(3) 0.023(3) 0.023(3) -0.005(3) -0.007(2) 0.004(2)
N4G 0.018(2) 0.030(3) 0.025(3) -0.014(2) -0.003(2) 0.001(2)
C5G 0.024(3) 0.037(4) 0.039(4) -0.025(3) -0.002(3) 0.002(3)
C6G 0.021(3) 0.043(4) 0.039(4) -0.027(3) 0.003(3) -0.003(3)
C7G 0.029(4) 0.044(4) 0.027(3) -0.021(3) 0.004(3) -0.012(3)
O7G 0.053(4) 0.053(4) 0.032(3) -0.017(3) 0.018(3) -0.014(3)
N8G 0.027(3) 0.032(3) 0.016(2) -0.006(2) 0.000(2) -0.007(2)
C8AG 0.017(3) 0.027(3) 0.022(3) -0.010(3) -0.005(2) -0.001(2)
N1H 0.064(5) 0.037(4) 0.057(5) 0.028(4) -0.004(4) 0.019(4)
N2H 0.031(3) 0.053(4) 0.033(3) 0.013(3) -0.003(3) -0.011(3)
C3H 0.062(6) 0.052(6) 0.054(6) 0.018(5) -0.022(5) -0.011(5)
N4H 0.063(5) 0.059(6) 0.056(5) 0.031(4) -0.030(4) -0.032(4)
C5H 0.065(8) 0.041(6) 0.141(13) -0.003(7) -0.006(8) 0.013(5)
C6H 0.075(8) 0.091(9) 0.037(5) 0.010(5) -0.004(5) -0.007(7)
C7H 0.140(13) 0.050(7) 0.083(9) -0.004(6) 0.006(9) 0.038(8)
O7H 0.264(15) 0.061(6) 0.089(7) 0.000(5) 0.040(8) 0.073(8)
N8H 0.181(13) 0.052(6) 0.060(6) -0.009(5) 0.012(7) 0.025(7)
C8AH 0.055(6) 0.038(5) 0.086(8) -0.003(5) -0.008(6) 0.005(4)
N1N 0.064(5) 0.042(4) 0.045(4) -0.015(4) -0.008(4) 0.001(4)
O1N 0.031(3) 0.078(5) 0.060(4) -0.028(4) -0.008(3) -0.001(3)
O2N 0.080(5) 0.060(4) 0.048(4) -0.002(3) -0.022(4) -0.016(4)
O3N 0.251(15) 0.058(6) 0.137(9) -0.022(6) -0.125(10) -0.017(7)
N2N 0.085(9) 0.162(14) 0.162(15) -0.129(13) -0.038(9) 0.062(9)
O4N 0.065(5) 0.189(11) 0.105(7) -0.110(8) -0.042(5) 0.040(6)
O5N 0.080(7) 0.211(14) 0.080(7) -0.069(8) -0.022(6) 0.025(8)
O6N 0.126(9) 0.129(9) 0.165(11) -0.113(9) -0.080(8) 0.062(7)
O1W 0.055(4) 0.042(3) 0.060(4) -0.012(3) 0.001(3) 0.002(3)
O2W 0.063(5) 0.079(5) 0.097(6) -0.037(5) -0.027(4) -0.010(4)
|
1101053.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101053.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101053
loop_
_publ_author_name
'Kazuo Eda'
'Kin Chin'
'Noriyuki Sotani'
'M. Stanley Whittingham'
_journal_name_full 'Journal of Solid State Chemistry'
_chemical_formula_sum 'K2 Mo4 O13'
_chemical_formula_weight 669.96
_chemical_name_common 'potassium tetramolybdate'
_space_group_IT_number 61
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall '-P 2ac 2ab'
_symmetry_space_group_name_H-M 'P b c a'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_formula_units_Z 8
_cell_length_a 7.5479(15)
_cell_length_b 15.391(3)
_cell_length_c 18.527(4)
_cell_measurement_reflns_used 2673
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 23.26
_cell_measurement_theta_min 2.19
_cell_volume 2152.3(7)
_diffrn_ambient_temperature 293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type 'CCD area detector'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0409
_diffrn_reflns_av_sigmaI/netI 0.0330
_diffrn_reflns_limit_h_max 8
_diffrn_reflns_limit_h_min -6
_diffrn_reflns_limit_k_max 17
_diffrn_reflns_limit_k_min -17
_diffrn_reflns_limit_l_max 20
_diffrn_reflns_limit_l_min -18
_diffrn_reflns_number 7520
_diffrn_reflns_theta_max 23.33
_diffrn_reflns_theta_min 2.65
_diffrn_standards_decay_% ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_number ?
_exptl_absorpt_coefficient_mu 5.296
_exptl_absorpt_correction_T_max ?
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_type 'SADABS ver. 2.03(Sheldrick)'
_exptl_absorpt_process_details ?
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 4.135
_exptl_crystal_density_meas 4.1
_exptl_crystal_density_method pycnometry
_exptl_crystal_description plate
_exptl_crystal_F_000 2375
_exptl_crystal_size_max 0.17
_exptl_crystal_size_mid 0.14
_exptl_crystal_size_min 0.03
_refine_ls_extinction_coef ?
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.061
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 172
_refine_ls_number_reflns 1553
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.061
_refine_ls_R_factor_all 0.0344
_refine_ls_R_factor_gt 0.0297
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0564P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0764
_refine_ls_wR_factor_ref 0.0797
_reflns_number_gt 1359
_reflns_number_total 1553
_reflns_threshold_expression >2sigma(I)
_cod_original_sg_symbol_H-M Pbca
_cod_database_code 1101053
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.70443(7) 0.36156(3) 0.09816(3) 0.0129(2) Uani 1 1 d . . .
Mo2 Mo 0.60621(7) 0.56784(3) 0.10711(3) 0.0116(2) Uani 1 1 d . . .
Mo3 Mo 0.92180(7) 0.22263(3) 0.25053(3) 0.0104(2) Uani 1 1 d . . .
Mo4 Mo 0.32758(7) 0.43128(3) 0.24364(3) 0.0099(2) Uani 1 1 d . . .
K5 K 0.3919(2) 0.47107(10) 0.58442(8) 0.0231(4) Uani 1 1 d . . .
K6 K 0.7297(2) 0.28462(10) 0.43230(8) 0.0291(4) Uani 1 1 d . . .
O1 O 0.8080(5) 0.3214(2) 0.1848(2) 0.0112(9) Uani 1 1 d . . .
O2 O 0.8861(6) 0.3774(3) 0.0431(2) 0.0203(11) Uani 1 1 d . . .
O3 O 0.4214(5) 0.5156(3) 0.1959(2) 0.0136(10) Uani 1 1 d . . .
O4 O 0.6718(6) 0.6467(2) 0.1808(2) 0.0164(11) Uani 1 1 d . . .
O5 O 0.4225(6) 0.6207(3) 0.0758(2) 0.0188(10) Uani 1 1 d . . .
O6 O 0.7655(6) 0.5867(3) 0.0434(2) 0.0189(10) Uani 1 1 d . . .
O7 O 0.6013(6) 0.2724(3) 0.0635(2) 0.0199(11) Uani 1 1 d . . .
O8 O 0.4303(6) 0.3348(3) 0.1934(2) 0.0123(10) Uani 1 1 d . . .
O9 O 0.5429(6) 0.4492(3) 0.0746(2) 0.0134(9) Uani 1 1 d . . .
O10 O 0.1183(6) 0.4271(3) 0.2064(2) 0.0142(10) Uani 1 1 d . . .
O11 O 1.1350(6) 0.2303(3) 0.2151(2) 0.0132(9) Uani 1 1 d . . .
O12 O 0.2778(6) 0.4792(2) 0.3334(2) 0.0138(9) Uani 1 1 d . . .
O13 O 0.9452(6) 0.1579(3) 0.3236(2) 0.0194(10) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mo1 0.0179(3) 0.0135(3) 0.0072(3) -0.0006(2) -0.0018(2) 0.0022(2)
Mo2 0.0147(4) 0.0126(3) 0.0076(3) 0.0005(2) 0.0005(2) 0.0006(2)
Mo3 0.0116(4) 0.0117(3) 0.0080(3) 0.0002(2) -0.0003(2) 0.0005(2)
Mo4 0.0115(4) 0.0117(3) 0.0065(3) 0.00054(19) 0.0012(2) 0.0005(2)
K5 0.0280(9) 0.0243(9) 0.0171(8) -0.0022(7) 0.0012(6) -0.0039(6)
K6 0.0339(10) 0.0315(9) 0.0218(9) -0.0025(7) 0.0065(7) -0.0074(7)
O1 0.013(2) 0.011(2) 0.010(2) -0.0043(17) -0.0028(17) 0.0006(17)
O2 0.026(3) 0.025(3) 0.010(2) 0.000(2) -0.0011(19) 0.004(2)
O3 0.014(3) 0.017(2) 0.010(2) 0.0020(18) -0.0009(17) -0.0013(18)
O4 0.017(3) 0.015(2) 0.017(3) -0.0023(19) 0.0023(18) 0.0018(18)
O5 0.022(3) 0.024(2) 0.011(2) 0.0001(19) -0.0013(19) -0.002(2)
O6 0.022(3) 0.020(2) 0.015(2) -0.001(2) 0.002(2) -0.0001(19)
O7 0.032(3) 0.018(2) 0.010(2) -0.0016(18) -0.003(2) 0.004(2)
O8 0.019(3) 0.011(2) 0.007(2) 0.0017(17) 0.0032(17) 0.0039(18)
O9 0.019(2) 0.015(2) 0.006(2) -0.0010(17) -0.0026(18) -0.0037(19)
O10 0.014(2) 0.018(2) 0.010(2) 0.0009(18) -0.0016(19) -0.0006(18)
O11 0.018(2) 0.011(2) 0.011(2) -0.0016(18) -0.0004(19) -0.0019(18)
O12 0.015(2) 0.015(2) 0.012(2) 0.0012(18) 0.0025(19) 0.0009(17)
O13 0.026(3) 0.020(2) 0.013(2) 0.0055(19) 0.0000(19) 0.000(2)
|
1101054.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101054.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101054
_chemical_formula_sum 'Al2 Ca O12 Si4'
_chemical_name_common Montmorillonite
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M P1
_audit_update_record 'Last update Wed Jun 04 09:30:07 CEST 2003'
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_length_a 5.18000
_cell_length_b 8.98000
_cell_length_c 15.00000
_pd_phase_name Montmorillonite
_pd_proc_info_author_name 'Luca Lutterotti'
_pd_proc_ls_prof_R_factor 0
_pd_proc_ls_prof_wR_expected 0.123941176
_pd_proc_ls_prof_wR_factor 0
_cod_database_code 1101054
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
Al Al3+ 1.00000 0.87530 0.33300 0.22140 0.0
Al Al3+ 1.00000 0.87530 0.66700 0.22140 0.0
Al Al3+ 1.00000 0.37530 0.83300 0.22140 0.0
Al Al3+ 1.00000 0.37530 0.16700 0.22140 0.0
Si Si4+ 1.00000 0.55880 0.32900 0.04300 0.0
Si Si4+ 1.00000 0.55880 0.67100 0.04300 0.0
Si Si4+ 1.00000 0.69190 0.82900 0.39990 0.0
Si Si4+ 1.00000 0.69190 0.17100 0.39990 0.0
Si Si4+ 1.00000 0.05880 0.82900 0.04300 0.0
Si Si4+ 1.00000 0.05880 0.17100 0.04300 0.0
Si Si4+ 1.00000 0.19190 0.32900 0.39990 0.0
Si Si4+ 1.00000 0.19190 0.67100 0.39990 0.0
O O2- 1.00000 0.51340 0.50000 0.00990 0.0
O O2- 1.00000 0.82800 0.72800 0.00000 0.0
O O2- 1.00000 0.82800 0.27200 0.00000 0.0
O O2- 1.00000 0.49540 0.00000 0.15200 0.0
O O2- 1.00000 0.56820 0.69100 0.14870 0.0
O O2- 1.00000 0.57220 0.30900 0.14870 0.0
O O2- 1.00000 0.73730 0.00000 0.43290 0.0
O O2- 1.00000 0.42270 0.22800 0.44280 0.0
O O2- 1.00000 0.42270 0.77200 0.44280 0.0
O O2- 1.00000 0.75530 0.50000 0.29080 0.0
O O2- 1.00000 0.68240 0.19100 0.29410 0.0
O O2- 1.00000 0.67840 0.80900 0.29410 0.0
O O2- 1.00000 0.01340 0.00000 0.00990 0.0
O O2- 1.00000 0.32800 0.22800 0.00000 0.0
O O2- 1.00000 0.32800 0.77200 0.00000 0.0
O O2- 1.00000 0.99540 0.50000 0.15200 0.0
O O2- 1.00000 0.06820 0.19100 0.14870 0.0
O O2- 1.00000 0.07220 0.80900 0.14870 0.0
O O2- 1.00000 0.23730 0.50000 0.43290 0.0
O O2- 1.00000 0.92270 0.72800 0.44280 0.0
O O2- 1.00000 0.92270 0.27200 0.44280 0.0
O O2- 1.00000 0.25530 0.00000 0.29080 0.0
O O2- 1.00000 0.18240 0.69100 0.29410 0.0
O O2- 1.00000 0.17840 0.30900 0.29410 0.0
Ca Ca2+ 0.50000 0.18930 0.00000 0.72150 0.0
Ca Ca2+ 0.50000 0.68930 0.50000 0.72150 0.0
|
1101055.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101055.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101055
loop_
_publ_author_name
'Yamamura, Kimiaki'
'Kawashima Taiga'
'Eda, Kazuo'
'Tajima, Fukue'
'Hashimoto, Masao'
_publ_section_title
;
Solid solution of triptycenequinone and triptycenehydroquinone as
a non-stoichiometric quinhydrone. Bathochromic changes in color
caused by local intermolecular interaction between p-benzoquinone
and hydroquinone moieties
;
_journal_issue 1
_journal_name_full 'Journal of Molecular Structure'
_journal_page_first 1
_journal_page_last 6
_journal_paper_doi 10.1016/j.molstruc.2004.10.002
_journal_volume 737
_journal_year 2005
_chemical_formula_sum 'C20 H14 O2'
_chemical_formula_weight 286.33
_chemical_melting_point 'ca.600 K with decomposition'
_chemical_name_common 'triptycenehydroquinone (TPHQ)'
_space_group_IT_number 173
_symmetry_cell_setting hexagonal
_symmetry_space_group_name_Hall 'P 6c'
_symmetry_space_group_name_H-M 'P 63'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 120.00
_cell_formula_units_Z 24
_cell_length_a 27.864(3)
_cell_length_b 27.864(3)
_cell_length_c 12.9830(17)
_cell_measurement_temperature 293(2)
_cell_volume 8729.7(16)
_diffrn_ambient_temperature 293(2)
_diffrn_measurement_device_type 'CCD area detector'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0982
_diffrn_reflns_av_sigmaI/netI 0.1077
_diffrn_reflns_limit_h_max 31
_diffrn_reflns_limit_h_min -36
_diffrn_reflns_limit_k_max 35
_diffrn_reflns_limit_k_min -26
_diffrn_reflns_limit_l_max 16
_diffrn_reflns_limit_l_min -16
_diffrn_reflns_number 49798
_diffrn_reflns_theta_max 27.46
_diffrn_reflns_theta_min 0.84
_exptl_absorpt_coefficient_mu 0.084
_exptl_absorpt_correction_type SADABS
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 1.308
_exptl_crystal_density_meas 1.32
_exptl_crystal_density_method floating
_exptl_crystal_description prism
_exptl_crystal_F_000 3600
_exptl_crystal_preparation acetonitrile
_exptl_crystal_size_max 0.35
_exptl_crystal_size_mid 0.17
_exptl_crystal_size_min 0.13
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack 0(5)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.057
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 761
_refine_ls_number_reflns 12100
_refine_ls_number_restraints 1
_refine_ls_restrained_S_all 1.057
_refine_ls_R_factor_all 0.2565
_refine_ls_R_factor_gt 0.1194
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0797P)^2^+25.3957P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.2649
_refine_ls_wR_factor_ref 0.3423
_reflns_number_gt 4971
_reflns_number_total 12100
_reflns_threshold_expression >2sigma(I)
_cod_original_sg_symbol_H-M P6(3)
_cod_database_code 1101055
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C101 C 0.4408(4) 0.8898(4) 0.6797(8) 0.049(2) Uani 1 1 d . . .
C102 C 0.4911(4) 0.9132(4) 0.6284(9) 0.052(2) Uani 1 1 d . . .
H102 H 0.5242 0.9293 0.6654 0.062 Uiso 1 1 calc R . .
C103 C 0.4920(4) 0.9123(4) 0.5244(8) 0.051(3) Uani 1 1 d . . .
H103 H 0.5257 0.9276 0.4899 0.061 Uiso 1 1 calc R . .
C104 C 0.4440(4) 0.8895(4) 0.4697(7) 0.042(2) Uiso 1 1 d . . .
C105 C 0.2827(5) 0.7281(5) 0.4573(14) 0.093(5) Uani 1 1 d . . .
H105 H 0.2860 0.7266 0.3863 0.112 Uiso 1 1 calc R . .
C106 C 0.2538(6) 0.6798(6) 0.523(2) 0.126(8) Uani 1 1 d . . .
H106 H 0.2294 0.6463 0.4911 0.151 Uiso 1 1 calc R . .
C107 C 0.2590(7) 0.6794(8) 0.6149(17) 0.129(10) Uani 1 1 d . . .
H107 H 0.2487 0.6457 0.6466 0.155 Uiso 1 1 calc R . .
C108 C 0.2808(4) 0.7300(4) 0.6811(16) 0.103(7) Uani 1 1 d . . .
H108 H 0.2773 0.7301 0.7524 0.123 Uiso 1 1 calc R . .
C109 C 0.3338(4) 0.8357(4) 0.6684(9) 0.051(3) Uani 1 1 d . . .
H109 H 0.3321 0.8351 0.7438 0.061 Uiso 1 1 calc R . .
C110 C 0.3356(4) 0.8348(4) 0.4684(9) 0.051(2) Uani 1 1 d . . .
H110 H 0.3367 0.8347 0.3930 0.062 Uiso 1 1 calc R . .
C111 C 0.3926(4) 0.8643(4) 0.6258(9) 0.040(2) Uani 1 1 d . . .
C112 C 0.3925(4) 0.8640(4) 0.5186(8) 0.043(2) Uani 1 1 d . . .
C113 C 0.2783(3) 0.8884(4) 0.6741(9) 0.056(3) Uani 1 1 d . . .
H113 H 0.2779 0.8907 0.7456 0.067 Uiso 1 1 calc R . .
C114 C 0.2518(6) 0.9100(6) 0.6046(14) 0.102(8) Uani 1 1 d . . .
H114 H 0.2305 0.9233 0.6354 0.122 Uiso 1 1 calc R . .
C115 C 0.2547(5) 0.9123(6) 0.5121(12) 0.071(3) Uani 1 1 d . . .
H115 H 0.2406 0.9313 0.4759 0.085 Uiso 1 1 calc R . .
C116 C 0.2795(4) 0.8864(5) 0.4582(10) 0.064(3) Uani 1 1 d . . .
H116 H 0.2782 0.8848 0.3867 0.077 Uiso 1 1 calc R . .
C117 C 0.3053(4) 0.7782(4) 0.5151(11) 0.063(3) Uani 1 1 d . . .
C118 C 0.3074(4) 0.7768(4) 0.6185(12) 0.070(4) Uani 1 1 d . . .
C119 C 0.3057(4) 0.8635(4) 0.5128(9) 0.051(3) Uani 1 1 d . . .
C120 C 0.3051(5) 0.8633(5) 0.6189(12) 0.069(4) Uani 1 1 d . . .
C201 C 0.4448(4) 0.0590(4) 0.6815(9) 0.049(3) Uani 1 1 d . . .
C202 C 0.4200(4) 0.0086(4) 0.6294(9) 0.051(3) Uani 1 1 d . . .
H202 H 0.4023 -0.0246 0.6659 0.061 Uiso 1 1 calc R . .
C203 C 0.4218(4) 0.0081(3) 0.5258(8) 0.048(3) Uani 1 1 d . . .
H203 H 0.4047 -0.0256 0.4911 0.058 Uiso 1 1 calc R . .
C204 C 0.4482(4) 0.0560(4) 0.4709(8) 0.042(2) Uani 1 1 d . . .
C205 C 0.4463(4) 0.2173(4) 0.4537(11) 0.071(3) Uani 1 1 d . . .
H205 H 0.4452 0.2154 0.3822 0.085 Uiso 1 1 calc R . .
C206 C 0.4228(5) 0.2445(5) 0.5125(14) 0.078(4) Uani 1 1 d . . .
H206 H 0.4087 0.2637 0.4768 0.094 Uiso 1 1 calc R . .
C207 C 0.4202(6) 0.2437(6) 0.6108(13) 0.087(6) Uani 1 1 d . . .
H207 H 0.4012 0.2590 0.6431 0.104 Uiso 1 1 calc R . .
C208 C 0.4454(4) 0.2202(4) 0.6729(11) 0.070(4) Uani 1 1 d . . .
H208 H 0.4456 0.2222 0.7444 0.084 Uiso 1 1 calc R . .
C209 C 0.4989(4) 0.1662(4) 0.6686(9) 0.051(3) Uani 1 1 d . . .
H209 H 0.4993 0.1679 0.7440 0.062 Uiso 1 1 calc R . .
C210 C 0.5004(4) 0.1641(4) 0.4710(9) 0.061(3) Uani 1 1 d . . .
H210 H 0.5005 0.1632 0.3955 0.073 Uiso 1 1 calc R . .
C211 C 0.4703(4) 0.1075(4) 0.6279(9) 0.039(2) Uani 1 1 d . . .
C212 C 0.4721(4) 0.1069(4) 0.5197(8) 0.048(3) Uani 1 1 d . . .
C213 C 0.6066(4) 0.2209(4) 0.6851(14) 0.091(6) Uani 1 1 d . . .
H213 H 0.6073 0.2209 0.7567 0.109 Uiso 1 1 calc R . .
C214 C 0.6566(9) 0.2490(8) 0.616(2) 0.164(14) Uani 1 1 d . . .
H214 H 0.6903 0.2731 0.6470 0.197 Uiso 1 1 calc R . .
C215 C 0.6563(10) 0.2430(9) 0.5281(18) 0.115(8) Uani 1 1 d . . .
H215 H 0.6899 0.2542 0.4951 0.138 Uiso 1 1 calc R . .
C216 C 0.6067(6) 0.2192(6) 0.4667(14) 0.095(5) Uani 1 1 d . . .
H216 H 0.6084 0.2209 0.3952 0.113 Uiso 1 1 calc R . .
C217 C 0.4712(4) 0.1939(4) 0.5153(10) 0.051(3) Uani 1 1 d . . .
C218 C 0.4700(5) 0.1940(4) 0.6204(12) 0.069(4) Uani 1 1 d . . .
C219 C 0.5573(5) 0.1941(5) 0.5169(13) 0.075(4) Uani 1 1 d . . .
C220 C 0.5569(5) 0.1938(4) 0.6220(13) 0.077(5) Uani 1 1 d . . .
C301 C 0.3905(4) 0.9461(5) 0.1837(8) 0.054(3) Uiso 1 1 d . . .
C302 C 0.4130(4) 0.9206(4) 0.1277(9) 0.051(2) Uani 1 1 d . . .
H302 H 0.4295 0.9031 0.1615 0.061 Uiso 1 1 calc R . .
C303 C 0.4116(4) 0.9207(4) 0.0240(8) 0.050(3) Uani 1 1 d . . .
H303 H 0.4265 0.9025 -0.0127 0.060 Uiso 1 1 calc R . .
C304 C 0.3879(4) 0.9476(4) -0.0298(8) 0.045(3) Uani 1 1 d . . .
C305 C 0.2252(5) 0.9471(5) -0.0199(14) 0.083(4) Uani 1 1 d . . .
H305 H 0.2243 0.9468 -0.0916 0.100 Uiso 1 1 calc R . .
C306 C 0.1770(5) 0.9230(5) 0.0340(11) 0.070(3) Uani 1 1 d . . .
H306 H 0.1433 0.9082 -0.0007 0.084 Uiso 1 1 calc R . .
C307 C 0.1777(5) 0.9207(5) 0.1384(14) 0.081(4) Uani 1 1 d . . .
H307 H 0.1447 0.9019 0.1750 0.098 Uiso 1 1 calc R . .
C308 C 0.2286(5) 0.9467(4) 0.1905(11) 0.065(3) Uani 1 1 d . . .
H308 H 0.2292 0.9478 0.2621 0.078 Uiso 1 1 calc R . .
C309 C 0.3363(4) 1.0001(4) 0.1801(9) 0.055(3) Uani 1 1 d . . .
H309 H 0.3379 0.9999 0.2555 0.066 Uiso 1 1 calc R . .
C310 C 0.3326(5) 1.0007(4) -0.0169(8) 0.058(3) Uani 1 1 d . . .
H310 H 0.3316 1.0014 -0.0923 0.070 Uiso 1 1 calc R . .
C311 C 0.3643(3) 0.9712(3) 0.1286(8) 0.0363(19) Uani 1 1 d . . .
C312 C 0.3638(4) 0.9717(4) 0.0243(8) 0.054(3) Uani 1 1 d . . .
C313 C 0.3892(4) 1.1074(4) 0.1951(12) 0.073(4) Uani 1 1 d . . .
H313 H 0.3917 1.1070 0.2665 0.088 Uiso 1 1 calc R . .
C314 C 0.4098(6) 1.1562(5) 0.139(2) 0.158(11) Uani 1 1 d . . .
H314 H 0.4228 1.1895 0.1743 0.190 Uiso 1 1 calc R . .
C315 C 0.4117(6) 1.1571(6) 0.0309(12) 0.079(4) Uani 1 1 d . . .
H315 H 0.4303 1.1908 -0.0038 0.095 Uiso 1 1 calc R . .
C316 C 0.3860(5) 1.1080(5) -0.0241(10) 0.070(3) Uiso 1 1 d . . .
H316 H 0.3843 1.1077 -0.0957 0.084 Uiso 1 1 calc R . .
C317 C 0.2754(4) 0.9719(4) 0.0305(8) 0.047(3) Uani 1 1 d . . .
C318 C 0.2769(4) 0.9704(4) 0.1369(11) 0.055(3) Uani 1 1 d . . .
C319 C 0.3633(4) 1.0599(4) 0.0312(10) 0.058(3) Uani 1 1 d . . .
C320 C 0.3636(4) 1.0575(4) 0.1342(12) 0.063(3) Uani 1 1 d . . .
C401 C 0.1116(3) 0.0535(3) 0.7382(5) 0.0085(14) Uiso 1 1 d . . .
C402 C 0.0872(3) 0.0790(3) 0.6871(5) 0.0195(17) Uani 1 1 d . . .
H402 H 0.0703 0.0953 0.7235 0.023 Uiso 1 1 calc R . .
C403 C 0.0883(4) 0.0801(4) 0.5791(6) 0.030(2) Uani 1 1 d . . .
H403 H 0.0737 0.0987 0.5433 0.036 Uiso 1 1 calc R . .
C404 C 0.1113(3) 0.0531(3) 0.5253(6) 0.0168(17) Uiso 1 1 d . . .
C405 C 0.2721(5) 0.0532(5) 0.5203(8) 0.047(3) Uani 1 1 d . . .
H405 H 0.2717 0.0533 0.4487 0.057 Uiso 1 1 calc R . .
C406 C 0.3215(5) 0.0771(6) 0.5714(13) 0.079(4) Uani 1 1 d . . .
H406 H 0.3548 0.0924 0.5354 0.095 Uiso 1 1 calc R . .
C407 C 0.3210(5) 0.0783(5) 0.6836(12) 0.073(4) Uani 1 1 d . . .
H407 H 0.3541 0.0963 0.7201 0.088 Uiso 1 1 calc R . .
C408 C 0.2730(4) 0.0535(4) 0.7333(8) 0.044(3) Uani 1 1 d . . .
H408 H 0.2731 0.0528 0.8049 0.052 Uiso 1 1 calc R . .
C409 C 0.1649(3) -0.0010(3) 0.7312(6) 0.0230(17) Uiso 1 1 d . . .
H409 H 0.1654 -0.0008 0.8067 0.028 Uiso 1 1 calc R . .
C410 C 0.1647(3) -0.0002(3) 0.5305(5) 0.0214(17) Uani 1 1 d . . .
H410 H 0.1641 0.0001 0.4551 0.026 Uiso 1 1 calc R . .
C411 C 0.1353(3) 0.0284(3) 0.6855(5) 0.0153(16) Uani 1 1 d . . .
C412 C 0.1360(3) 0.0288(3) 0.5784(6) 0.0219(18) Uani 1 1 d . . .
C413 C 0.1118(4) -0.1078(4) 0.7392(8) 0.037(2) Uani 1 1 d . . .
H413 H 0.1097 -0.1077 0.8107 0.044 Uiso 1 1 calc R . .
C414 C 0.0903(5) -0.1563(4) 0.6870(10) 0.062(3) Uani 1 1 d . . .
H414 H 0.0771 -0.1894 0.7228 0.074 Uiso 1 1 calc R . .
C415 C 0.0876(5) -0.1567(4) 0.5706(10) 0.053(3) Uani 1 1 d . . .
H415 H 0.0694 -0.1896 0.5335 0.064 Uiso 1 1 calc R . .
C416 C 0.1124(5) -0.1080(4) 0.5245(8) 0.047(3) Uani 1 1 d . . .
H416 H 0.1139 -0.1074 0.4530 0.057 Uiso 1 1 calc R . .
C417 C 0.2227(4) 0.0288(4) 0.5736(7) 0.031(2) Uani 1 1 d . . .
C418 C 0.2239(3) 0.0293(3) 0.6833(7) 0.030(2) Uani 1 1 d . . .
C419 C 0.1357(3) -0.0589(4) 0.5751(7) 0.027(2) Uani 1 1 d . . .
C420 C 0.1365(3) -0.0592(3) 0.6856(6) 0.0216(18) Uani 1 1 d . . .
O101 O 0.4385(3) 0.8921(4) 0.7856(7) 0.072(3) Uani 1 1 d . . .
H10A H 0.4699 0.9061 0.8094 0.108 Uiso 1 1 calc R . .
O102 O 0.4429(3) 0.8893(3) 0.3610(5) 0.0584(19) Uani 1 1 d . . .
H10B H 0.4739 0.8985 0.3388 0.088 Uiso 1 1 calc R . .
O201 O 0.4466(3) 0.0608(3) 0.7883(7) 0.067(2) Uani 1 1 d . . .
H20A H 0.4245 0.0301 0.8114 0.100 Uiso 1 1 calc R . .
O202 O 0.4530(3) 0.0570(3) 0.3629(5) 0.0552(19) Uani 1 1 d . . .
H20B H 0.4327 0.0258 0.3400 0.083 Uiso 1 1 calc R . .
O301 O 0.3933(3) 0.9481(3) 0.2875(7) 0.066(2) Uani 1 1 d . . .
H30A H 0.4065 0.9293 0.3081 0.099 Uiso 1 1 calc R . .
O302 O 0.3888(3) 0.9506(3) -0.1366(5) 0.062(2) Uani 1 1 d . . .
H30B H 0.3961 0.9277 -0.1603 0.092 Uiso 1 1 calc R . .
O401 O 0.1093(2) 0.0506(2) 0.8459(4) 0.0238(13) Uiso 1 1 d . . .
H40A H 0.0815 0.0507 0.8661 0.036 Uiso 1 1 calc R . .
O402 O 0.1090(2) 0.0504(2) 0.4176(5) 0.0299(14) Uiso 1 1 d . . .
H40B H 0.0877 0.0605 0.3966 0.045 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C101 0.049(6) 0.040(5) 0.066(6) 0.013(4) 0.006(5) 0.027(4)
C102 0.050(6) 0.055(6) 0.060(6) 0.009(7) -0.014(7) 0.033(5)
C103 0.017(4) 0.068(7) 0.069(7) 0.024(5) -0.006(4) 0.023(4)
C105 0.030(6) 0.050(7) 0.189(16) -0.011(8) -0.004(7) 0.013(5)
C106 0.036(7) 0.031(7) 0.29(2) 0.012(11) -0.040(11) -0.001(6)
C107 0.054(9) 0.083(12) 0.25(3) 0.076(15) -0.007(13) 0.036(9)
C108 0.037(6) 0.026(6) 0.24(2) 0.034(9) 0.028(8) 0.012(5)
C109 0.034(5) 0.034(5) 0.091(8) 0.017(5) 0.007(5) 0.020(4)
C110 0.030(5) 0.034(5) 0.089(7) -0.003(5) -0.013(5) 0.016(4)
C111 0.037(5) 0.033(5) 0.060(6) 0.013(5) -0.005(5) 0.024(4)
C112 0.026(5) 0.035(5) 0.067(6) 0.019(4) -0.002(4) 0.015(4)
C113 0.023(4) 0.028(4) 0.122(9) 0.010(5) 0.009(5) 0.016(4)
C114 0.055(9) 0.044(8) 0.23(3) -0.004(10) 0.014(10) 0.040(7)
C115 0.062(8) 0.062(8) 0.109(9) 0.013(8) 0.010(8) 0.047(7)
C116 0.040(6) 0.048(6) 0.100(8) 0.008(6) -0.003(6) 0.018(5)
C117 0.049(6) 0.031(6) 0.114(10) -0.013(6) -0.038(6) 0.024(5)
C118 0.025(5) 0.029(6) 0.158(14) 0.020(7) -0.015(7) 0.014(4)
C119 0.024(5) 0.037(5) 0.090(8) 0.001(5) -0.025(5) 0.012(4)
C120 0.031(6) 0.033(6) 0.137(13) 0.006(7) -0.004(7) 0.011(5)
C201 0.029(4) 0.035(5) 0.084(7) -0.005(5) -0.004(5) 0.016(4)
C202 0.056(6) 0.038(5) 0.062(6) 0.015(6) 0.029(6) 0.026(5)
C203 0.049(6) 0.003(4) 0.075(7) 0.000(4) 0.018(5) 0.000(4)
C204 0.039(5) 0.041(5) 0.048(6) 0.004(5) 0.005(4) 0.022(4)
C205 0.048(6) 0.029(5) 0.126(10) 0.008(6) -0.003(6) 0.012(5)
C206 0.063(8) 0.049(7) 0.156(12) 0.016(8) 0.021(8) 0.052(6)
C207 0.037(7) 0.069(9) 0.177(18) -0.018(9) 0.005(8) 0.044(7)
C208 0.030(5) 0.035(5) 0.162(12) -0.008(6) 0.015(6) 0.028(4)
C209 0.034(5) 0.031(5) 0.096(8) -0.004(5) 0.001(5) 0.021(4)
C210 0.034(5) 0.039(5) 0.106(9) 0.022(5) 0.021(5) 0.015(4)
C211 0.026(4) 0.036(5) 0.057(5) -0.007(6) 0.002(5) 0.016(4)
C212 0.042(6) 0.026(5) 0.074(7) 0.001(4) 0.026(5) 0.014(4)
C213 0.027(5) 0.022(5) 0.221(18) -0.013(7) -0.020(8) 0.010(4)
C214 0.046(10) 0.037(8) 0.40(4) -0.05(2) -0.05(2) 0.016(7)
C215 0.058(11) 0.068(13) 0.22(2) -0.013(12) 0.030(13) 0.030(10)
C216 0.065(9) 0.062(8) 0.150(14) 0.002(8) 0.015(9) 0.027(7)
C217 0.030(5) 0.034(5) 0.092(8) 0.028(5) 0.019(5) 0.018(4)
C218 0.035(6) 0.022(5) 0.143(13) 0.001(7) -0.009(8) 0.009(4)
C219 0.059(8) 0.037(6) 0.130(11) 0.046(7) 0.053(8) 0.025(6)
C220 0.028(5) 0.025(5) 0.178(15) 0.020(8) -0.001(9) 0.013(4)
C302 0.049(6) 0.043(5) 0.062(6) 0.012(7) 0.008(7) 0.024(5)
C303 0.060(6) 0.044(5) 0.070(7) 0.021(5) 0.014(5) 0.044(5)
C304 0.053(6) 0.037(5) 0.044(6) 0.008(4) 0.021(5) 0.021(4)
C305 0.054(8) 0.053(7) 0.138(13) 0.005(7) -0.012(8) 0.023(6)
C306 0.032(6) 0.086(9) 0.082(8) 0.005(6) -0.016(5) 0.021(6)
C307 0.030(6) 0.052(7) 0.149(13) -0.001(10) 0.022(9) 0.010(5)
C308 0.047(6) 0.050(6) 0.095(9) 0.014(6) 0.009(6) 0.022(5)
C309 0.049(6) 0.045(5) 0.086(8) -0.001(5) -0.012(5) 0.034(5)
C310 0.063(7) 0.048(6) 0.073(8) 0.014(5) -0.012(5) 0.035(5)
C311 0.026(4) 0.022(4) 0.054(5) -0.001(5) 0.007(5) 0.007(3)
C312 0.036(5) 0.056(6) 0.069(7) 0.027(5) 0.016(5) 0.022(5)
C313 0.044(6) 0.030(5) 0.154(12) -0.009(7) -0.022(7) 0.025(5)
C314 0.064(9) 0.023(6) 0.40(3) -0.027(17) -0.038(19) 0.029(6)
C315 0.066(8) 0.038(7) 0.124(11) 0.015(7) -0.007(7) 0.019(6)
C317 0.040(6) 0.037(5) 0.060(7) 0.007(4) -0.016(5) 0.016(4)
C318 0.038(5) 0.033(5) 0.102(9) -0.004(7) -0.006(8) 0.025(4)
C319 0.042(6) 0.043(6) 0.098(9) 0.036(5) 0.002(5) 0.029(5)
C320 0.033(5) 0.028(5) 0.134(11) 0.019(8) 0.000(8) 0.019(4)
C402 0.024(4) 0.032(4) 0.005(4) -0.001(3) 0.004(3) 0.016(3)
C403 0.047(5) 0.050(6) 0.011(4) 0.018(4) 0.008(4) 0.038(5)
C405 0.055(7) 0.065(7) 0.030(5) 0.008(5) 0.014(5) 0.036(6)
C406 0.042(8) 0.091(10) 0.105(11) 0.043(9) 0.033(8) 0.033(7)
C407 0.036(6) 0.061(7) 0.104(11) -0.001(7) -0.011(7) 0.011(5)
C408 0.028(5) 0.038(5) 0.056(6) 0.007(4) -0.012(4) 0.011(4)
C410 0.034(4) 0.030(4) 0.006(3) 0.004(3) 0.006(3) 0.021(4)
C411 0.016(3) 0.008(3) 0.023(4) 0.001(3) -0.006(3) 0.007(3)
C412 0.024(4) 0.028(4) 0.018(4) 0.010(4) 0.010(4) 0.016(4)
C413 0.033(5) 0.020(4) 0.060(6) 0.012(4) 0.009(4) 0.015(4)
C414 0.068(7) 0.024(5) 0.093(9) 0.009(5) 0.014(6) 0.023(5)
C415 0.059(7) 0.035(6) 0.053(7) -0.011(5) 0.005(6) 0.015(5)
C416 0.060(7) 0.040(6) 0.039(5) -0.016(5) 0.008(5) 0.023(5)
C417 0.036(5) 0.032(5) 0.026(5) 0.022(4) 0.004(4) 0.017(4)
C418 0.027(5) 0.020(4) 0.048(6) 0.004(4) 0.002(4) 0.016(4)
C419 0.028(4) 0.034(5) 0.025(5) 0.018(4) 0.004(4) 0.020(4)
C420 0.016(4) 0.017(4) 0.030(5) 0.002(3) 0.001(3) 0.006(3)
O101 0.058(5) 0.075(5) 0.096(7) -0.003(5) -0.007(5) 0.043(4)
O102 0.052(4) 0.089(5) 0.050(4) -0.002(4) 0.002(3) 0.047(4)
O201 0.058(5) 0.055(5) 0.089(6) 0.004(4) -0.002(5) 0.029(4)
O202 0.060(4) 0.050(4) 0.048(4) 0.004(3) 0.015(3) 0.021(3)
O301 0.066(5) 0.057(5) 0.095(6) -0.007(4) 0.006(5) 0.046(4)
O302 0.088(5) 0.064(5) 0.052(4) 0.008(3) 0.006(4) 0.053(4)
|
1101056.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101056.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101056
loop_
_publ_author_name
'Coles, Simon J.'
'Hursthouse, Michael B.'
'Whitby, Richard J.'
'Hunter, Rupert'
_journal_name_full 'private communication'
_chemical_formula_sum 'C13 H13 N O3'
_chemical_formula_weight 231.24
_space_group_IT_number 19
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall 'P 2ac 2ab'
_symmetry_space_group_name_H-M 'P 21 21 21'
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 6.80780(10)
_cell_length_b 9.3184(2)
_cell_length_c 17.5481(3)
_cell_measurement_temperature 120(2)
_cell_volume 1113.21(3)
_diffrn_ambient_temperature 120(2)
_exptl_crystal_density_diffrn 1.380
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_database_code 1101056
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.06418(19) 0.03986(13) 0.68464(7) 0.0278(3) Uani 1 1 d . . .
H1A H -0.0647 0.0023 0.7016 0.033 Uiso 1 1 calc R . .
H1B H 0.1685 -0.0086 0.7143 0.033 Uiso 1 1 calc R . .
C2 C 0.07434(17) 0.25104(12) 0.62510(6) 0.0210(2) Uani 1 1 d . . .
C3 C 0.07366(19) 0.39351(13) 0.60667(7) 0.0250(3) Uani 1 1 d . . .
H3 H 0.0697 0.4663 0.6446 0.030 Uiso 1 1 calc R . .
C4 C 0.07915(18) 0.42614(12) 0.52902(6) 0.0227(2) Uani 1 1 d . . .
H4 H 0.0803 0.5240 0.5139 0.027 Uiso 1 1 calc R . .
C5 C 0.08296(16) 0.32044(11) 0.47310(6) 0.0179(2) Uani 1 1 d . . .
C6 C 0.08643(17) 0.17450(11) 0.49414(6) 0.0193(2) Uani 1 1 d . . .
H6 H 0.0913 0.1002 0.4571 0.023 Uiso 1 1 calc R . .
C7 C 0.08251(17) 0.14499(12) 0.57029(6) 0.0206(2) Uani 1 1 d . . .
C8 C 0.08352(15) 0.36493(11) 0.39346(6) 0.0189(2) Uani 1 1 d . . .
H8 H 0.1051 0.4640 0.3838 0.023 Uiso 1 1 calc R . .
C9 C 0.05682(17) 0.28100(11) 0.33288(6) 0.0189(2) Uani 1 1 d . . .
H9 H 0.0316 0.1816 0.3400 0.023 Uiso 1 1 calc R . .
C10 C 0.06582(17) 0.33973(11) 0.25505(6) 0.0181(2) Uani 1 1 d . . .
C11 C 0.06070(19) 0.27891(13) 0.11941(6) 0.0246(2) Uani 1 1 d . . .
H11A H 0.1387 0.2051 0.0924 0.030 Uiso 1 1 calc R . .
H11B H 0.1310 0.3714 0.1143 0.030 Uiso 1 1 calc R . .
C12 C -0.1355(2) 0.29178(13) 0.08142(7) 0.0271(3) Uani 1 1 d . . .
H12 H -0.1365 0.3163 0.0289 0.032 Uiso 1 1 calc R . .
C13 C -0.3063(2) 0.27201(14) 0.11463(8) 0.0318(3) Uani 1 1 d . . .
H13A H -0.3120 0.2473 0.1671 0.038 Uiso 1 1 calc R . .
H13B H -0.4242 0.2824 0.0862 0.038 Uiso 1 1 calc R . .
N1 N 0.05078(15) 0.24133(10) 0.19943(5) 0.0207(2) Uani 1 1 d . . .
O1 O 0.07317(15) 0.19112(9) 0.69641(4) 0.0291(2) Uani 1 1 d . . .
O2 O 0.09093(14) 0.01307(9) 0.60473(5) 0.0295(2) Uani 1 1 d . . .
O3 O 0.09109(14) 0.46900(8) 0.24144(5) 0.0249(2) Uani 1 1 d . . .
H1N H 0.017(2) 0.1482(18) 0.2124(9) 0.035(4) Uiso 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0308(6) 0.0316(6) 0.0211(5) 0.0058(5) 0.0013(5) 0.0045(6)
C2 0.0188(5) 0.0296(6) 0.0144(5) 0.0010(4) -0.0010(4) -0.0014(5)
C3 0.0295(6) 0.0260(5) 0.0194(5) -0.0046(4) -0.0004(5) -0.0030(5)
C4 0.0253(5) 0.0213(5) 0.0214(5) -0.0018(4) 0.0003(5) -0.0017(5)
C5 0.0148(5) 0.0212(5) 0.0177(5) -0.0015(4) -0.0003(4) -0.0004(4)
C6 0.0202(5) 0.0210(5) 0.0167(5) -0.0013(4) 0.0009(4) 0.0005(4)
C7 0.0174(5) 0.0225(5) 0.0219(5) 0.0024(4) 0.0003(4) 0.0010(5)
C8 0.0174(5) 0.0193(5) 0.0201(5) 0.0007(4) 0.0005(4) 0.0005(4)
C9 0.0202(5) 0.0192(5) 0.0174(5) 0.0012(4) -0.0002(4) 0.0000(5)
C10 0.0174(5) 0.0192(5) 0.0178(5) 0.0001(4) -0.0004(4) 0.0004(5)
C11 0.0329(6) 0.0258(5) 0.0152(5) -0.0010(4) 0.0032(5) -0.0026(5)
C12 0.0426(7) 0.0203(5) 0.0183(5) -0.0001(4) -0.0046(5) 0.0012(5)
C13 0.0361(7) 0.0297(6) 0.0296(6) -0.0005(5) -0.0088(5) 0.0042(6)
N1 0.0276(5) 0.0184(4) 0.0160(4) 0.0000(3) -0.0002(4) -0.0003(4)
O1 0.0372(5) 0.0340(5) 0.0162(4) 0.0036(3) -0.0008(4) -0.0025(4)
O2 0.0422(5) 0.0246(4) 0.0217(4) 0.0053(3) 0.0024(4) 0.0022(4)
O3 0.0370(5) 0.0173(4) 0.0206(4) 0.0008(3) 0.0014(3) -0.0011(4)
|
1101057.cif | #------------------------------------------------------------------------------
#$Date: 2017-08-16 02:43:38 +0300 (Wed, 16 Aug 2017) $
#$Revision: 199777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/10/1101057.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101057
loop_
_publ_author_name
'Salas, Juan M.'
'Quir\'os, Miguel'
'Abul Haj, Mohammad'
'Mag\'an, Rosa'
'Mar\'in, Clotilde'
'S\'achez-Moreno, Manuel'
'Faure, Ren\'e'
_publ_section_title
;
Activity of Pt(II) and Ru(III) Triazolopyrimidine Complexes Against Parasites
of the Genus Leishmania, Trypanosomas and Phytomonas
;
_journal_coden_ASTM MBADEI
_journal_issue 3
_journal_name_full 'Metal-Based Drugs'
_journal_page_first 119
_journal_page_last 124
_journal_paper_doi 10.1155/MBD.2001.119
_journal_volume 8
_journal_year 2001
_chemical_formula_sum 'C10 H12 Cl2 N8 O4 Pt'
_chemical_formula_weight 574.27
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90.00
_cell_angle_beta 112.08(3)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 10.046(2)
_cell_length_b 13.354(3)
_cell_length_c 13.128(3)
_cell_measurement_temperature 297(2)
_cell_volume 1631.9(6)
_diffrn_ambient_temperature 297(2)
_exptl_crystal_density_diffrn 2.337
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 1101057
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt 0.10223(3) 0.002981(18) 0.19406(2) 0.01907(13) Uani 1 1 d . . .
Cl1 Cl 0.2125(2) -0.15063(13) 0.23659(18) 0.0287(4) Uani 1 1 d . . .
Cl2 Cl -0.1072(2) -0.05871(15) 0.19788(18) 0.0317(5) Uani 1 1 d . . .
N1A N 0.4177(8) 0.1308(6) 0.0954(6) 0.0358(17) Uani 1 1 d . . .
C2A C 0.2972(10) 0.0870(7) 0.0841(7) 0.0334(19) Uani 1 1 d . . .
H2A H 0.2283 0.0715 0.0155 0.040 Uiso 1 1 d R . .
N3A N 0.2783(7) 0.0650(5) 0.1798(5) 0.0240(14) Uani 1 1 d . . .
C3AA C 0.3974(8) 0.0996(5) 0.2566(6) 0.0198(15) Uani 1 1 d . . .
N4A N 0.4379(8) 0.1013(5) 0.3675(6) 0.0282(15) Uani 1 1 d . . .
H4A H 0.3841 0.0767 0.3991 0.034 Uiso 1 1 d R . .
C5A C 0.5674(9) 0.1436(6) 0.4268(6) 0.0264(17) Uani 1 1 d . . .
H5A H 0.5968 0.1456 0.5030 0.032 Uiso 1 1 d R . .
C6A C 0.6554(9) 0.1830(6) 0.3805(8) 0.0311(19) Uani 1 1 d . . .
H6A H 0.7418 0.2117 0.4258 0.037 Uiso 1 1 d R . .
C7A C 0.6204(9) 0.1821(6) 0.2638(8) 0.0314(19) Uani 1 1 d . . .
O7A O 0.6888(7) 0.2128(5) 0.2116(6) 0.0436(16) Uani 1 1 d . . .
N8A N 0.4797(8) 0.1400(5) 0.2079(6) 0.0286(15) Uani 1 1 d . . .
N1B N -0.1092(7) 0.2756(5) 0.0757(5) 0.0238(14) Uani 1 1 d . . .
C2B C -0.0637(8) 0.1855(5) 0.0669(7) 0.0256(17) Uani 1 1 d . . .
H2B H -0.0807 0.1553 -0.0007 0.031 Uiso 1 1 d R . .
N3B N 0.0107(7) 0.1391(5) 0.1646(5) 0.0230(13) Uani 1 1 d . . .
C3AB C 0.0078(8) 0.2053(5) 0.2402(6) 0.0196(14) Uani 1 1 d . . .
N4B N 0.0607(7) 0.2013(4) 0.3504(5) 0.0225(13) Uani 1 1 d . . .
H4B H 0.1060 0.1492 0.3845 0.027 Uiso 1 1 d R . .
C5B C 0.0411(8) 0.2819(6) 0.4071(6) 0.0238(16) Uani 1 1 d . . .
H5B H 0.0774 0.2791 0.4835 0.029 Uiso 1 1 d R . .
C6B C -0.0288(9) 0.3656(6) 0.3571(7) 0.0245(16) Uani 1 1 d . . .
H6B H -0.0403 0.4182 0.3996 0.029 Uiso 1 1 d R . .
C7B C -0.0859(8) 0.3747(5) 0.2386(6) 0.0170(14) Uani 1 1 d . . .
O7B O -0.1468(6) 0.4471(4) 0.1834(4) 0.0264(12) Uani 1 1 d . . .
N8B N -0.0618(6) 0.2878(4) 0.1879(5) 0.0180(12) Uani 1 1 d . . .
O1W O 0.2365(7) 0.0431(4) 0.4576(5) 0.0300(13) Uani 1 1 d D . .
H11W H 0.265(11) 0.028(8) 0.526(2) 0.036 Uiso 1 1 d D . .
H12W H 0.174(8) -0.002(5) 0.453(10) 0.036 Uiso 1 1 d D . .
O2W O 0.0306(13) -0.1032(10) 0.4471(8) 0.091(4) Uani 1 1 d D . .
H21W H 0.012(18) -0.066(12) 0.494(11) 0.110 Uiso 1 1 d D . .
H22W H -0.012(16) -0.100(13) 0.3768(18) 0.110 Uiso 1 1 d D . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pt 0.01844(19) 0.01414(19) 0.0247(2) -0.00248(10) 0.00819(13) -0.00202(9)
Cl1 0.0288(10) 0.0169(9) 0.0396(11) 0.0005(7) 0.0119(9) 0.0042(7)
Cl2 0.0258(10) 0.0281(10) 0.0404(12) 0.0024(8) 0.0112(9) -0.0057(8)
N1A 0.034(4) 0.046(5) 0.027(4) 0.007(3) 0.012(3) -0.004(3)
C2A 0.029(5) 0.038(5) 0.031(4) 0.009(4) 0.009(4) 0.002(4)
N3A 0.026(3) 0.022(3) 0.023(3) 0.004(3) 0.008(3) -0.003(3)
C3AA 0.019(4) 0.016(3) 0.025(4) 0.003(3) 0.010(3) 0.000(3)
N4A 0.032(4) 0.022(3) 0.032(4) 0.000(3) 0.013(3) 0.005(3)
C5A 0.028(4) 0.030(4) 0.016(4) -0.005(3) 0.003(3) 0.004(3)
C6A 0.027(4) 0.020(4) 0.042(5) -0.009(3) 0.009(4) -0.004(3)
C7A 0.021(4) 0.028(4) 0.045(5) -0.003(4) 0.012(4) -0.003(3)
O7A 0.039(4) 0.044(4) 0.057(4) -0.006(3) 0.028(3) -0.015(3)
N8A 0.028(4) 0.026(3) 0.033(4) 0.002(3) 0.013(3) 0.000(3)
N1B 0.029(4) 0.019(3) 0.020(3) -0.001(2) 0.005(3) -0.001(3)
C2B 0.029(4) 0.014(3) 0.028(4) 0.003(3) 0.005(3) 0.000(3)
N3B 0.024(3) 0.018(3) 0.026(3) -0.005(3) 0.008(3) -0.004(2)
C3AB 0.018(4) 0.019(3) 0.026(4) -0.001(3) 0.012(3) 0.001(3)
N4B 0.026(3) 0.012(3) 0.025(3) 0.002(2) 0.004(3) -0.004(2)
C5B 0.025(4) 0.026(4) 0.016(4) -0.003(3) 0.003(3) -0.005(3)
C6B 0.026(4) 0.019(4) 0.033(4) -0.004(3) 0.015(3) -0.006(3)
C7B 0.016(3) 0.013(3) 0.022(4) -0.001(3) 0.008(3) -0.004(2)
O7B 0.039(3) 0.010(2) 0.029(3) 0.004(2) 0.012(3) 0.006(2)
N8B 0.020(3) 0.013(3) 0.019(3) 0.002(2) 0.004(2) 0.003(2)
O1W 0.034(3) 0.026(3) 0.024(3) -0.001(2) 0.005(3) -0.007(2)
O2W 0.082(7) 0.118(9) 0.049(6) 0.033(6) -0.003(5) -0.044(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt N3B 2.008(6) . ?
Pt N3A 2.025(7) . ?
Pt Cl2 2.278(2) . ?
Pt Cl1 2.2981(18) . ?
N1A C2A 1.301(11) . ?
N1A N8A 1.376(10) . ?
C2A N3A 1.371(11) . ?
N3A C3AA 1.324(10) . ?
C3AA N8A 1.334(10) . ?
C3AA N4A 1.357(11) . ?
N4A C5A 1.363(10) . ?
C5A C6A 1.354(12) . ?
C6A C7A 1.437(13) . ?
C7A O7A 1.210(11) . ?
C7A N8A 1.439(10) . ?
N1B C2B 1.308(10) . ?
N1B N8B 1.377(9) . ?
C2B N3B 1.367(10) . ?
N3B C3AB 1.337(9) . ?
C3AB N4B 1.342(10) . ?
C3AB N8B 1.347(9) . ?
N4B C5B 1.364(10) . ?
C5B C6B 1.351(11) . ?
C6B C7B 1.447(11) . ?
C7B O7B 1.225(9) . ?
C7B N8B 1.403(9) . ?
|
1101058.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-25 00:04:19 +0300 (Mon, 25 Sep 2017) $
#$Revision: 201202 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/10/1101058.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101058
loop_
_publ_author_name
'Mohammad Abul Haj'
'Miguel Quir\'os'
'Juan M. Salas'
'Ren\'e Faure'
_publ_section_title
;
Silver complexes with triazolopyrimidine ligands containing an exocyclic
oxygen atom: X-ray evidence for an unusual tautomeric form.
;
_journal_name_full 'Dalton Transactions'
_journal_page_first 1798
_journal_page_last 1801
_journal_paper_doi 10.1039/B100869M
_journal_year 2001
_chemical_formula_sum 'C10 H8 Ag2 N10 O8'
_chemical_formula_weight 612.00
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90.00
_cell_angle_beta 97.946(9)
_cell_angle_gamma 90.00
_cell_formula_units_Z 2
_cell_length_a 5.3881(7)
_cell_length_b 18.245(2)
_cell_length_c 8.7100(8)
_cell_measurement_temperature 293(2)
_cell_volume 848.04(17)
_diffrn_ambient_temperature 293(2)
_exptl_crystal_density_diffrn 2.397
_refine_diff_density_rms 0.370
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 1101058
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag Ag 0.29425(11) 0.44307(3) 0.53102(5) 0.0399(2) Uani 1 1 d . . .
N1 N 0.2359(13) 0.5582(3) 0.9634(6) 0.0412(15) Uani 1 1 d . . .
C2 C 0.1781(14) 0.5113(4) 0.8489(7) 0.0362(15) Uani 1 1 d . . .
H2 H 0.0519 0.4766 0.8501 0.043 Uiso 1 1 d R . .
N3 N 0.3134(11) 0.5167(3) 0.7290(5) 0.0310(12) Uani 1 1 d . . .
C3A C 0.4730(14) 0.5717(3) 0.7723(6) 0.0300(13) Uani 1 1 d . . .
N4 N 0.6527(10) 0.6005(3) 0.6965(5) 0.0276(11) Uani 1 1 d . . .
C5 C 0.7867(13) 0.6559(3) 0.7662(6) 0.0319(14) Uani 1 1 d . . .
O5 O 0.9630(10) 0.6811(3) 0.6926(6) 0.0410(12) Uani 1 1 d D . .
H5 H 1.026(16) 0.718(3) 0.744(9) 0.049 Uiso 1 1 d D . .
C6 C 0.7410(15) 0.6833(4) 0.9146(7) 0.0386(15) Uani 1 1 d . . .
H6 H 0.8373 0.7217 0.9612 0.046 Uiso 1 1 d R . .
C7 C 0.5605(15) 0.6539(4) 0.9855(7) 0.0374(15) Uani 1 1 d . . .
H7 H 0.5274 0.6711 1.0811 0.045 Uiso 1 1 d R . .
N8 N 0.4274(11) 0.5978(3) 0.9125(5) 0.0313(11) Uani 1 1 d . . .
N1N N -0.1162(13) 0.3452(3) 0.6736(7) 0.0405(15) Uani 1 1 d . . .
O1N O 0.1175(11) 0.3400(3) 0.6919(7) 0.0473(13) Uani 1 1 d . . .
O2N O -0.2427(12) 0.2903(3) 0.7022(9) 0.0637(17) Uani 1 1 d . . .
O3N O -0.2144(13) 0.4032(4) 0.6279(10) 0.073(2) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag 0.0516(5) 0.0431(3) 0.0277(3) -0.00959(18) 0.0155(2) -0.0119(2)
N1 0.048(4) 0.051(3) 0.027(2) -0.003(2) 0.017(3) -0.004(3)
C2 0.036(4) 0.045(3) 0.030(3) -0.001(3) 0.012(3) 0.002(3)
N3 0.036(3) 0.034(2) 0.025(2) -0.0037(18) 0.012(2) 0.000(2)
C3A 0.038(4) 0.031(3) 0.022(2) 0.000(2) 0.007(2) 0.005(3)
N4 0.031(3) 0.028(2) 0.026(2) -0.0004(17) 0.012(2) 0.000(2)
C5 0.038(4) 0.035(3) 0.023(2) -0.001(2) 0.005(2) -0.001(3)
O5 0.046(3) 0.043(2) 0.036(2) -0.0041(19) 0.014(2) -0.014(2)
C6 0.049(5) 0.038(3) 0.028(3) -0.007(2) 0.001(3) -0.004(3)
C7 0.047(5) 0.043(3) 0.022(2) -0.007(2) 0.006(3) 0.002(3)
N8 0.033(3) 0.040(3) 0.022(2) -0.0038(19) 0.008(2) 0.002(2)
N1N 0.050(5) 0.036(3) 0.035(3) 0.002(2) 0.004(3) -0.007(3)
O1N 0.033(3) 0.051(3) 0.058(3) 0.005(2) 0.007(2) 0.000(2)
O2N 0.045(4) 0.055(3) 0.092(5) 0.011(3) 0.012(3) -0.009(3)
O3N 0.059(4) 0.047(3) 0.106(6) 0.015(3) -0.018(4) 0.012(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag N3 2.177(5) . ?
Ag N4 2.190(5) 3_666 ?
Ag O1N 2.603(6) . ?
Ag O3N 2.763(7) 1_655 ?
Ag Ag 3.1393(11) 3_666 ?
N1 C2 1.318(9) . ?
N1 N8 1.382(8) . ?
C2 N3 1.358(8) . ?
N3 C3A 1.341(9) . ?
C3A N4 1.352(8) . ?
C3A N8 1.364(7) . ?
N4 C5 1.338(8) . ?
N4 Ag 2.190(5) 3_666 ?
C5 O5 1.301(8) . ?
C5 C6 1.439(8) . ?
C6 C7 1.335(11) . ?
C7 N8 1.356(8) . ?
N1N O3N 1.224(8) . ?
N1N O1N 1.251(9) . ?
N1N O2N 1.256(8) . ?
|
1101059.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101059.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101059
loop_
_publ_author_name
'Mohammad Abul Haj'
'Miguel Quir\'os'
'Juan M. Salas'
'Ren\'e Faure'
_publ_section_title
;
Silver complexes with triazolopyrimidine ligands containing an exocyclic
oxygen atom: X-ray evidence for an unusual tautomeric form.
;
_journal_name_full 'Dalton Transactions'
_journal_page_first 1798
_journal_page_last 1801
_journal_paper_doi 10.1039/B100869M
_journal_year 2001
_chemical_formula_sum 'C10 H12 Ag2 Cl2 N8 O12'
_chemical_formula_weight 722.92
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 74.07(3)
_cell_angle_beta 81.49(3)
_cell_angle_gamma 76.53(3)
_cell_formula_units_Z 1
_cell_length_a 5.6419(11)
_cell_length_b 8.6644(17)
_cell_length_c 11.136(2)
_cell_measurement_temperature 295(2)
_cell_volume 507.02(17)
_diffrn_ambient_temperature 295(2)
_exptl_crystal_density_diffrn 2.368
_refine_diff_density_rms 0.151
_cod_database_code 1101059
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag Ag 0.21431(7) 0.54241(5) 0.40481(4) 0.03778(17) Uani 1 1 d . . .
N1 N 0.2721(8) 0.9228(6) 0.5810(5) 0.0356(10) Uani 1 1 d . . .
C2 C 0.3372(9) 0.8329(6) 0.5008(5) 0.0318(10) Uani 1 1 d . . .
H2 H 0.4702 0.8450 0.4413 0.038 Uiso 1 1 d R . .
N3 N 0.1987(8) 0.7194(5) 0.5092(4) 0.0304(9) Uani 1 1 d . . .
C3A C 0.0338(8) 0.7402(6) 0.6055(5) 0.0255(9) Uani 1 1 d . . .
N4 N -0.1498(7) 0.6614(5) 0.6544(4) 0.0271(8) Uani 1 1 d . . .
C5 C -0.2905(9) 0.7068(6) 0.7506(5) 0.0283(10) Uani 1 1 d . . .
O5 O -0.4645(8) 0.6252(5) 0.7960(4) 0.0437(10) Uani 1 1 d D . .
H5 H -0.539(12) 0.654(9) 0.863(4) 0.052 Uiso 1 1 d D . .
C6 C -0.2529(10) 0.8345(7) 0.7988(5) 0.0341(11) Uani 1 1 d . . .
H6 H -0.3558 0.8645 0.8655 0.041 Uiso 1 1 d R . .
C7 C -0.0679(10) 0.9115(6) 0.7469(5) 0.0340(11) Uani 1 1 d . . .
H7 H -0.0390 0.9954 0.7764 0.041 Uiso 1 1 d R . .
N8 N 0.0748(7) 0.8617(5) 0.6499(4) 0.0281(8) Uani 1 1 d . . .
Cl Cl -0.2926(3) 0.7258(2) 0.18600(14) 0.0433(3) Uani 1 1 d . . .
O1P O -0.1793(9) 0.6089(7) 0.1158(5) 0.0616(13) Uani 1 1 d . . .
O2P O -0.5431(13) 0.7743(11) 0.1753(10) 0.130(4) Uani 1 1 d . . .
O3P O -0.282(2) 0.6554(17) 0.3091(7) 0.213(8) Uani 1 1 d . . .
O4P O -0.185(3) 0.8510(19) 0.1556(18) 0.285(11) Uani 1 1 d . . .
O1W O -0.7360(9) 0.7102(8) 0.9768(5) 0.0594(13) Uani 1 1 d D . .
H11W H -0.869(9) 0.675(10) 1.007(7) 0.071 Uiso 1 1 d D . .
H12W H -0.679(16) 0.729(11) 1.037(6) 0.071 Uiso 1 1 d D . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag 0.0407(3) 0.0392(3) 0.0437(3) -0.0260(2) 0.01053(18) -0.01835(18)
N1 0.034(2) 0.040(2) 0.041(2) -0.016(2) 0.0037(19) -0.0198(19)
C2 0.030(2) 0.036(3) 0.033(3) -0.011(2) 0.001(2) -0.013(2)
N3 0.030(2) 0.031(2) 0.034(2) -0.0140(19) 0.0054(17) -0.0131(17)
C3A 0.026(2) 0.023(2) 0.029(2) -0.0101(19) 0.0021(18) -0.0078(17)
N4 0.0277(19) 0.0250(19) 0.034(2) -0.0151(18) 0.0054(16) -0.0113(15)
C5 0.032(2) 0.028(2) 0.028(2) -0.013(2) 0.0051(19) -0.0092(19)
O5 0.047(2) 0.048(2) 0.044(2) -0.024(2) 0.0222(18) -0.0273(18)
C6 0.039(3) 0.036(3) 0.031(3) -0.017(2) 0.005(2) -0.008(2)
C7 0.045(3) 0.032(3) 0.032(3) -0.018(2) 0.003(2) -0.015(2)
N8 0.0263(19) 0.031(2) 0.032(2) -0.0132(18) 0.0004(16) -0.0102(16)
Cl 0.0395(7) 0.0573(9) 0.0414(7) -0.0221(7) 0.0040(6) -0.0192(6)
O1P 0.053(3) 0.068(3) 0.073(3) -0.038(3) 0.022(2) -0.022(2)
O2P 0.079(5) 0.141(7) 0.209(10) -0.135(7) -0.060(6) 0.042(5)
O3P 0.224(12) 0.256(14) 0.054(4) -0.039(7) -0.018(6) 0.158(11)
O4P 0.289(16) 0.294(16) 0.41(2) -0.298(17) 0.257(16) -0.263(15)
O1W 0.043(2) 0.099(4) 0.049(3) -0.037(3) 0.017(2) -0.031(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag N3 2.144(4) . ?
Ag N4 2.167(4) 2_566 ?
Ag O3P 2.997(12) . ?
Ag Ag 3.0559(13) 2_566 ?
N1 C2 1.301(7) . ?
N1 N8 1.381(6) . ?
C2 N3 1.368(6) . ?
N3 C3A 1.335(6) . ?
C3A N4 1.339(6) . ?
C3A N8 1.356(6) . ?
N4 C5 1.329(7) . ?
N4 Ag 2.167(4) 2_566 ?
C5 O5 1.304(6) . ?
C5 C6 1.423(7) . ?
C6 C7 1.343(8) . ?
C7 N8 1.355(7) . ?
Cl O4P 1.304(9) . ?
Cl O3P 1.342(8) . ?
Cl O2P 1.391(7) . ?
Cl O1P 1.425(5) . ?
|
1101060.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101060.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101060
loop_
_publ_author_name
'Mohammad Abul Haj'
'Miguel Quir\'os'
'Juan M. Salas'
'Ren\'e Faure'
_publ_section_title
;
Silver complexes with triazolopyrimidine ligands containing an exocyclic
oxygen atom: X-ray evidence for an unusual tautomeric form.
;
_journal_name_full 'Dalton Transactions'
_journal_page_first 1798
_journal_page_last 1801
_journal_paper_doi 10.1039/B100869M
_journal_year 2001
_chemical_formula_sum 'C5 H4 Ag Cl N4 O5'
_chemical_formula_weight 343.44
_space_group_IT_number 9
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall 'C -2yc'
_symmetry_space_group_name_H-M 'C 1 c 1'
_cell_angle_alpha 90.00
_cell_angle_beta 93.379(10)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 6.6046(10)
_cell_length_b 14.487(2)
_cell_length_c 9.9594(12)
_cell_measurement_temperature 293(2)
_cell_volume 951.3(2)
_diffrn_ambient_temperature 293(2)
_exptl_crystal_density_diffrn 2.398
_refine_diff_density_rms 0.162
_cod_original_sg_symbol_H-M 'C c'
_cod_database_code 1101060
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag Ag 0.5000 0.37389(5) 0.5000 0.0469(2) Uani 1 1 d . . .
N1 N 0.1619(11) 0.3522(5) 0.4652(7) 0.0354(12) Uani 1 1 d . . .
C2 C -0.0040(18) 0.3639(6) 0.5278(7) 0.0389(18) Uani 1 1 d . . .
H2 H -0.0046 0.3652 0.6212 0.047 Uiso 1 1 d R . .
N3 N -0.1770(13) 0.3729(5) 0.4476(7) 0.0388(14) Uani 1 1 d . . .
C3A C -0.1094(11) 0.3631(5) 0.3248(8) 0.0313(13) Uani 1 1 d . . .
N4 N -0.2131(13) 0.3652(5) 0.2037(7) 0.0391(15) Uani 1 1 d . . .
H4 H -0.3418 0.3748 0.1972 0.047 Uiso 1 1 d R . .
C5 C -0.1039(14) 0.3516(7) 0.0911(8) 0.0409(17) Uani 1 1 d . . .
H5 H -0.1732 0.3526 0.0071 0.049 Uiso 1 1 d R . .
C6 C 0.0957(12) 0.3372(7) 0.0980(8) 0.0405(16) Uani 1 1 d . . .
H6 H 0.1611 0.3307 0.0184 0.049 Uiso 1 1 d R . .
C7 C 0.2144(10) 0.3321(5) 0.2234(8) 0.0332(14) Uani 1 1 d . . .
O7 O 0.3931(9) 0.3141(5) 0.2424(7) 0.0456(14) Uani 1 1 d . . .
N8 N 0.0933(9) 0.3511(4) 0.3318(6) 0.0276(10) Uani 1 1 d . . .
Cl Cl 0.4515(5) 0.58807(13) 0.3192(2) 0.0455(5) Uani 1 1 d . . .
O1P O 0.4839(17) 0.5629(7) 0.4574(7) 0.071(2) Uani 1 1 d . . .
O2P O 0.348(3) 0.6678(8) 0.3001(14) 0.111(6) Uani 1 1 d . . .
O3P O 0.644(3) 0.602(2) 0.266(2) 0.193(13) Uani 1 1 d . . .
O4P O 0.378(5) 0.5170(9) 0.2463(16) 0.194(13) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag 0.0209(2) 0.0791(4) 0.0408(3) -0.0037(3) 0.00248(18) -0.0029(4)
N1 0.016(3) 0.054(3) 0.037(3) -0.001(3) 0.002(2) -0.005(3)
C2 0.034(4) 0.052(4) 0.031(5) 0.000(2) 0.006(4) -0.006(4)
N3 0.023(3) 0.058(4) 0.035(3) -0.006(2) 0.005(3) 0.004(3)
C3A 0.015(3) 0.041(3) 0.038(3) 0.005(2) 0.000(3) -0.001(2)
N4 0.025(3) 0.057(4) 0.035(3) 0.003(3) -0.001(3) 0.006(3)
C5 0.025(4) 0.066(5) 0.031(3) 0.005(3) -0.001(3) -0.001(3)
C6 0.020(3) 0.060(4) 0.042(4) -0.002(3) 0.011(3) -0.002(3)
C7 0.010(3) 0.047(3) 0.043(3) 0.000(3) 0.011(2) -0.002(2)
O7 0.007(2) 0.070(4) 0.060(4) -0.002(3) 0.009(2) 0.004(2)
N8 0.010(2) 0.038(2) 0.035(3) 0.001(2) 0.004(2) -0.0015(19)
Cl 0.0631(14) 0.0430(8) 0.0299(7) -0.0007(6) -0.0016(8) 0.0061(10)
O1P 0.075(6) 0.103(6) 0.036(3) 0.014(3) -0.003(4) -0.001(6)
O2P 0.145(16) 0.071(6) 0.121(10) 0.019(6) 0.033(10) 0.045(8)
O3P 0.085(14) 0.39(4) 0.114(14) 0.059(16) 0.063(12) 0.048(17)
O4P 0.36(4) 0.086(8) 0.120(10) -0.009(7) -0.119(16) -0.061(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag N3 2.226(8) 1_655 ?
Ag N1 2.262(7) . ?
Ag O7 2.760(7) . ?
Ag O1P 2.772(10) . ?
Ag O3P 2.78(2) 2_565 ?
N1 C2 1.303(12) . ?
N1 N8 1.378(9) . ?
C2 N3 1.361(13) . ?
N3 C3A 1.334(11) . ?
N3 Ag 2.226(8) 1_455 ?
C3A N8 1.348(9) . ?
C3A N4 1.352(10) . ?
N4 C5 1.383(12) . ?
C5 C6 1.332(12) . ?
C6 C7 1.436(12) . ?
C7 O7 1.213(9) . ?
C7 N8 1.408(9) . ?
Cl O4P 1.334(12) . ?
Cl O2P 1.349(11) . ?
Cl O3P 1.423(19) . ?
Cl O1P 1.427(7) . ?
|
1101061.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101061.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101061
loop_
_publ_author_name
'Mohammad Abul Haj'
'Miguel Quir\'os'
'Juan M. Salas'
'Ren\'e Faure'
_publ_section_title
;
Structure of a tetranuclear heterometallic Ag(I)-Pt(II) complex with a
triazolopyrimidine derivative.
;
_journal_name_full 'Inorganic Chemistry Communications'
_journal_page_first 254
_journal_page_last 256
_journal_paper_doi 10.1016/S1387-7003(01)00190-3
_journal_volume 4
_journal_year 2001
_chemical_formula_sum 'C36 H32 Ag2 N26 O14 Pt2'
_chemical_formula_weight 1658.80
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90.00
_cell_angle_beta 98.06(3)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 25.778(5)
_cell_length_b 13.521(3)
_cell_length_c 13.315(3)
_cell_measurement_temperature 293(2)
_cell_volume 4595.0(16)
_diffrn_ambient_temperature 293(2)
_exptl_crystal_density_diffrn 2.398
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_database_code 1101061
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt 0.130780(17) 0.35621(4) -0.00391(3) 0.02936(14) Uani 1 1 d . . .
Ag Ag 0.14533(4) 0.15079(8) 0.09393(7) 0.0429(3) Uani 1 1 d . . .
N1A N -0.0232(4) 0.3085(8) -0.1466(7) 0.037(2) Uani 1 1 d . . .
C2A C 0.0166(4) 0.3627(9) -0.1106(7) 0.036(3) Uani 1 1 d . . .
H2A H 0.0155 0.4314 -0.1119 0.043 Uiso 1 1 d R . .
N3A N 0.0599(4) 0.3115(7) -0.0703(6) 0.032(2) Uani 1 1 d . . .
C3AA C 0.0455(5) 0.2138(10) -0.0815(8) 0.037(3) Uani 1 1 d . . .
N4A N 0.0732(4) 0.1340(8) -0.0526(7) 0.045(3) Uani 1 1 d . . .
C5A C 0.0473(5) 0.0496(9) -0.0776(10) 0.049(4) Uani 1 1 d . . .
H5A H 0.0654 -0.0091 -0.0615 0.058 Uiso 1 1 d R . .
C6A C -0.0030(5) 0.0416(9) -0.1250(9) 0.048(4) Uani 1 1 d . . .
H6A H -0.0180 -0.0204 -0.1389 0.058 Uiso 1 1 d R . .
C7A C -0.0325(5) 0.1281(10) -0.1522(9) 0.046(3) Uani 1 1 d . . .
O7A O -0.0787(3) 0.1342(7) -0.1987(6) 0.051(2) Uani 1 1 d . . .
N8A N -0.0054(4) 0.2151(8) -0.1272(7) 0.037(2) Uani 1 1 d . . .
N1B N 0.0668(4) 0.4790(8) 0.2381(7) 0.048(3) Uani 1 1 d . . .
C2B C 0.0839(5) 0.4761(9) 0.1537(9) 0.042(3) Uani 1 1 d . . .
H2B H 0.0858 0.5327 0.1147 0.050 Uiso 1 1 d R . .
N3B N 0.0993(3) 0.3869(7) 0.1224(6) 0.031(2) Uani 1 1 d . . .
C3AB C 0.0906(4) 0.3245(9) 0.1960(8) 0.034(3) Uani 1 1 d . . .
N4B N 0.0994(5) 0.2295(8) 0.2020(8) 0.054(3) Uani 1 1 d . . .
C5B C 0.0829(7) 0.1890(12) 0.2864(12) 0.077(5) Uani 1 1 d . . .
H5B H 0.0862 0.1208 0.2942 0.093 Uiso 1 1 d R . .
C6B C 0.0626(7) 0.2385(11) 0.3591(11) 0.074(5) Uani 1 1 d . . .
H6B H 0.0536 0.2030 0.4140 0.089 Uiso 1 1 d R . .
C7B C 0.0539(6) 0.3413(12) 0.3561(11) 0.070(5) Uani 1 1 d . . .
O7B O 0.0390(5) 0.3971(8) 0.4158(7) 0.082(4) Uani 1 1 d . . .
N8B N 0.0697(5) 0.3800(9) 0.2662(8) 0.055(3) Uani 1 1 d . . .
N1P N 0.3334(4) 0.1673(6) 0.1274(6) 0.030(2) Uani 1 1 d . . .
C2P C 0.2803(4) 0.1569(8) 0.1084(8) 0.029(3) Uani 1 1 d . . .
N3P N 0.2486(4) 0.1715(7) 0.1748(7) 0.035(2) Uani 1 1 d . . .
C4P C 0.2708(5) 0.1926(9) 0.2682(9) 0.041(3) Uani 1 1 d . . .
H4P H 0.2493 0.2033 0.3176 0.050 Uiso 1 1 d R . .
C5P C 0.3233(5) 0.1993(10) 0.2953(9) 0.046(3) Uani 1 1 d . . .
H5P H 0.3374 0.2123 0.3622 0.055 Uiso 1 1 d R . .
C6P C 0.3558(5) 0.1863(9) 0.2214(8) 0.039(3) Uani 1 1 d . . .
H6P H 0.3920 0.1908 0.2373 0.046 Uiso 1 1 d R . .
N7P N 0.2953(3) 0.1093(6) -0.0577(6) 0.029(2) Uani 1 1 d . . .
C8P C 0.2597(4) 0.1247(8) 0.0052(8) 0.028(3) Uani 1 1 d . . .
N9P N 0.2089(4) 0.1178(6) -0.0212(7) 0.033(2) Uani 1 1 d . . .
C10P C 0.1924(4) 0.0847(8) -0.1163(9) 0.036(3) Uani 1 1 d . . .
H10P H 0.1566 0.0777 -0.1376 0.043 Uiso 1 1 d R . .
C11P C 0.2268(4) 0.0613(9) -0.1822(8) 0.036(3) Uani 1 1 d . . .
H11P H 0.2152 0.0361 -0.2464 0.044 Uiso 1 1 d R . .
C12P C 0.2792(5) 0.0760(9) -0.1498(8) 0.038(3) Uani 1 1 d . . .
H12P H 0.3036 0.0624 -0.1933 0.045 Uiso 1 1 d R . .
O1W O 0.1480(4) -0.0305(7) 0.1116(7) 0.070(3) Uani 1 1 d . . .
O2W O 0.1823(7) 0.1328(11) 0.4661(11) 0.144(6) Uani 1 1 d . . .
N1N N 0.2018(8) 0.3902(12) 0.4198(12) 0.097(6) Uani 1 1 d . . .
O1N O 0.2072(9) 0.3748(12) 0.5019(10) 0.183(9) Uani 1 1 d . . .
O2N O 0.2083(7) 0.4576(10) 0.3704(9) 0.138(7) Uani 1 1 d . . .
O3N O 0.1815(7) 0.3189(11) 0.3641(13) 0.142(6) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pt 0.0214(2) 0.0377(3) 0.0295(2) -0.0002(3) 0.00548(15) 0.0011(2)
Ag 0.0383(5) 0.0467(6) 0.0452(5) 0.0017(5) 0.0106(4) 0.0078(5)
N1A 0.025(6) 0.046(6) 0.036(5) 0.013(5) -0.004(4) -0.003(5)
C2A 0.039(7) 0.037(7) 0.029(6) 0.002(6) -0.004(5) 0.011(7)
N3A 0.026(5) 0.051(6) 0.022(5) -0.007(5) 0.010(4) 0.000(5)
C3AA 0.026(7) 0.044(8) 0.042(7) -0.001(6) 0.009(6) -0.009(6)
N4A 0.039(6) 0.050(7) 0.047(6) 0.002(6) 0.009(5) 0.011(6)
C5A 0.055(10) 0.023(7) 0.067(9) -0.001(7) 0.005(7) 0.007(7)
C6A 0.048(9) 0.031(8) 0.060(9) -0.004(6) -0.013(7) 0.000(7)
C7A 0.037(8) 0.061(10) 0.040(7) 0.010(7) 0.002(6) -0.003(7)
O7A 0.031(5) 0.058(6) 0.061(5) 0.007(5) -0.005(4) -0.004(5)
N8A 0.039(7) 0.041(7) 0.032(5) -0.001(5) 0.006(5) -0.006(5)
N1B 0.045(7) 0.059(8) 0.043(6) 0.002(6) 0.024(5) 0.016(6)
C2B 0.041(8) 0.047(8) 0.040(7) 0.017(6) 0.018(6) 0.012(6)
N3B 0.032(5) 0.041(6) 0.023(4) 0.003(4) 0.013(4) 0.006(5)
C3AB 0.023(6) 0.045(8) 0.036(6) 0.001(6) 0.012(5) 0.004(5)
N4B 0.075(9) 0.045(7) 0.051(7) 0.005(6) 0.034(6) 0.013(6)
C5B 0.096(14) 0.065(11) 0.080(11) 0.006(9) 0.049(11) 0.007(10)
C6B 0.113(14) 0.051(10) 0.073(10) 0.023(8) 0.064(10) 0.015(10)
C7B 0.085(12) 0.078(12) 0.056(9) 0.023(9) 0.038(9) 0.033(10)
O7B 0.118(10) 0.081(8) 0.057(6) 0.002(6) 0.051(7) 0.034(7)
N8B 0.067(8) 0.060(9) 0.042(6) 0.002(6) 0.014(6) 0.014(6)
N1P 0.031(5) 0.034(6) 0.023(4) 0.014(4) -0.001(4) 0.005(4)
C2P 0.024(6) 0.031(7) 0.028(5) -0.006(5) -0.005(5) -0.002(5)
N3P 0.037(6) 0.040(7) 0.030(5) -0.008(4) 0.008(4) -0.002(5)
C4P 0.029(7) 0.055(8) 0.045(7) -0.008(7) 0.019(6) 0.004(6)
C5P 0.037(8) 0.064(9) 0.037(7) -0.001(7) 0.001(6) 0.013(7)
C6P 0.030(7) 0.054(8) 0.027(6) 0.007(6) -0.009(5) 0.008(6)
N7P 0.024(5) 0.031(5) 0.029(5) -0.007(4) -0.005(4) 0.002(4)
C8P 0.016(6) 0.026(7) 0.045(6) 0.002(5) 0.007(5) -0.001(5)
N9P 0.030(6) 0.030(6) 0.038(5) -0.005(4) -0.001(4) 0.005(4)
C10P 0.017(6) 0.026(7) 0.063(8) 0.000(6) 0.000(6) 0.000(5)
C11P 0.030(7) 0.044(8) 0.033(6) -0.001(6) -0.003(5) -0.002(6)
C12P 0.032(7) 0.038(7) 0.044(7) -0.007(6) 0.011(6) -0.003(6)
O1W 0.046(6) 0.066(7) 0.095(7) 0.032(6) -0.001(5) 0.005(5)
O2W 0.181(16) 0.111(12) 0.156(13) -0.003(10) 0.075(12) -0.002(11)
N1N 0.190(19) 0.048(10) 0.056(10) -0.014(8) 0.028(11) -0.020(11)
O1N 0.35(3) 0.155(16) 0.049(8) 0.025(10) 0.029(12) -0.008(16)
O2N 0.28(2) 0.071(9) 0.070(8) 0.008(7) 0.057(11) -0.032(11)
O3N 0.162(16) 0.093(11) 0.169(15) -0.003(11) 0.020(12) 0.014(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt N3A 2.008(9) . ?
Pt N3B 2.011(8) . ?
Pt N1P 2.022(9) 7 ?
Pt N7P 2.021(8) 7 ?
Pt Ag 3.0684(12) . ?
Ag N4B 2.255(10) . ?
Ag N9P 2.438(9) . ?
Ag O1W 2.462(9) . ?
Ag N4A 2.509(10) . ?
N1A C2A 1.296(14) . ?
N1A N8A 1.357(13) . ?
C2A N3A 1.358(13) . ?
N3A C3AA 1.375(14) . ?
C3AA N4A 1.321(15) . ?
C3AA N8A 1.367(14) . ?
N4A C5A 1.340(15) . ?
C5A C6A 1.366(16) . ?
C6A C7A 1.413(16) . ?
C7A O7A 1.265(13) . ?
C7A N8A 1.384(15) . ?
N1B C2B 1.264(13) . ?
N1B N8B 1.389(14) . ?
C2B N3B 1.353(14) . ?
N3B C3AB 1.335(14) . ?
C3AB N4B 1.305(15) . ?
C3AB N8B 1.367(14) . ?
N4B C5B 1.371(16) . ?
C5B C6B 1.342(18) . ?
C6B C7B 1.407(19) . ?
C7B O7B 1.197(16) . ?
C7B N8B 1.419(16) . ?
N1P C6P 1.328(12) . ?
N1P C2P 1.363(13) . ?
N1P Pt 2.022(9) 7 ?
C2P N3P 1.301(13) . ?
C2P C8P 1.468(14) . ?
N3P C4P 1.325(13) . ?
C4P C5P 1.354(16) . ?
C5P C6P 1.389(16) . ?
N7P C12P 1.318(13) . ?
N7P C8P 1.344(13) . ?
N7P Pt 2.021(8) 7 ?
C8P N9P 1.309(13) . ?
N9P C10P 1.354(13) . ?
C10P C11P 1.369(15) . ?
C11P C12P 1.374(15) . ?
N1N O1N 1.103(16) . ?
N1N O2N 1.149(16) . ?
N1N O3N 1.282(17) . ?
|
1101062.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101062.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1101062
loop_
_publ_author_name
'Kr\"uger, Hannes'
'Kahlenberg, Volker'
_publ_section_title
;
Incommensurately modulated ordering of tetrahedral chains in
Ca~2~Fe~2~O~5~ at elevated temperatures
;
_journal_coeditor_code SN5023
_journal_issue 06
_journal_name_full 'Acta Crystallographica Section B'
_journal_page_first 656
_journal_page_last 662
_journal_paper_doi 10.1107/S0108768105026480
_journal_volume 61
_journal_year 2005
_chemical_formula_sum 'Ca2 Fe2 O5'
_chemical_formula_weight 271.8
_chemical_name_systematic ' ?'
_space_group_ssg_name Imma(00\g)s00
_symmetry_cell_setting orthorhombic
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.4931(12)
_cell_length_b 15.038(3)
_cell_length_c 5.6511(11)
_cell_measurement_reflns_used 2473
_cell_measurement_temperature 1100
_cell_measurement_theta_max 29.54
_cell_measurement_theta_min 2.71
_cell_modulation_dimension 1
_cell_volume 466.81(17)
_computing_cell_refinement 'STOE X-AREA'
_computing_data_collection 'STOE X-AREA'
_computing_data_reduction 'STOE X-RED'
_computing_publication_material '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature 1100
_diffrn_detector 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type STOE
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measurement_details ' 120 frames, detector distance = 100 mm'
_diffrn_measurement_device '2-circle goniometer'
_diffrn_measurement_device_type 'STOE IPDS 2'
_diffrn_measurement_method 'rotation method'
_diffrn_radiation_collimation '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator 'plane graphite'
_diffrn_radiation_polarisn_norm 0
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0586
_diffrn_reflns_av_sigmaI/netI 0.0112
_diffrn_reflns_limit_h_max 7
_diffrn_reflns_limit_h_min -7
_diffrn_reflns_limit_index_m_1_max 1
_diffrn_reflns_limit_index_m_1_min -1
_diffrn_reflns_limit_k_max 20
_diffrn_reflns_limit_k_min -20
_diffrn_reflns_limit_l_max 7
_diffrn_reflns_limit_l_min -7
_diffrn_reflns_number 6040
_diffrn_reflns_theta_full 29.31
_diffrn_reflns_theta_max 29.31
_diffrn_reflns_theta_min 2.71
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current 40
_diffrn_source_power 2.00
_diffrn_source_voltage 50
_exptl_absorpt_coefficient_mu 8.331
_exptl_absorpt_correction_T_max 0.6093
_exptl_absorpt_correction_T_min 0.3086
_exptl_absorpt_correction_type integration
_exptl_absorpt_process_details 'STOE X-RED'
_exptl_crystal_colour reddish-brown
_exptl_crystal_density_diffrn 3.8670
_exptl_crystal_description plate
_exptl_crystal_F_000 528
_exptl_crystal_size_max 0.18
_exptl_crystal_size_mid 0.18
_exptl_crystal_size_min 0.06
_refine_diff_density_max 1.29
_refine_diff_density_min -1.96
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_gt 3.15
_refine_ls_goodness_of_fit_ref 2.91
_refine_ls_number_parameters 43
_refine_ls_number_reflns 934
_refine_ls_R_factor_all 0.0667
_refine_ls_R_factor_gt 0.0530
_refine_ls_shift/su_max 0.0010
_refine_ls_shift/su_mean 0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme sigma
_refine_ls_wR_factor_gt 0.0535
_refine_ls_wR_factor_ref 0.0550
_reflns_number_gt 759
_reflns_number_total 934
_reflns_threshold_expression I>3\s(I)
_cod_data_source_file sn5023.cif
_cod_data_source_block I
_cod_original_cell_volume 466.79(17)
_cod_database_code 1101062
loop_
_space_group_symop_ssg_id
_space_group_symop_ssg_operation_algebraic
1 x1,x2,x3,x4
2 -x1,x2,x3,1/2+x4
3 x1,1/2-x2,x3,x4
4 -x1,1/2-x2,x3,1/2+x4
5 -x1,-x2,-x3,-x4
6 x1,-x2,-x3,1/2-x4
7 -x1,1/2+x2,-x3,-x4
8 x1,1/2+x2,-x3,1/2-x4
9 1/2+x1,1/2+x2,1/2+x3,x4
10 1/2-x1,1/2+x2,1/2+x3,1/2+x4
11 1/2+x1,-x2,1/2+x3,x4
12 1/2-x1,-x2,1/2+x3,1/2+x4
13 1/2-x1,1/2-x2,1/2-x3,-x4
14 1/2+x1,1/2-x2,1/2-x3,1/2-x4
15 1/2-x1,x2,1/2-x3,-x4
16 1/2+x1,x2,1/2-x3,1/2-x4
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
Fe1 Fe 0 0 0.5 Uani 0.0218(2) 4 1 d
Fe2 Fe 0.94636(15) 0.25 0.56859(18) Uani 0.0203(2) 8 1 d
Ca1 Ca 0 0.10808(7) 0.02377(19) Uani 0.0304(3) 8 1 d
O1 O 0.75 0.0131(2) 0.75 Uani 0.0259(9) 8 1 d
O2 O 0 0.1413(2) 0.4317(7) Uani 0.0370(11) 8 1 d
O3 O 0.4021(7) 0.25 0.6255(9) Uani 0.0265(14) 8 1 d
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Fe1 Fe 0.0133(3) 0.0378(5) 0.0142(4) 0 0 -0.0010(4)
Fe2 Fe 0.0234(4) 0.0163(4) 0.0213(5) 0 -0.0001(3) 0
Ca1 Ca 0.0395(5) 0.0233(4) 0.0284(5) 0 0 0.0008(4)
O1 O 0.0178(12) 0.0364(17) 0.0236(16) 0 0.0094(12) 0
O2 O 0.052(2) 0.0231(16) 0.036(2) 0 0 -0.0070(16)
O3 O 0.0187(19) 0.031(3) 0.030(3) 0 -0.0051(17) 0
loop_
_atom_site_displace_Fourier_atom_site_label
_atom_site_displace_Fourier_axis
_atom_site_displace_Fourier_wave_vector_seq_id
_atom_site_displace_Fourier_param_cos
_atom_site_displace_Fourier_param_sin
Fe1 x 1 0 0.00333(17)
Fe1 y 1 0 0
Fe1 z 1 0 0
Ca1 x 1 -0.0115(2) 0.0088(2)
Ca1 y 1 0 0
Ca1 z 1 0 0
O1 x 1 0 0.0039(6)
O1 y 1 -0.0015(3) 0
O1 z 1 0 0.0023(9)
O2 x 1 -0.0191(9) -0.0039(9)
O2 y 1 0 0
O2 z 1 0 0
loop_
_atom_site_Fourier_wave_vector_seq_id
_atom_site_Fourier_wave_vector_x
_atom_site_Fourier_wave_vector_y
_atom_site_Fourier_wave_vector_z
1 0.00000 0.00000 0.58800
loop_
_atom_site_occ_special_func_atom_site_label
_atom_site_occ_special_func_crenel_c
_atom_site_occ_special_func_crenel_w
Fe2 0.6451 0.5
O3 0.178(3) 0.5
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ca 0.226 0.306 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1'
Fe 0.346 0.844 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1'
O 0.011 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1'
loop_
_cell_wave_vector_seq_id
_cell_wave_vector_x
_cell_wave_vector_y
_cell_wave_vector_z
1 0.00000 0.00000 0.58800
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0440
0 1 0 0.0140
4 1 4 0.0690
1 5 1 0.0410
2 -7 3 0.0720
-1 0 1 0.0640
1 0 -1 0.0990
-6 -1 -5 0.0860
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_av
_geom_angle_min
_geom_angle_max
_geom_angle_publ_flag
O1 Fe1 O1 1_455 5_656 179.36(15) 178.99(17) 180 yes
O1 Fe1 O1 1_455 2_655 87.83(14) 87.83(16) 87.83(12) yes
O1 Fe1 O1 1_455 6_456 92.18(14) 91.98(14) 92.37(13) yes
O1 Fe1 O2 1_455 . 91.70(18) 89.57(16) 93.86(16) yes
O1 Fe1 O2 1_455 5_556 88.28(18) 86.79(19) 89.78(19) yes
O1 Fe1 O1 5_656 1_455 179.36(15) 178.99(16) 180 yes
O1 Fe1 O1 5_656 2_655 92.17(14) 91.98(14) 92.37(14) yes
O1 Fe1 O1 5_656 6_456 87.83(14) 87.83(16) 87.83(13) yes
O1 Fe1 O2 5_656 . 88.29(18) 86.79(19) 89.8(2) yes
O1 Fe1 O2 5_656 5_556 91.73(18) 89.57(16) 93.85(16) yes
O1 Fe1 O1 2_655 1_455 87.83(14) 87.83(16) 87.83(13) yes
O1 Fe1 O1 2_655 5_656 92.17(14) 91.98(14) 92.37(13) yes
O1 Fe1 O1 2_655 6_456 179.36(15) 178.99(17) 180 yes
O1 Fe1 O2 2_655 . 91.72(18) 89.57(16) 93.86(16) yes
O1 Fe1 O2 2_655 5_556 88.30(18) 86.79(19) 89.78(19) yes
O1 Fe1 O1 6_456 1_455 92.18(14) 91.98(14) 92.37(14) yes
O1 Fe1 O1 6_456 5_656 87.83(14) 87.83(16) 87.83(12) yes
O1 Fe1 O1 6_456 2_655 179.36(15) 178.99(16) 180 yes
O1 Fe1 O2 6_456 . 88.29(18) 86.79(19) 89.8(2) yes
O1 Fe1 O2 6_456 5_556 91.69(18) 89.57(16) 93.85(16) yes
O2 Fe1 O2 . 5_556 177.79(19) 176.54(19) 179.9(2) yes
O2 Fe1 O2 5_556 . 177.79(19) 176.54(19) 179.91(19) yes
O2 Fe2 O2 1_655 3_655 124.81(19) 123.86(19) 126.69(19) yes
O2 Fe2 O3 1_655 13_656 107.01(15) 106.39(15) 108.33(15) yes
O2 Fe2 O3 1_655 2_655 105.22(17) 102.57(17) 106.45(17) yes
O2 Fe2 O3 1_655 14_556 116.08(13) 116.08(13) 116.08(13) yes
O2 Fe2 O2 3_655 1_655 124.81(19) 123.86(19) 126.69(19) yes
O2 Fe2 O3 3_655 13_656 107.01(15) 106.39(15) 108.33(15) yes
O2 Fe2 O3 3_655 2_655 105.22(17) 102.57(17) 106.45(17) yes
O2 Fe2 O3 3_655 14_556 116.08(13) 116.08(13) 116.08(13) yes
O3 Fe2 O3 13_656 2_655 106.2(2) 106.2(2) 106.2(2) yes
O3 Fe2 O3 2_655 13_656 106.2(2) 106.2(2) 106.2(2) yes
O3 Fe2 O3 2_655 14_556 72.5(2) 72.5(2) 72.5(2) yes
O3 Fe2 O3 14_556 2_655 72.5(2) 72.5(2) 72.5(2) yes
O1 Ca1 O1 1_454 5_656 101.04(13) 100.21(12) 101.82(12) yes
O1 Ca1 O1 1_454 2_654 66.21(11) 66.20(12) 66.23(10) yes
O1 Ca1 O1 1_454 6_456 67.56(13) 66.32(14) 68.78(14) yes
O1 Ca1 O2 1_454 . 136.22(14) 134.78(13) 137.60(13) yes
O1 Ca1 O2 1_454 15_455 67.79(11) 65.88(12) 69.73(13) yes
O1 Ca1 O2 1_454 15_555 133.78(11) 131.88(13) 135.73(13) yes
O1 Ca1 O3 1_454 13_555 115.21(15) 114.48(16) 115.52(15) yes
O1 Ca1 O3 1_454 14_455 98.84(14) 98.29(13) 100.00(16) yes
O1 Ca1 O1 5_656 1_454 101.04(12) 100.21(13) 101.82(13) yes
O1 Ca1 O1 5_656 2_654 67.54(12) 66.32(11) 68.78(11) yes
O1 Ca1 O1 5_656 6_456 63.33(10) 63.31(9) 63.35(10) yes
O1 Ca1 O2 5_656 . 70.73(13) 69.73(14) 71.74(14) yes
O1 Ca1 O2 5_656 15_455 126.52(11) 124.57(9) 128.41(10) yes
O1 Ca1 O2 5_656 15_555 64.28(11) 62.10(10) 66.55(11) yes
O1 Ca1 O3 5_656 13_555 131.03(13) 129.75(13) 133.22(13) yes
O1 Ca1 O3 5_656 14_455 159.76(13) 157.78(13) 160.89(14) yes
O1 Ca1 O1 2_654 1_454 66.21(11) 66.20(12) 66.23(10) yes
O1 Ca1 O1 2_654 5_656 67.54(13) 66.32(14) 68.78(14) yes
O1 Ca1 O1 2_654 6_456 101.03(13) 100.21(12) 101.82(12) yes
O1 Ca1 O2 2_654 . 136.19(14) 134.78(13) 137.60(13) yes
O1 Ca1 O2 2_654 15_455 133.81(11) 131.88(13) 135.73(13) yes
O1 Ca1 O2 2_654 15_555 67.76(11) 65.88(12) 69.73(13) yes
O1 Ca1 O3 2_654 13_555 98.84(14) 98.29(13) 100.00(16) yes
O1 Ca1 O3 2_654 14_455 115.20(15) 114.48(16) 115.52(15) yes
O1 Ca1 O1 6_456 1_454 67.56(12) 66.32(11) 68.78(11) yes
O1 Ca1 O1 6_456 5_656 63.33(10) 63.31(10) 63.35(10) yes
O1 Ca1 O1 6_456 2_654 101.03(12) 100.21(13) 101.82(13) yes
O1 Ca1 O2 6_456 . 70.74(13) 69.73(14) 71.74(14) yes
O1 Ca1 O2 6_456 15_455 64.32(11) 62.10(10) 66.55(11) yes
O1 Ca1 O2 6_456 15_555 126.49(11) 124.57(9) 128.41(10) yes
O1 Ca1 O3 6_456 13_555 159.77(13) 157.78(13) 160.89(14) yes
O1 Ca1 O3 6_456 14_455 131.04(13) 129.75(13) 133.22(13) yes
O2 Ca1 O2 . 15_455 82.78(15) 81.19(16) 84.39(15) yes
O2 Ca1 O2 . 15_555 82.77(15) 81.19(16) 84.39(15) yes
O2 Ca1 O3 . 13_555 99.03(15) 98.70(15) 99.44(15) yes
O2 Ca1 O3 . 14_455 99.04(15) 98.70(15) 99.44(15) yes
O2 Ca1 O2 15_455 . 82.78(15) 81.19(15) 84.39(15) yes
O2 Ca1 O2 15_455 15_555 156.91(12) 156.86(12) 156.96(12) yes
O2 Ca1 O3 15_455 13_555 96.23(13) 95.25(13) 96.70(13) yes
O2 Ca1 O3 15_455 14_455 68.44(12) 67.93(12) 69.47(13) yes
O2 Ca1 O2 15_555 . 82.77(15) 81.19(15) 84.39(15) yes
O2 Ca1 O2 15_555 15_455 156.91(12) 156.86(12) 156.96(12) yes
O2 Ca1 O3 15_555 13_555 68.44(12) 67.93(12) 69.47(13) yes
O2 Ca1 O3 15_555 14_455 96.23(13) 95.25(13) 96.70(13) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance_av
_geom_bond_distance_min
_geom_bond_distance_max
_geom_bond_publ_flag
Fe1 O1 1_455 1.980(2) 1.9676(8) 1.9927(8) yes
Fe1 O1 5_656 1.980(2) 1.9676(7) 1.9927(8) yes
Fe1 O1 2_655 1.980(2) 1.9676(8) 1.9927(8) yes
Fe1 O1 6_456 1.980(2) 1.9676(7) 1.9927(8) yes
Fe1 O2 . 2.162(4) 2.160(4) 2.163(4) yes
Fe1 O2 5_556 2.162(4) 2.160(4) 2.163(4) yes
Fe2 O2 1_655 1.844(4) 1.828(4) 1.852(4) yes
Fe2 O2 3_655 1.844(4) 1.828(4) 1.852(4) yes
Fe2 O3 13_656 1.918(5) 1.918(5) 1.918(5) yes
Fe2 O3 2_655 1.941(4) 1.941(4) 1.941(4) yes
Fe2 O3 14_556 1.745(5) 1.745(5) 1.745(5) yes
Ca1 O1 1_454 2.514(4) 2.486(3) 2.543(3) yes
Ca1 O1 5_656 2.616(4) 2.581(4) 2.652(3) yes
Ca1 O1 2_654 2.514(4) 2.486(3) 2.543(3) yes
Ca1 O1 6_456 2.616(4) 2.581(4) 2.652(3) yes
Ca1 O2 . 2.360(4) 2.359(4) 2.360(4) yes
Ca1 O2 15_455 2.802(5) 2.622(5) 2.984(5) yes
Ca1 O2 15_555 2.805(5) 2.622(5) 2.984(5) yes
Ca1 O3 13_555 2.369(2) 2.356(2) 2.376(2) yes
Ca1 O3 14_455 2.369(2) 2.356(2) 2.376(2) yes
|
1101063.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101063.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101063
loop_
_publ_author_name
'Kruger, Hannes'
'Kahlenberg, Volker'
_journal_name_full "'Unpublished'"
_chemical_formula_sum 'Ca2 Fe2 O5'
_chemical_formula_weight 271.8
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.4473(8)
_cell_length_b 14.839(2)
_cell_length_c 5.6185(8)
_cell_measurement_temperature 485(5)
_cell_volume 454.15(12)
_diffrn_ambient_temperature 485(5)
_exptl_crystal_density_diffrn 3.9746
_refine_ls_goodness_of_fit_gt 2.73
_cod_database_code 1101063
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,y,1/2-z
3 1/2-x,1/2+y,1/2+z
4 -x,1/2+y,-z
5 -x,-y,-z
6 1/2-x,-y,1/2+z
7 1/2+x,1/2-y,1/2-z
8 x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0 0 0.5 Uani 0.0085(2) 4 1 d . . .
Fe2 Fe 0.94549(13) 0.25 0.56677(15) Uani 0.0075(2) 4 1 d . . .
Ca1 Ca 0.98312(14) 0.10791(6) 0.02344(15) Uani 0.0128(2) 8 1 d . . .
O1 O 0.7397(4) 0.01514(18) 0.7390(5) Uani 0.0107(7) 8 1 d . . .
O2 O 0.0218(5) 0.1409(2) 0.4277(6) Uani 0.0155(8) 8 1 d . . .
O3 O 0.5980(6) 0.25 0.6263(7) Uani 0.0107(11) 4 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Fe1 Fe 0.0053(3) 0.0147(4) 0.0056(4) 0.0006(2) 0.0000(2) -0.0006(3)
Fe2 Fe 0.0080(3) 0.0062(4) 0.0082(4) 0 0.0000(3) 0
Ca1 Ca 0.0171(4) 0.0096(4) 0.0117(4) -0.0016(2) 0.0017(3) 0.0001(3)
O1 O 0.0077(11) 0.0145(13) 0.0101(14) -0.0002(9) 0.0044(10) -0.0003(12)
O2 O 0.0223(13) 0.0106(13) 0.0137(14) 0.0025(10) 0.0000(12) -0.0018(12)
O3 O 0.0081(16) 0.013(2) 0.010(2) 0 0.0018(13) 0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 O1 . 1_455 1.966(3) yes
Fe1 O1 . 5_656 1.966(3) yes
Fe1 O1 . 2_456 1.976(3) yes
Fe1 O1 . 6_554 1.976(3) yes
Fe1 O2 . . 2.133(3) yes
Fe1 O2 . 5_556 2.133(3) yes
Fe2 O2 . 1_655 1.845(3) yes
Fe2 O2 . 8_655 1.845(3) yes
Fe2 O3 . . 1.922(3) yes
Fe2 O3 . 2_556 1.914(4) yes
Ca1 O1 . 1_554 2.491(3) yes
Ca1 O1 . 5_756 2.720(3) yes
Ca1 O1 . 2_555 2.454(3) yes
Ca1 O1 . 6_654 2.505(3) yes
Ca1 O2 . 1_655 2.333(4) yes
Ca1 O2 . 2_555 2.575(3) yes
Ca1 O2 . 2_655 2.988(3) yes
Ca1 O3 . 2_555 2.3548(18) yes
|
1101064.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101064.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101064
loop_
_publ_author_name
'Kruger, Hannes'
'Kahlenberg, Volker'
_journal_name_full "'Unpublished'"
_chemical_formula_sum 'Ca2 Fe2 O5'
_chemical_formula_weight 271.8
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.4589(8)
_cell_length_b 14.907(2)
_cell_length_c 5.6277(8)
_cell_measurement_temperature 700(5)
_cell_volume 457.95(12)
_diffrn_ambient_temperature 700(5)
_diffrn_source_current 40
_diffrn_source_power 2.00
_diffrn_source_voltage 50
_exptl_crystal_density_diffrn 3.943
_refine_ls_goodness_of_fit_gt 2.87
_cod_database_code 1101064
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,y,1/2-z
3 1/2-x,1/2+y,1/2+z
4 -x,1/2+y,-z
5 -x,-y,-z
6 1/2-x,-y,1/2+z
7 1/2+x,1/2-y,1/2-z
8 x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0 0 0.5 Uani 0.0120(2) 4 1 d . . .
Fe2 Fe 0.94543(15) 0.25 0.56716(17) Uani 0.0103(2) 4 1 d . . .
Ca1 Ca 0.98483(17) 0.10803(6) 0.02352(18) Uani 0.0174(3) 8 1 d . . .
O1 O 0.7409(5) 0.0145(2) 0.7409(6) Uani 0.0145(8) 8 1 d . . .
O2 O 0.0203(6) 0.1410(2) 0.4283(7) Uani 0.0209(10) 8 1 d . . .
O3 O 0.5982(7) 0.25 0.6258(8) Uani 0.0145(13) 4 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Fe1 Fe 0.0077(4) 0.0208(4) 0.0076(4) 0.0004(3) 0.0000(2) -0.0006(4)
Fe2 Fe 0.0112(3) 0.0084(4) 0.0112(4) 0 0.0003(3) 0
Ca1 Ca 0.0232(4) 0.0131(4) 0.0159(5) -0.0023(3) 0.0021(3) -0.0004(4)
O1 O 0.0107(12) 0.0195(15) 0.0133(16) -0.0003(11) 0.0058(11) -0.0008(14)
O2 O 0.0300(17) 0.0135(15) 0.0192(18) 0.0043(12) -0.0006(15) -0.0028(14)
O3 O 0.0121(19) 0.016(2) 0.015(2) 0 0.0029(15) 0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 O1 . 1_455 1.971(3) yes
Fe1 O1 . 5_656 1.971(3) yes
Fe1 O1 . 2_456 1.976(3) yes
Fe1 O1 . 6_554 1.976(3) yes
Fe1 O2 . . 2.144(3) yes
Fe1 O2 . 5_556 2.144(3) yes
Fe2 O2 . 1_655 1.848(4) yes
Fe2 O2 . 8_655 1.848(4) yes
Fe2 O3 . . 1.924(4) yes
Fe2 O3 . 2_556 1.919(4) yes
Ca1 O1 . 1_554 2.499(3) yes
Ca1 O1 . 5_756 2.709(3) yes
Ca1 O1 . 2_555 2.472(3) yes
Ca1 O1 . 6_654 2.520(3) yes
Ca1 O2 . 1_655 2.339(4) yes
Ca1 O2 . 2_555 2.597(3) yes
Ca1 O2 . 2_655 2.977(3) yes
Ca1 O3 . 2_555 2.360(2) yes
|
1101065.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101065.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101065
loop_
_publ_author_name
'Kruger, Hannes'
'Kahlenberg, Volker'
_journal_name_full "'Unpublished'"
_chemical_formula_sum 'Ca2 Fe2 O5'
_chemical_formula_weight 271.8
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.4720(8)
_cell_length_b 14.975(2)
_cell_length_c 5.6368(8)
_cell_measurement_temperature 900(5)
_cell_volume 461.89(12)
_diffrn_ambient_temperature 900(5)
_exptl_crystal_density_diffrn 3.909
_refine_ls_goodness_of_fit_gt 3.18
_cod_database_code 1101065
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,y,1/2-z
3 1/2-x,1/2+y,1/2+z
4 -x,1/2+y,-z
5 -x,-y,-z
6 1/2-x,-y,1/2+z
7 1/2+x,1/2-y,1/2-z
8 x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0 0 0.5 Uani 0.0166(3) 4 1 d . . .
Fe2 Fe 0.94570(16) 0.25 0.56740(19) Uani 0.0143(2) 4 1 d . . .
Ca1 Ca 0.98610(18) 0.10818(7) 0.0235(2) Uani 0.0233(3) 8 1 d . . .
O1 O 0.7429(5) 0.0142(2) 0.7423(6) Uani 0.0202(10) 8 1 d . . .
O2 O 0.0193(7) 0.1413(3) 0.4295(8) Uani 0.0286(11) 8 1 d . . .
O3 O 0.5987(7) 0.25 0.6263(9) Uani 0.0195(14) 4 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Fe1 Fe 0.0109(4) 0.0283(5) 0.0107(5) 0.0007(3) 0.0000(3) -0.0009(4)
Fe2 Fe 0.0159(4) 0.0116(4) 0.0155(5) 0 0.0003(3) 0
Ca1 Ca 0.0308(5) 0.0174(5) 0.0218(6) -0.0028(3) 0.0023(3) 0.0003(4)
O1 O 0.0160(14) 0.0269(18) 0.0177(18) -0.0011(12) 0.0081(13) -0.0015(16)
O2 O 0.041(2) 0.0192(17) 0.026(2) 0.0053(14) 0.0008(18) -0.0045(16)
O3 O 0.017(2) 0.021(2) 0.021(3) 0 0.0044(16) 0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 O1 . 1_455 1.972(3) yes
Fe1 O1 . 5_656 1.972(3) yes
Fe1 O1 . 2_456 1.980(3) yes
Fe1 O1 . 6_554 1.980(3) yes
Fe1 O2 . . 2.156(4) yes
Fe1 O2 . 5_556 2.156(4) yes
Fe2 O2 . 1_655 1.848(4) yes
Fe2 O2 . 8_655 1.848(4) yes
Fe2 O3 . . 1.928(4) yes
Fe2 O3 . 2_556 1.919(5) yes
Ca1 O1 . 1_554 2.503(4) yes
Ca1 O1 . 5_756 2.702(4) yes
Ca1 O1 . 2_555 2.490(4) yes
Ca1 O1 . 6_654 2.540(4) yes
Ca1 O2 . 1_655 2.349(5) yes
Ca1 O2 . 2_555 2.616(4) yes
Ca1 O2 . 2_655 2.971(4) yes
Ca1 O3 . 2_555 2.367(2) yes
|
1101066.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101066.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101066
loop_
_publ_author_name
'Kruger, Hannes'
'Kahlenberg, Volker'
_journal_name_full "'Unpublished'"
_chemical_formula_sum 'Ca2 Fe2 O5'
_chemical_formula_weight 271.8
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall '-P 2ac 2n'
_symmetry_space_group_name_H-M 'P n m a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.4421(8)
_cell_length_b 14.785(2)
_cell_length_c 5.6112(8)
_cell_measurement_temperature 300(2)
_cell_volume 451.50(12)
_diffrn_ambient_temperature 300(2)
_diffrn_source_current 40
_diffrn_source_power 2.00
_diffrn_source_voltage 50
_exptl_crystal_density_diffrn 3.9980
_refine_ls_goodness_of_fit_gt 2.90
_cod_database_code 1101066
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,y,1/2-z
3 1/2-x,1/2+y,1/2+z
4 -x,1/2+y,-z
5 -x,-y,-z
6 1/2-x,-y,1/2+z
7 1/2+x,1/2-y,1/2-z
8 x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0 0 0.5 Uani 0.0046(2) 4 1 d . . .
Fe2 Fe 0.94570(13) 0.25 0.56629(14) Uani 0.0040(2) 4 1 d . . .
Ca1 Ca 0.98071(14) 0.10787(5) 0.02315(14) Uani 0.0074(2) 8 1 d . . .
O1 O 0.7373(4) 0.01583(18) 0.7368(5) Uani 0.0065(7) 8 1 d . . .
O2 O 0.0239(5) 0.1407(2) 0.4269(6) Uani 0.0089(7) 8 1 d . . .
O3 O 0.5984(6) 0.25 0.6263(7) Uani 0.0064(10) 4 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Fe1 Fe 0.0029(3) 0.0082(4) 0.0027(4) 0.0004(2) 0.0000(2) -0.0001(3)
Fe2 Fe 0.0044(3) 0.0031(4) 0.0044(4) 0 0.0003(3) 0
Ca1 Ca 0.0101(4) 0.0056(3) 0.0065(4) -0.0011(2) 0.0015(2) 0.0000(3)
O1 O 0.0044(11) 0.0092(12) 0.0058(13) -0.0008(9) 0.0016(10) -0.0006(11)
O2 O 0.0119(11) 0.0070(13) 0.0079(13) 0.0012(9) 0.0004(10) -0.0006(11)
O3 O 0.0045(15) 0.0087(19) 0.0059(18) 0 0.0005(12) 0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 O1 . 1_455 1.965(3) yes
Fe1 O1 . 5_656 1.965(3) yes
Fe1 O1 . 2_456 1.976(3) yes
Fe1 O1 . 6_554 1.976(3) yes
Fe1 O2 . . 2.124(3) yes
Fe1 O2 . 5_556 2.124(3) yes
Fe2 O2 . 1_655 1.845(3) yes
Fe2 O2 . 8_655 1.845(3) yes
Fe2 O3 . . 1.920(3) yes
Fe2 O3 . 2_556 1.915(4) yes
Ca1 O1 . 1_554 2.488(3) yes
Ca1 O1 . 5_756 2.741(3) yes
Ca1 O1 . 2_555 2.435(3) yes
Ca1 O1 . 6_654 2.488(3) yes
Ca1 O2 . 1_655 2.329(3) yes
Ca1 O2 . 2_555 2.549(3) yes
Ca1 O3 . 2_555 2.3514(18) yes
|
1101067.cif | #------------------------------------------------------------------------------
#$Date: 2016-09-18 06:54:39 +0300 (Sun, 18 Sep 2016) $
#$Revision: 186637 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/10/1101067.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101067
loop_
_publ_author_name
'Mendel, H.'
'Hodgkin, D. C.'
_publ_section_title
;
The crystal structure of creatine monohydrate
;
_journal_issue 5
_journal_name_full 'Acta Crystallographica'
_journal_page_first 443
_journal_page_last 446
_journal_paper_doi 10.1107/S0365110X54001326
_journal_volume 7
_journal_year 1954
_chemical_formula_moiety 'C4 H9 N3 O2,H2 O1'
_chemical_formula_sum 'C4 H11 N3 O3'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 109.0
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.50(5)
_cell_length_b 5.01(2)
_cell_length_c 12.16(4)
_cell_volume 720.031
_exptl_crystal_density_diffrn 1.37
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 1101067
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
N1 N 0.28900 0.47200 0.30600 1
N2 N 0.11900 0.37000 0.32900 2
N3 N 0.22400 0.71500 0.43400 0
C1 C 0.21100 0.52000 0.35800 0
C2 C 0.33100 0.87400 0.47200 3
C3 C 0.14800 0.74400 0.50200 2
C4 C 0.17000 0.54200 0.60000 0
O1 O 0.25600 0.39700 0.62500 1
O2 O 0.09800 0.52900 0.65100 0
O3 O 0.48400 0.35600 -0.31100 2
|
1101068.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101068.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101068
loop_
_publ_author_name
'Jensen, L. H.'
_publ_section_title
;
The crystal structure of creatine monohydrate
;
_journal_issue 4
_journal_name_full 'Acta Crystallographica'
_journal_page_first 237
_journal_page_last 240
_journal_paper_doi 10.1107/S0365110X55000789
_journal_volume 8
_journal_year 1955
_chemical_formula_moiety 'C4 H9 N3 O2,H2 O1'
_chemical_formula_sum 'C4 H11 N3 O3'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 108.8
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.52
_cell_length_b 5.03
_cell_length_c 12.18
_cell_volume 726.121
_cod_duplicate_entry 5000026
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 1101068
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.21110 0.52200 0.35970
C2 C 0.33000 0.87000 0.47310
C3 C 0.14950 0.74100 0.50390
C4 C 0.17130 0.54000 0.60140
N1 N 0.28840 0.47200 0.30720
N2 N 0.11960 0.36600 0.32750
N3 N 0.22600 0.71500 0.43480
O1 O 0.25650 0.39600 0.62650
O2 O 0.09790 0.52300 0.65090
O3 O 0.48540 0.36000 0.68960
H1 H 0.17000 0.91400 0.54600
H2 H 0.07300 0.73400 0.45700
H3 H 0.32000 1.01200 0.54800
H4 H 0.39600 0.75400 0.51600
H5 H 0.34400 0.91700 0.41500
H6 H 0.35200 0.52700 0.31700
H7 H 0.04800 0.38100 0.34800
H8 H 0.11600 0.21400 0.27200
H9 H 0.28000 0.34100 0.25000
H10 H 0.50000 0.20600 0.75000
H11 H 0.40800 0.36700 0.67500
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
|
1101069.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101069.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101069
loop_
_publ_author_name
Y.Kato
Y.Haimoto
K.Sakurai
_journal_name_full 'Bull.Chem.Soc.Jpn. '
_journal_page_first 233
_journal_paper_doi 10.1246/bcsj.52.233
_journal_volume 52
_journal_year 1979
_chemical_formula_moiety
;
C4 H9 N3 O2,H2 O1
;
_chemical_formula_sum 'C4 H11 N3 O3'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 108.9(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.510(6)
_cell_length_b 5.048(1)
_cell_length_c 12.191(1)
_cell_volume 728.360
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 1101069
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.28940 0.47020 0.30830
N2 N 0.11840 0.36780 0.32770
N3 N 0.22550 0.71470 0.43510
C1 C 0.21130 0.52170 0.35820
C2 C 0.33080 0.86740 0.47190
C3 C 0.15070 0.74290 0.50490
C4 C 0.17050 0.54080 0.60120
O1 O 0.25680 0.39500 0.62500
O2 O 0.09810 0.52890 0.65200
O3 O 0.48480 0.35770 0.68910
H1 H 0.36200 0.55000 0.32200
H2 H 0.27800 0.34000 0.24300
H3 H 0.11100 0.22600 0.27000
H4 H 0.05100 0.42200 0.34500
H5 H 0.35400 0.93500 0.40400
H6 H 0.39500 0.72300 0.51100
H7 H 0.32500 1.01000 0.52600
H8 H 0.06900 0.71700 0.45000
H9 H 0.15600 0.92000 0.53500
H10 H 0.40200 0.39500 0.67400
H11 H 0.49600 0.55500 0.72900
|
1101070.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101070.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101070
loop_
_publ_author_name
C.S.Frampton
C.C.Wilson
N.Shankland
A.J.Florence
_journal_name_full 'J.Chem.Soc.,Faraday Trans. '
_journal_page_first 1875
_journal_paper_doi 10.1039/a701292f
_journal_volume 93
_journal_year 1997
_chemical_formula_moiety
;
C4 H9 N3 O2,H2 O1
;
_chemical_formula_sum 'C4 H11 N3 O3'
_chemical_name_common
;
Creatine monohydrate
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 109.10(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.492(4)
_cell_length_b 4.967(1)
_cell_length_c 12.051(4)
_cell_volume 706.574
_diffrn_ambient_temperature 20
_exptl_crystal_density_diffrn 1.402
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 1101070
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.20989(15) 0.5262(5) 0.35402(14)
C2 C 0.32993(17) 0.8812(5) 0.46677(17)
C3 C 0.14873(15) 0.7550(5) 0.50021(15)
C4 C 0.16930(14) 0.5443(5) 0.59838(14)
N1 N 0.28888(11) 0.4786(4) 0.30366(11)
N2 N 0.11846(11) 0.3701(4) 0.32515(12)
N3 N 0.22394(11) 0.7294(3) 0.43099(11)
O1 O 0.25528(19) 0.3978(6) 0.62051(19)
O2 O 0.09658(18) 0.5347(6) 0.64957(18)
O3 O 0.48477(19) 0.3701(7) 0.69109(22)
H1 H 0.1609(5) 0.9525(13) 0.5394(4)
H2 H 0.0605(4) 0.7460(13) 0.4456(4)
H3 H 0.3194(5) 1.0509(17) 0.5182(6)
H4 H 0.4019(4) 0.7623(15) 0.5192(6)
H5 H 0.3484(5) 0.9554(15) 0.3898(5)
H6 H 0.3668(4) 0.5691(12) 0.3303(4)
H7 H 0.0499(4) 0.4125(13) 0.3507(4)
H8 H 0.1115(4) 0.2202(12) 0.2654(4)
H9 H 0.2731(4) 0.3335(12) 0.2394(4)
H10 H 0.4930(4) 0.1958(14) 0.7304(5)
H11 H 0.4031(4) 0.3913(13) 0.6548(4)
|
1101071.cif | #------------------------------------------------------------------------------
#$Date: 2017-10-21 02:01:23 +0300 (Sat, 21 Oct 2017) $
#$Revision: 202227 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/10/1101071.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101071
loop_
_publ_author_name
'Frampton, Christopher S.'
'Wilson, Chick C.'
'Shankland, Norman'
'Florence, Alastair J.'
_publ_section_title
;
Single-crystal neutron refinement of creatine monohydrate at 20 K and 123 K
;
_journal_coden_ASTM JCFTEV
_journal_issue 10
_journal_name_full
;
Journal of the Chemical Society, Faraday Transactions
;
_journal_page_first 1875
_journal_page_last 1879
_journal_paper_doi 10.1039/a701292f
_journal_volume 93
_journal_year 1997
_chemical_formula_moiety
;
C4 H9 N3 O2,H2 O1
;
_chemical_formula_sum 'C4 H11 N3 O3'
_chemical_name_common
;
Creatine monohydrate
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 108.86(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.489(7)
_cell_length_b 4.987(1)
_cell_length_c 12.075(6)
_cell_volume 711.686
_diffrn_ambient_temperature 123
_exptl_crystal_density_diffrn 1.392
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 1101071
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.21064(9) 0.52512(19) 0.35529(9)
C2 C 0.33034(11) 0.87598(22) 0.46838(11)
C3 C 0.14962(9) 0.75141(19) 0.50165(9)
C4 C 0.16954(9) 0.54245(19) 0.59933(9)
N1 N 0.28901(7) 0.47638(16) 0.30487(7)
N2 N 0.11878(7) 0.37082(16) 0.32611(8)
N3 N 0.22480(7) 0.72519(14) 0.43252(7)
O1 O 0.25613(12) 0.39730(25) 0.62201(12)
O2 O 0.09702(12) 0.53261(27) 0.65037(12)
O3 O 0.48493(13) 0.36775(30) 0.69095(15)
H1 H 0.16224(28) 0.9521(5) 0.54093(27)
H2 H 0.06059(23) 0.7424(5) 0.44683(24)
H3 H 0.3190(3) 1.0479(7) 0.5179(4)
H4 H 0.40164(28) 0.7551(7) 0.5192(4)
H5 H 0.34788(31) 0.9569(6) 0.3922(3)
H6 H 0.36559(23) 0.5663(5) 0.33014(26)
H7 H 0.04989(22) 0.4071(5) 0.35188(25)
H8 H 0.11211(23) 0.2237(5) 0.26532(24)
H9 H 0.27282(23) 0.3336(5) 0.24009(24)
H10 H 0.49287(25) 0.1933(6) 0.72931(31)
H11 H 0.40297(25) 0.3894(5) 0.65486(28)
|
1101072.cif | #------------------------------------------------------------------------------
#$Date: 2018-08-23 13:48:12 +0300 (Thu, 23 Aug 2018) $
#$Revision: 210094 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/10/1101072.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101072
loop_
_publ_author_name
'Arakali, Aruna V.'
'McCloskeyt, J.'
'Parthasarathy, R.'
'Alderfer, J. L.'
'Chheda, G. B.'
'Srikrishnan, T.'
_publ_section_title
;
Study of Creatinine and its 5-Alkoxy Analogs: Structure and Conformational
Studies in the Solid and Solution States by X-Ray Crystallography, NMR,
UV and Mass Spectrometry
;
_journal_coden_ASTM NUNUD5
_journal_issue 12
_journal_name_full 'Nucleosides & Nucleotides'
_journal_page_first 2193
_journal_page_last 2218
_journal_paper_doi 10.1080/07328319708002567
_journal_volume 16
_journal_year 1997
_chemical_formula_moiety
;
C4 H9 N3 O2,H2 O1
;
_chemical_formula_sum 'C4 H11 N3 O3'
_chemical_name_common
;
N-(Aminoiminomethyl)-N-methylglycine monohydrate
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2yab'
_symmetry_space_group_name_H-M 'P 1 21/a 1'
_cell_angle_alpha 90
_cell_angle_beta 108.87(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.159(1)
_cell_length_b 5.038(2)
_cell_length_c 12.491(2)
_cell_volume 724.038
_cod_original_sg_symbol_H-M 'P 21/a'
_cod_database_code 1101072
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.6719(2) 0.1308(4) 0.3807(2)
C1 C 0.4956(2) -0.2429(5) 0.3498(2)
N2 N 0.5645(2) -0.2159(4) 0.2743(2)
C2 C 0.3986(1) -0.0381(5) 0.3295(2)
O1 O 0.3482(1) -0.0286(4) 0.4019(1)
N3 N 0.6923(2) 0.0282(5) 0.2106(2)
O2 O 0.3751(1) 0.1047(4) 0.2433(1)
C3 C 0.6421(2) -0.0212(5) 0.2889(2)
C4 C 0.5284(2) -0.3673(6) 0.1691(2)
O3 O 0.3103(2) 0.1403(5) 0.0150(1)
H1 H 0.217(3) 0.194(8) 0.006(3)
H2 H 0.339(2) 0.116(6) 0.089(2)
H3 H 0.461(2) -0.428(5) 0.339(2)
H4 H 0.548(2) -0.227(6) 0.430(2)
H5 H 0.592(3) -0.432(6) 0.15(2)
H6 H 0.471(3) -0.505(8) 0.171(3)
H7 H 0.483(3) -0.252(8) 0.105(3)
H8 H 0.728(2) 0.261(6) 0.387(2)
H9 H 0.650(2) 0.100(7) 0.443(2)
H10 H 0.748(2) 0.159(6) 0.224(2)
H11 H 0.671(2) -0.050(7) 0.141(2)
|
1101073.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101073.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101073
loop_
_publ_author_name
'Mohammad Abul Haj'
'Miguel Quir\'os'
'Juan M. Salas'
'Jos\'e A. Dobado'
'Jos\'e Molina Molina'
'Manuel G. Basallote'
'M. \'Angeles M\'a\~nez'
_journal_name_full 'European Journal of Inorganic Chemistry'
_journal_page_first 811
_journal_page_last 818
_journal_year 2002
_chemical_formula_sum 'C20 H20 Cu2 N16 O8'
_chemical_formula_weight 739.60
_space_group_IT_number 61
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall '-P 2ac 2ab'
_symmetry_space_group_name_H-M 'P b c a'
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 10.2473(5)
_cell_length_b 16.1318(8)
_cell_length_c 16.2087(12)
_cell_measurement_temperature 293(2)
_cell_volume 2679.4(3)
_diffrn_ambient_temperature 293(2)
_exptl_crystal_density_diffrn 1.833
_refine_ls_R_factor_obs 0.1138
_refine_ls_wR_factor_obs 0.1913
_cod_database_code 1101073
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu 0.0295(5) 0.0322(5) 0.0607(8) -0.0074(6) 0.0063(6) -0.0025(5)
N1A 0.047(5) 0.044(5) 0.075(6) -0.018(5) 0.006(5) -0.001(4)
C2A 0.038(6) 0.051(6) 0.095(9) -0.016(6) 0.010(6) 0.000(5)
N3A 0.037(4) 0.034(4) 0.064(6) -0.012(4) 0.011(4) -0.002(4)
C3AA 0.031(4) 0.033(4) 0.037(5) -0.002(4) -0.002(4) 0.013(4)
N4A 0.029(4) 0.036(4) 0.048(5) 0.007(4) 0.005(3) 0.002(3)
C5A 0.033(5) 0.041(5) 0.037(5) 0.002(4) 0.004(4) 0.004(4)
O5A 0.042(4) 0.048(4) 0.080(6) -0.013(4) 0.017(4) -0.010(3)
C6A 0.030(5) 0.060(6) 0.056(7) 0.005(5) 0.015(5) 0.000(5)
C7A 0.042(5) 0.044(6) 0.045(6) 0.006(4) 0.010(5) 0.017(5)
N8A 0.038(4) 0.039(4) 0.044(5) 0.000(4) -0.003(4) 0.007(4)
N1B 0.071(7) 0.057(6) 0.091(8) 0.017(6) -0.006(6) -0.003(5)
C2B 0.045(6) 0.077(8) 0.073(9) 0.018(7) 0.001(6) 0.003(6)
N3B 0.050(5) 0.036(4) 0.073(6) 0.018(4) 0.013(5) 0.006(4)
C3AB 0.038(5) 0.053(6) 0.046(6) 0.012(5) 0.013(5) 0.018(5)
N4B 0.029(4) 0.072(6) 0.033(4) -0.018(4) -0.004(4) 0.010(4)
C5B 0.044(6) 0.058(7) 0.059(7) -0.008(6) 0.022(6) 0.008(5)
O5B 0.064(5) 0.064(5) 0.065(5) -0.013(4) 0.005(4) -0.012(4)
C6B 0.052(6) 0.075(8) 0.047(6) -0.001(6) 0.002(5) 0.001(7)
C7B 0.050(6) 0.062(7) 0.045(6) 0.016(5) 0.001(5) 0.009(6)
N8B 0.052(6) 0.066(6) 0.060(6) 0.007(5) 0.003(5) 0.003(5)
O1W 0.050(4) 0.054(4) 0.103(6) -0.017(5) 0.005(4) -0.008(4)
O2W 0.052(5) 0.055(5) 0.120(8) 0.007(5) -0.010(5) -0.004(4)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu Cu 0.41295(10) 0.43409(7) 0.47510(8) 0.0408(4) Uani 1 d . .
N1A N 0.7195(8) 0.3217(5) 0.3432(6) 0.055(2) Uani 1 d . .
C2A C 0.6011(10) 0.3308(7) 0.3724(8) 0.061(3) Uani 1 d . .
H2A H 0.5371(10) 0.2908(7) 0.3638(8) 0.073 Uiso 1 d R .
N3A N 0.5756(8) 0.4013(5) 0.4152(5) 0.045(2) Uani 1 d . .
C3AA C 0.6909(8) 0.4396(5) 0.4156(5) 0.034(2) Uani 1 d . .
N4A N 0.7217(7) 0.5118(4) 0.4498(5) 0.038(2) Uani 1 d . .
C5A C 0.8448(9) 0.5439(6) 0.4348(6) 0.037(2) Uani 1 d . .
O5A O 0.8758(6) 0.6132(4) 0.4616(5) 0.057(2) Uani 1 d . .
C6A C 0.9342(9) 0.4936(7) 0.3892(6) 0.049(3) Uani 1 d . .
H6A H 1.0180(9) 0.5139(7) 0.3803(6) 0.059 Uiso 1 d R .
C7A C 0.9038(9) 0.4184(6) 0.3581(6) 0.044(2) Uani 1 d . .
H7A H 0.9640(9) 0.3860(6) 0.3298(6) 0.052 Uiso 1 d R .
N8A N 0.7761(7) 0.3929(5) 0.3714(5) 0.041(2) Uani 1 d . .
N1B N 0.5385(11) 0.2800(6) 0.6626(7) 0.073(3) Uani 1 d . .
C2B C 0.4674(11) 0.2982(8) 0.6019(8) 0.065(3) Uani 1 d . .
H2B H 0.4068(11) 0.2623(8) 0.5785(8) 0.078 Uiso 1 d R .
N3B N 0.4895(9) 0.3804(5) 0.5741(6) 0.053(2) Uani 1 d . .
C3AB C 0.5804(10) 0.4087(6) 0.6209(6) 0.045(2) Uani 1 d . .
N4B N 0.6369(7) 0.4849(6) 0.6196(5) 0.045(2) Uani 1 d . .
C5B C 0.7322(10) 0.4995(7) 0.6819(7) 0.054(3) Uani 1 d . .
O5B O 0.7828(8) 0.5678(5) 0.6836(5) 0.065(2) Uani 1 d . .
C6B C 0.7658(11) 0.4336(8) 0.7331(7) 0.058(3) Uani 1 d . .
H6B H 0.8330(11) 0.4421(8) 0.7708(7) 0.070 Uiso 1 d R .
C7B C 0.7081(10) 0.3591(7) 0.7326(6) 0.052(3) Uani 1 d . .
H7B H 0.7336(10) 0.3173(7) 0.7687(6) 0.063 Uiso 1 d R .
N8B N 0.6120(9) 0.3471(6) 0.6772(6) 0.059(2) Uani 1 d . .
O1W O 0.2983(7) 0.3260(4) 0.4336(5) 0.069(2) Uani 1 d . .
H11W H 0.2792(7) 0.3462(4) 0.3859(5) 0.083 Uiso 1 d R .
H12W H 0.2362(7) 0.3328(4) 0.4683(5) 0.083 Uiso 1 d R .
O2W O 0.3527(8) 0.1539(5) 0.4495(7) 0.075(3) Uani 1 d D .
H21W H 0.3426(127) 0.2068(19) 0.4548(81) 0.090 Uiso 1 d D .
H22W H 0.4347(36) 0.1420(79) 0.4521(82) 0.090 Uiso 1 d D .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu N3B 1.985(9) . ?
Cu N3A 2.000(8) . ?
Cu N4A 2.036(7) 5_666 ?
Cu N4B 2.080(9) 5_666 ?
Cu O1W 2.207(7) . ?
Cu Cu 2.891(2) 5_666 ?
N1A C2A 1.311(12) . ?
N1A N8A 1.366(10) . ?
C2A N3A 1.358(12) . ?
N3A C3AA 1.333(11) . ?
C3AA N4A 1.328(11) . ?
C3AA N8A 1.358(10) . ?
N4A C5A 1.384(11) . ?
N4A Cu 2.036(7) 5_666 ?
C5A O5A 1.242(11) . ?
C5A C6A 1.430(12) . ?
C6A C7A 1.350(14) . ?
C7A N8A 1.387(12) . ?
N1B C2B 1.259(14) . ?
N1B N8B 1.341(13) . ?
C2B N3B 1.419(14) . ?
N3B C3AB 1.286(13) . ?
C3AB N4B 1.358(13) . ?
C3AB N8B 1.387(12) . ?
N4B C5B 1.425(13) . ?
N4B Cu 2.080(9) 5_666 ?
C5B O5B 1.217(13) . ?
C5B C6B 1.393(15) . ?
C6B C7B 1.339(14) . ?
C7B N8B 1.346(13) . ?
O1W O5A 2.651(10) 5_666 ?
O1W O5B 2.689(12) 5_666 ?
O1W O2W 2.845(11) . ?
O2W O5A 2.865(11) 8_755 ?
|
1101074.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101074.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101074
loop_
_publ_author_name
'Mohammad Abul Haj'
'Miguel Quir\'os'
'Juan M. Salas'
'Jos\'e A. Dobado'
'Jos\'e Molina Molina'
'Manuel G. Basallote'
'M. \'Angeles M\'a\~nez'
_journal_name_full 'European Journal of Inorganic Chemistry'
_journal_page_first 811
_journal_page_last 818
_journal_year 2002
_chemical_formula_sum 'C34 H34 Cu2 N14 O14'
_chemical_formula_weight 989.83
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90.00
_cell_angle_beta 104.132(10)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 11.9565(15)
_cell_length_b 14.422(3)
_cell_length_c 23.888(4)
_cell_measurement_temperature 295(1)
_cell_volume 3994.5(12)
_diffrn_ambient_temperature 295(1)
_exptl_crystal_density_diffrn 1.646
_refine_ls_R_factor_obs 0.0718
_refine_ls_wR_factor_obs 0.1386
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 1101074
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0385(6) 0.0402(6) 0.0385(5) 0.0041(5) 0.0093(4) -0.0016(5)
Cu2 0.0464(6) 0.0421(6) 0.0415(6) -0.0020(5) 0.0105(5) -0.0068(5)
N1A 0.097(6) 0.035(4) 0.039(4) -0.007(3) 0.010(4) -0.005(4)
C2A 0.072(6) 0.041(5) 0.044(5) -0.002(4) 0.016(4) 0.001(5)
N3A 0.052(4) 0.034(4) 0.033(4) -0.002(3) 0.008(3) 0.001(3)
C3AA 0.039(5) 0.044(5) 0.031(4) 0.000(4) 0.008(4) 0.001(4)
N4A 0.039(4) 0.039(4) 0.038(4) 0.001(3) 0.005(3) -0.006(3)
C5A 0.034(5) 0.041(5) 0.044(5) 0.002(4) 0.009(4) 0.003(4)
O5A 0.056(4) 0.033(3) 0.047(3) -0.003(3) 0.012(3) -0.003(3)
C6A 0.057(6) 0.044(5) 0.044(5) 0.012(4) 0.016(4) 0.006(4)
C7A 0.085(7) 0.050(6) 0.035(5) 0.009(4) 0.005(5) 0.006(5)
N8A 0.062(5) 0.038(4) 0.033(4) 0.001(3) 0.008(3) -0.003(3)
N1B 0.051(5) 0.049(5) 0.087(6) 0.007(4) 0.019(4) 0.007(4)
C2B 0.063(7) 0.039(5) 0.070(6) 0.004(4) 0.027(5) 0.012(5)
N3B 0.039(4) 0.036(4) 0.050(4) 0.003(3) 0.018(3) 0.000(3)
C3AB 0.037(5) 0.042(5) 0.033(4) 0.004(4) 0.013(4) 0.000(4)
N4B 0.035(4) 0.037(4) 0.049(4) -0.001(3) 0.005(3) -0.006(3)
C5B 0.033(5) 0.043(5) 0.038(4) 0.001(4) 0.012(4) -0.004(4)
O5B 0.048(3) 0.034(3) 0.050(3) 0.000(2) 0.012(3) 0.000(3)
C6B 0.032(5) 0.056(6) 0.063(6) 0.011(4) 0.005(4) -0.009(4)
C7B 0.030(5) 0.066(6) 0.076(6) 0.017(5) 0.014(4) 0.001(5)
N8B 0.034(4) 0.046(4) 0.060(4) 0.009(4) 0.014(3) 0.002(4)
N1F 0.048(4) 0.034(4) 0.042(4) 0.002(3) 0.009(3) -0.006(3)
C1AF 0.049(5) 0.031(4) 0.041(5) -0.008(4) 0.001(4) -0.003(4)
N2F 0.042(4) 0.042(4) 0.054(4) 0.005(3) 0.009(4) -0.007(3)
C2AF 0.038(5) 0.032(5) 0.053(5) -0.003(4) -0.007(4) -0.003(4)
C3F 0.049(6) 0.059(6) 0.081(7) 0.008(5) 0.023(5) -0.008(5)
C4F 0.049(7) 0.076(8) 0.123(10) 0.001(7) 0.034(7) -0.013(6)
C5F 0.031(6) 0.063(7) 0.131(10) -0.007(7) 0.009(7) -0.014(5)
C5AF 0.051(6) 0.041(5) 0.080(7) -0.007(5) -0.004(6) -0.003(4)
C6F 0.053(7) 0.056(7) 0.113(10) -0.019(7) -0.024(7) 0.001(5)
C7F 0.090(9) 0.061(7) 0.071(7) -0.022(6) -0.035(6) 0.002(7)
C7AF 0.073(7) 0.041(5) 0.047(5) -0.003(4) -0.001(5) 0.000(5)
C8F 0.109(9) 0.044(6) 0.042(5) -0.001(4) 0.002(6) -0.002(6)
C9F 0.100(8) 0.048(6) 0.051(6) -0.010(4) 0.031(6) -0.009(5)
C10F 0.064(6) 0.033(5) 0.050(5) -0.006(4) 0.014(4) -0.004(4)
N1G 0.039(4) 0.036(4) 0.050(4) -0.004(3) 0.006(3) -0.007(3)
C1AG 0.048(5) 0.037(5) 0.056(6) -0.007(4) -0.004(5) -0.005(4)
N2G 0.069(5) 0.040(4) 0.044(4) -0.006(3) 0.015(4) -0.010(4)
C2AG 0.058(6) 0.035(5) 0.049(5) -0.008(4) 0.004(5) -0.004(4)
C3G 0.083(7) 0.062(6) 0.043(5) -0.008(5) 0.022(5) -0.014(5)
C4G 0.135(11) 0.052(6) 0.053(7) 0.000(5) 0.035(7) -0.013(7)
C5G 0.130(11) 0.056(7) 0.051(7) 0.002(5) 0.003(7) 0.005(7)
C5AG 0.087(8) 0.036(5) 0.056(6) 0.000(4) -0.008(6) 0.001(5)
C6G 0.101(11) 0.074(8) 0.072(8) 0.006(6) -0.019(7) 0.017(7)
C7G 0.073(8) 0.054(7) 0.106(10) -0.013(7) -0.031(7) 0.006(6)
C7AG 0.067(7) 0.034(5) 0.080(7) -0.012(5) 0.001(6) 0.004(5)
C8G 0.041(6) 0.055(6) 0.115(9) -0.010(7) 0.005(6) 0.003(5)
C9G 0.059(7) 0.056(6) 0.103(8) -0.010(6) 0.034(6) -0.004(5)
C10G 0.052(6) 0.048(6) 0.073(6) -0.001(5) 0.013(5) -0.006(5)
N1N 0.063(5) 0.049(5) 0.065(6) -0.001(5) 0.001(4) 0.009(4)
O1N 0.146(8) 0.088(6) 0.073(5) 0.026(4) 0.028(5) 0.040(5)
O2N 0.089(6) 0.072(5) 0.180(9) -0.040(6) 0.016(6) -0.002(5)
O3N 0.306(15) 0.139(9) 0.076(6) -0.011(6) -0.064(8) 0.038(9)
N2N 0.442(33) 0.136(14) 0.174(16) 0.012(14) 0.178(22) -0.079(16)
O1W 0.067(4) 0.039(3) 0.080(4) 0.000(3) 0.013(3) 0.003(3)
O2W 0.112(6) 0.038(4) 0.088(5) -0.011(3) 0.023(4) -0.003(4)
O3W 0.174(9) 0.085(6) 0.129(7) 0.003(5) 0.051(6) -0.016(6)
O4W 0.272(13) 0.101(7) 0.167(9) -0.030(6) 0.127(9) -0.002(8)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu1 Cu 0.34723(8) 0.40164(6) 0.11782(4) 0.0391(3) Uani 1 d . .
Cu2 Cu 0.33250(8) 0.08292(6) 0.10339(4) 0.0434(3) Uani 1 d . .
N1A N 0.4347(7) 0.3642(4) 0.2980(3) 0.058(2) Uani 1 d . .
C2A C 0.4065(7) 0.4119(6) 0.2501(3) 0.052(2) Uani 1 d . .
H2A H 0.4103(7) 0.4763(6) 0.2501(3) 0.063 Uiso 1 d R .
N3A N 0.3707(5) 0.3634(4) 0.2006(2) 0.040(2) Uani 1 d . .
C3AA C 0.3750(6) 0.2757(5) 0.2188(3) 0.038(2) Uani 1 d . .
N4A N 0.3508(5) 0.1992(4) 0.1871(2) 0.039(2) Uani 1 d . .
C5A C 0.3704(6) 0.1167(5) 0.2162(3) 0.039(2) Uani 1 d . .
O5A O 0.3563(4) 0.0431(3) 0.1859(2) 0.0454(14) Uani 1 d . .
C6A C 0.4088(7) 0.1145(6) 0.2778(3) 0.048(2) Uani 1 d . .
H6A H 0.4182(7) 0.0581(6) 0.2972(3) 0.057 Uiso 1 d R .
C7A C 0.4304(8) 0.1948(6) 0.3073(3) 0.058(2) Uani 1 d . .
H7A H 0.4559(8) 0.1951(6) 0.3474(3) 0.070 Uiso 1 d R .
N8A N 0.4140(6) 0.2753(4) 0.2766(3) 0.045(2) Uani 1 d . .
N1B N 0.6939(6) 0.0861(5) 0.1419(3) 0.062(2) Uani 1 d . .
C2B C 0.5933(8) 0.0493(6) 0.1259(4) 0.056(2) Uani 1 d . .
H2B H 0.5845(8) -0.0148(6) 0.1240(4) 0.067 Uiso 1 d R .
N3B N 0.5006(5) 0.1061(4) 0.1124(3) 0.041(2) Uani 1 d . .
C3AB C 0.5493(6) 0.1905(5) 0.1216(3) 0.037(2) Uani 1 d . .
N4B N 0.4976(5) 0.2734(4) 0.1147(3) 0.041(2) Uani 1 d . .
C5B C 0.5657(6) 0.3480(5) 0.1307(3) 0.037(2) Uani 1 d . .
O5B O 0.5153(4) 0.4265(3) 0.1294(2) 0.0443(13) Uani 1 d . .
C6B C 0.6883(7) 0.3377(6) 0.1505(3) 0.051(2) Uani 1 d . .
H6B H 0.7348(7) 0.3898(6) 0.1603(3) 0.062 Uiso 1 d R .
C7B C 0.7357(7) 0.2535(6) 0.1547(4) 0.057(2) Uani 1 d . .
H7B H 0.8150(7) 0.2458(6) 0.1679(4) 0.068 Uiso 1 d R .
N8B N 0.6649(6) 0.1786(4) 0.1395(3) 0.046(2) Uani 1 d . .
N1F N 0.3156(6) 0.4074(4) 0.0314(3) 0.042(2) Uani 1 d . .
C1AF C 0.2012(7) 0.4001(5) 0.0052(3) 0.042(2) Uani 1 d . .
N2F N 0.1763(5) 0.3781(4) 0.0986(3) 0.046(2) Uani 1 d . .
C2AF C 0.1265(7) 0.3840(5) 0.0413(3) 0.044(2) Uani 1 d . .
C3F C 0.1086(8) 0.3629(6) 0.1338(4) 0.062(3) Uani 1 d . .
H3F H 0.1418(8) 0.3573(6) 0.1732(4) 0.075 Uiso 1 d R .
C4F C -0.0098(9) 0.3548(7) 0.1147(5) 0.081(3) Uani 1 d . .
H4F H -0.0545(9) 0.3466(7) 0.1412(5) 0.097 Uiso 1 d R .
C5F C -0.0616(8) 0.3592(7) 0.0573(6) 0.077(3) Uani 1 d . .
H5F H -0.1407(8) 0.3513(7) 0.0437(6) 0.092 Uiso 1 d R .
C5AF C 0.0077(8) 0.3754(6) 0.0204(4) 0.061(3) Uani 1 d . .
C6F C -0.0358(9) 0.3845(7) -0.0413(5) 0.082(4) Uani 1 d . .
H6F H -0.1150(9) 0.3811(7) -0.0568(5) 0.098 Uiso 1 d R .
C7F C 0.0352(10) 0.3987(7) -0.0777(5) 0.084(4) Uani 1 d . .
H7F H 0.0041(10) 0.4030(7) -0.1173(5) 0.100 Uiso 1 d R .
C7AF C 0.1568(8) 0.4068(6) -0.0548(4) 0.057(2) Uani 1 d . .
C8F C 0.2368(10) 0.4218(6) -0.0879(4) 0.068(3) Uani 1 d . .
H8F H 0.2111(10) 0.4286(6) -0.1277(4) 0.081 Uiso 1 d R .
C9F C 0.3525(9) 0.4274(6) -0.0626(4) 0.064(3) Uani 1 d . .
H9F H 0.4059(9) 0.4360(6) -0.0846(4) 0.077 Uiso 1 d R .
C10F C 0.3882(8) 0.4199(5) -0.0021(3) 0.049(2) Uani 1 d . .
H10F H 0.4666(8) 0.4236(5) 0.0154(3) 0.059 Uiso 1 d R .
N1G N 0.1605(5) 0.0863(4) 0.0925(3) 0.042(2) Uani 1 d . .
C1AG C 0.1043(7) 0.1095(5) 0.0380(4) 0.050(2) Uani 1 d . .
N2G N 0.2883(7) 0.1231(4) 0.0195(3) 0.051(2) Uani 1 d . .
C2AG C 0.1733(8) 0.1285(5) -0.0016(4) 0.049(2) Uani 1 d . .
C3G C 0.3564(9) 0.1428(6) -0.0146(4) 0.061(3) Uani 1 d . .
H3G H 0.4359(9) 0.1413(6) 0.0004(4) 0.074 Uiso 1 d R .
C4G C 0.3128(11) 0.1669(6) -0.0729(4) 0.078(3) Uani 1 d . .
H4G H 0.3629(11) 0.1789(6) -0.0964(4) 0.093 Uiso 1 d R .
C5G C 0.1954(12) 0.1714(7) -0.0950(4) 0.082(4) Uani 1 d . .
H5G H 0.1655(12) 0.1872(7) -0.1335(4) 0.099 Uiso 1 d R .
C5AG C 0.1219(10) 0.1521(6) -0.0591(4) 0.064(3) Uani 1 d . .
C6G C -0.0016(11) 0.1568(7) -0.0769(5) 0.089(4) Uani 1 d . .
H6G H -0.0372(11) 0.1717(7) -0.1149(5) 0.107 Uiso 1 d R .
C7G C -0.0661(10) 0.1388(7) -0.0399(6) 0.087(4) Uani 1 d . .
H7G H -0.1460(10) 0.1420(7) -0.0528(6) 0.104 Uiso 1 d R .
C7AG C -0.0160(9) 0.1164(6) 0.0196(5) 0.063(3) Uani 1 d . .
C8G C -0.0777(8) 0.0988(6) 0.0607(5) 0.073(3) Uani 1 d . .
H8G H -0.1578(8) 0.1027(6) 0.0502(5) 0.087 Uiso 1 d R .
C9G C -0.0232(8) 0.0765(6) 0.1157(5) 0.070(3) Uani 1 d . .
H9G H -0.0651(8) 0.0655(6) 0.1431(5) 0.085 Uiso 1 d R .
C10G C 0.0976(8) 0.0704(6) 0.1305(4) 0.058(2) Uani 1 d . .
H10G H 0.1352(8) 0.0546(6) 0.1681(4) 0.070 Uiso 1 d R .
N1N N 0.3658(7) -0.2772(6) 0.0216(4) 0.061(2) Uani 1 d . .
O1N O 0.3469(7) -0.2069(6) -0.0066(3) 0.102(3) Uani 1 d . .
O2N O 0.3441(7) -0.3549(5) 0.0014(4) 0.116(3) Uani 1 d . .
O3N O 0.4071(11) -0.2702(7) 0.0703(4) 0.193(6) Uani 1 d . .
N2N N 0.0667(10) 0.3067(7) -0.2374(7) 0.233(10) Uani 1 d D .
O4N O 0.1424(14) 0.2506(12) -0.2349(11) 0.207(5) Uiso 0.67 d PD .
O5N O 0.0911(18) 0.3867(8) -0.2298(10) 0.207(5) Uiso 0.67 d PD .
O6N O -0.0255(11) 0.2781(14) -0.2357(10) 0.207(5) Uiso 0.67 d PD .
O4N' O 0.1502(22) 0.3523(24) -0.2329(21) 0.207(5) Uiso 0.33 d PD .
O5N' O -0.0215(21) 0.3442(25) -0.2340(23) 0.207(5) Uiso 0.33 d PD .
O6N' O 0.0700(36) 0.2242(9) -0.2384(19) 0.207(5) Uiso 0.33 d PD .
O1W O 0.3199(5) 0.5577(4) 0.1250(2) 0.063(2) Uani 1 d . .
O2W O 0.3609(6) -0.0748(4) 0.0875(3) 0.080(2) Uani 1 d . .
O3W O 0.2650(8) -0.1387(5) 0.2025(4) 0.127(3) Uani 1 d . .
O4W O 0.2665(10) 0.6653(6) 0.2089(4) 0.167(4) Uani 1 d . .
O5W O 0.0672(14) -0.1060(12) 0.2398(7) 0.153(6) Uiso 0.67 d P .
O5W' O 0.0987(21) -0.0445(18) 0.2613(10) 0.104(8) Uiso 0.33 d P .
O6W O 0.1136(26) 0.5455(22) 0.2433(13) 0.325(15) Uiso 0.67 d P .
O6W' O 0.1312(29) 0.4707(25) 0.2673(14) 0.163(12) Uiso 0.33 d P .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O5B 1.993(5) . ?
Cu1 N3A 2.004(6) . ?
Cu1 N1F 2.009(6) . ?
Cu1 N2F 2.012(6) . ?
Cu1 O1W 2.287(5) . ?
Cu2 N3B 1.997(6) . ?
Cu2 O5A 2.005(5) . ?
Cu2 N1G 2.010(6) . ?
Cu2 N2G 2.028(7) . ?
Cu2 O2W 2.345(6) . ?
N1A C2A 1.308(9) . ?
N1A N8A 1.380(8) . ?
C2A N3A 1.350(9) . ?
N3A C3AA 1.335(9) . ?
C3AA N4A 1.331(9) . ?
C3AA N8A 1.345(8) . ?
N4A C5A 1.369(9) . ?
C5A O5A 1.273(8) . ?
C5A C6A 1.430(10) . ?
C6A C7A 1.347(10) . ?
C7A N8A 1.362(9) . ?
N1B C2B 1.286(10) . ?
N1B N8B 1.375(9) . ?
C2B N3B 1.352(9) . ?
N3B C3AB 1.344(9) . ?
C3AB N4B 1.337(9) . ?
C3AB N8B 1.354(9) . ?
N4B C5B 1.347(9) . ?
C5B O5B 1.280(8) . ?
C5B C6B 1.434(10) . ?
C6B C7B 1.334(11) . ?
C7B N8B 1.366(10) . ?
N1F C10F 1.328(9) . ?
N1F C1AF 1.363(9) . ?
C1AF C7AF 1.404(10) . ?
C1AF C2AF 1.404(11) . ?
N2F C3F 1.320(10) . ?
N2F C2AF 1.355(9) . ?
C2AF C5AF 1.392(11) . ?
C3F C4F 1.382(12) . ?
C4F C5F 1.362(13) . ?
C5F C5AF 1.370(13) . ?
C5AF C6F 1.444(13) . ?
C6F C7F 1.371(14) . ?
C7F C7AF 1.428(13) . ?
C7AF C8F 1.399(12) . ?
C8F C9F 1.371(12) . ?
C9F C10F 1.406(11) . ?
N1G C10G 1.332(10) . ?
N1G C1AG 1.351(9) . ?
C1AG C7AG 1.402(12) . ?
C1AG C2AG 1.426(12) . ?
N2G C3G 1.316(10) . ?
N2G C2AG 1.346(10) . ?
C2AG C5AG 1.403(11) . ?
C3G C4G 1.407(12) . ?
C4G C5G 1.375(14) . ?
C5G C5AG 1.397(14) . ?
C5AG C6G 1.435(14) . ?
C6G C7G 1.333(15) . ?
C7G C7AG 1.439(14) . ?
C7AG C8G 1.387(13) . ?
C8G C9G 1.356(12) . ?
C9G C10G 1.404(12) . ?
N1N O3N 1.151(9) . ?
N1N O1N 1.207(9) . ?
N1N O2N 1.223(9) . ?
N2N O4N' 1.178(9) . ?
N2N O6N 1.187(8) . ?
N2N O6N' 1.190(9) . ?
N2N O5N 1.194(8) . ?
N2N O4N 1.203(9) . ?
N2N O5N' 1.207(9) . ?
O4N O6N' 0.93(3) . ?
O4N O4N' 1.47(3) . ?
O5N O4N' 0.88(3) . ?
O5N O5N' 1.46(3) . ?
O6N O5N' 0.96(3) . ?
O6N O6N' 1.40(3) . ?
O5W O5W' 1.05(2) . ?
O6W O6W' 1.22(4) . ?
|
1101075.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101075.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101075
loop_
_publ_author_name
'Mohammad Abul Haj'
'Miguel Quir\'os'
'Juan M. Salas'
'Jos\'e A. Dobado'
'Jos\'e Molina Molina'
'Manuel G. Basallote'
'M. \'Angeles M\'a\~nez'
_journal_name_full 'European Journal of Inorganic Chemistry'
_journal_page_first 811
_journal_page_last 818
_journal_year 2002
_chemical_formula_sum 'C22 H29 Cl2 Cu2 N16 O15.5'
_chemical_formula_weight 963.59
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 97.278(7)
_cell_angle_beta 108.381(6)
_cell_angle_gamma 110.615(6)
_cell_formula_units_Z 2
_cell_length_a 11.6132(9)
_cell_length_b 12.2274(8)
_cell_length_c 14.7856(12)
_cell_measurement_temperature 293(2)
_cell_volume 1796.8(2)
_diffrn_ambient_temperature 293(2)
_exptl_crystal_density_diffrn 1.781
_cod_original_formula_sum 'C22 H29 Cl2 Cu2 N16 O15.50'
_cod_database_code 1101075
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.60940(4) 0.27860(4) 0.39345(3) 0.02943(16) Uani 1 1 d . . .
Cu2 Cu 0.47587(5) 0.17302(4) 0.15822(3) 0.03058(16) Uani 1 1 d . . .
N1A N 0.7640(4) 0.6247(3) 0.3509(3) 0.0406(9) Uani 1 1 d . . .
C2A C 0.7407(4) 0.5454(4) 0.4016(3) 0.0363(10) Uani 1 1 d . . .
H2A H 0.7683 0.5680 0.4700 0.044 Uiso 1 1 d R . .
N3A N 0.6728(3) 0.4268(3) 0.3466(2) 0.0322(8) Uani 1 1 d . . .
C3AA C 0.6518(4) 0.4343(3) 0.2538(3) 0.0295(9) Uani 1 1 d . . .
N4A N 0.5879(3) 0.3441(3) 0.1699(2) 0.0323(8) Uani 1 1 d . . .
C5A C 0.5804(4) 0.3739(4) 0.0821(3) 0.0365(10) Uani 1 1 d . . .
O5A O 0.5219(3) 0.2912(3) 0.0034(2) 0.0495(8) Uani 1 1 d . . .
C6A C 0.6418(4) 0.5005(4) 0.0854(3) 0.0392(10) Uani 1 1 d . . .
H6A H 0.6393 0.5217 0.0268 0.047 Uiso 1 1 d R . .
C7A C 0.7010(4) 0.5872(4) 0.1702(3) 0.0410(10) Uani 1 1 d . . .
H7A H 0.7372 0.6687 0.1715 0.049 Uiso 1 1 d R . .
N8A N 0.7064(3) 0.5522(3) 0.2550(2) 0.0330(8) Uani 1 1 d . . .
N1B N 0.2646(4) 0.3240(4) 0.3876(3) 0.0472(9) Uani 1 1 d . . .
C2B C 0.3816(4) 0.3248(4) 0.4309(3) 0.0432(11) Uani 1 1 d . . .
H2B H 0.4264 0.3497 0.4993 0.052 Uiso 1 1 d R . .
N3B N 0.4337(3) 0.2859(3) 0.3694(2) 0.0342(8) Uani 1 1 d . . .
C3AB C 0.3408(4) 0.2585(3) 0.2792(3) 0.0327(9) Uani 1 1 d . . .
N4B N 0.3398(3) 0.2155(3) 0.1914(3) 0.0358(8) Uani 1 1 d . . .
C5B C 0.2337(5) 0.1986(4) 0.1080(4) 0.0472(11) Uani 1 1 d . . .
O5B O 0.2355(4) 0.1651(3) 0.0258(3) 0.0652(10) Uani 1 1 d . . .
C6B C 0.1237(5) 0.2208(5) 0.1209(4) 0.0550(13) Uani 1 1 d . . .
H6B H 0.0487 0.2059 0.0654 0.066 Uiso 1 1 d R . .
C7B C 0.1284(4) 0.2618(4) 0.2092(4) 0.0516(12) Uani 1 1 d . . .
H7B H 0.0582 0.2764 0.2170 0.062 Uiso 1 1 d R . .
N8B N 0.2392(3) 0.2815(3) 0.2893(3) 0.0386(8) Uani 1 1 d . . .
N1I N 0.5294(3) 0.1013(3) 0.3851(3) 0.0356(8) Uani 1 1 d . . .
C2I C 0.4114(4) 0.0107(4) 0.3750(3) 0.0463(11) Uani 1 1 d . . .
H2I H 0.3350 0.0209 0.3728 0.056 Uiso 1 1 d R . .
C3I C 0.4241(5) -0.0948(4) 0.3686(4) 0.0510(12) Uani 1 1 d . . .
H3I H 0.3589 -0.1703 0.3609 0.061 Uiso 1 1 d R . .
N4I N 0.5512(4) -0.0701(3) 0.3750(3) 0.0450(9) Uani 1 1 d . . .
H4I H 0.5862 -0.1213 0.3731 0.054 Uiso 1 1 d R . .
C5I C 0.6114(4) 0.0487(4) 0.3851(3) 0.0350(9) Uani 1 1 d . . .
C6I C 0.7427(4) 0.1261(4) 0.3916(3) 0.0330(9) Uani 1 1 d . . .
N7I N 0.8476(4) 0.1052(3) 0.3918(3) 0.0440(9) Uani 1 1 d . . .
H7I H 0.8533 0.0367 0.3888 0.053 Uiso 1 1 d R . .
C8I C 0.9448(5) 0.2124(4) 0.3981(4) 0.0493(12) Uani 1 1 d . . .
H8I H 1.0293 0.2247 0.3998 0.059 Uiso 1 1 d R . .
C9I C 0.8946(4) 0.2966(4) 0.4008(3) 0.0436(11) Uani 1 1 d . . .
H9I H 0.9395 0.3782 0.4055 0.052 Uiso 1 1 d R . .
N10I N 0.7670(3) 0.2419(3) 0.3967(2) 0.0331(8) Uani 1 1 d . . .
N1J N 0.3666(3) -0.0042(3) 0.1300(2) 0.0359(8) Uani 1 1 d . . .
C2J C 0.2415(4) -0.0835(4) 0.1199(3) 0.0446(11) Uani 1 1 d . . .
H2J H 0.1757 -0.0617 0.1281 0.053 Uiso 1 1 d R . .
C3J C 0.2313(5) -0.1979(4) 0.0959(4) 0.0483(11) Uani 1 1 d . . .
H3J H 0.1578 -0.2688 0.0853 0.058 Uiso 1 1 d R . .
N4J N 0.3488(4) -0.1897(3) 0.0904(3) 0.0407(9) Uani 1 1 d . . .
H4J H 0.3687 -0.2492 0.0759 0.049 Uiso 1 1 d R . .
C5J C 0.4276(4) -0.0720(3) 0.1115(3) 0.0310(9) Uani 1 1 d . . .
C6J C 0.5610(4) -0.0090(3) 0.1165(3) 0.0314(9) Uani 1 1 d . . .
N7J N 0.6499(3) -0.0456(3) 0.1003(2) 0.0377(8) Uani 1 1 d . . .
H7J H 0.6388 -0.1197 0.0834 0.045 Uiso 1 1 d R . .
C8J C 0.7616(4) 0.0552(4) 0.1160(3) 0.0433(11) Uani 1 1 d . . .
H8J H 0.8394 0.0568 0.1100 0.052 Uiso 1 1 d R . .
C9J C 0.7365(4) 0.1524(4) 0.1420(3) 0.0382(10) Uani 1 1 d . . .
H9J H 0.7949 0.2333 0.1567 0.046 Uiso 1 1 d R . .
N10J N 0.6101(3) 0.1114(3) 0.1420(2) 0.0331(8) Uani 1 1 d . . .
Cl1 Cl 0.39713(12) 0.58009(10) 0.23181(9) 0.0492(3) Uani 1 1 d . A .
O1P O 0.4979(4) 0.6892(3) 0.2335(3) 0.0813(12) Uani 1 1 d . . .
O2P O 0.3888(5) 0.4806(4) 0.1659(4) 0.0920(14) Uani 1 1 d . . .
O3P O 0.4331(6) 0.5566(6) 0.3268(4) 0.1161(18) Uani 1 1 d . . .
O4P O 0.2763(5) 0.5892(5) 0.2084(5) 0.130(2) Uani 1 1 d . . .
Cl2 Cl 0.02306(13) -0.07005(11) 0.30801(11) 0.0639(4) Uani 1 1 d . . .
O5P O -0.1149(4) -0.1059(4) 0.2561(4) 0.1029(16) Uani 1 1 d . . .
O6P O 0.0598(7) -0.1631(5) 0.3045(7) 0.170(3) Uani 1 1 d . . .
O7P O 0.0998(7) 0.0206(6) 0.2814(8) 0.196(4) Uani 1 1 d . . .
O8P O 0.0439(9) -0.0172(9) 0.4041(5) 0.211(4) Uani 1 1 d . . .
O1W O 0.7075(3) 0.3749(3) 0.5512(2) 0.0558(9) Uani 1 1 d D . .
H11W H 0.683(5) 0.404(5) 0.594(3) 0.067 Uiso 1 1 d D . .
H12W H 0.7904(17) 0.389(5) 0.576(4) 0.067 Uiso 1 1 d D . .
O2W O 0.7540(4) -0.1448(3) 0.4232(3) 0.0685(10) Uani 1 1 d D . .
H21W H 0.768(6) -0.201(4) 0.394(4) 0.082 Uiso 1 1 d D . .
H22W H 0.812(5) -0.107(5) 0.4821(19) 0.082 Uiso 1 1 d D . .
O3W O 0.9658(5) 0.4128(5) 0.6575(4) 0.0985(15) Uani 1 1 d D . .
H31W H 0.946(8) 0.337(2) 0.655(6) 0.118 Uiso 1 1 d D . .
H32W H 0.981(8) 0.442(7) 0.719(2) 0.118 Uiso 1 1 d D . .
O4W O 0.0760(7) 0.2698(7) -0.0866(5) 0.1031(19) Uiso 0.75 1 d P . 1
O5W O 0.0161(9) 0.5443(8) 0.8411(6) 0.107(2) Uiso 0.67 1 d P . 1
O6W O 0.0978(10) 0.4726(9) 0.0128(7) 0.096(3) Uiso 0.50 1 d P A 1
O4W' O 0.095(2) 0.368(2) -0.0456(16) 0.1031(19) Uiso 0.25 1 d P B 2
O5W' O 0.0727(18) 0.5290(16) 0.8780(13) 0.107(2) Uiso 0.33 1 d P . 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0283(3) 0.0268(3) 0.0348(3) 0.0071(2) 0.0115(2) 0.0144(2)
Cu2 0.0322(3) 0.0220(3) 0.0354(3) 0.0017(2) 0.0129(2) 0.0111(2)
N1A 0.043(2) 0.0242(18) 0.043(2) -0.0001(16) 0.0123(17) 0.0086(16)
C2A 0.037(2) 0.030(2) 0.036(2) 0.0006(19) 0.0115(19) 0.0124(19)
N3A 0.0335(18) 0.0237(17) 0.038(2) 0.0047(14) 0.0133(15) 0.0126(15)
C3AA 0.027(2) 0.023(2) 0.040(2) 0.0059(18) 0.0136(18) 0.0122(17)
N4A 0.0371(19) 0.0220(17) 0.038(2) 0.0040(15) 0.0145(16) 0.0138(15)
C5A 0.041(2) 0.033(2) 0.039(2) 0.007(2) 0.018(2) 0.018(2)
O5A 0.066(2) 0.0366(17) 0.0392(18) 0.0006(15) 0.0178(16) 0.0187(16)
C6A 0.046(3) 0.033(2) 0.040(2) 0.013(2) 0.019(2) 0.014(2)
C7A 0.041(2) 0.029(2) 0.051(3) 0.014(2) 0.019(2) 0.0107(19)
N8A 0.0365(19) 0.0216(17) 0.037(2) 0.0047(15) 0.0121(15) 0.0106(15)
N1B 0.042(2) 0.056(2) 0.049(2) 0.0057(19) 0.0239(19) 0.0245(19)
C2B 0.042(3) 0.045(3) 0.046(3) 0.007(2) 0.020(2) 0.020(2)
N3B 0.0318(19) 0.0311(18) 0.043(2) 0.0081(15) 0.0141(17) 0.0174(15)
C3AB 0.029(2) 0.023(2) 0.046(3) 0.0073(18) 0.014(2) 0.0118(17)
N4B 0.0344(19) 0.0310(18) 0.043(2) 0.0037(15) 0.0139(16) 0.0174(15)
C5B 0.041(3) 0.041(3) 0.048(3) 0.002(2) 0.007(2) 0.017(2)
O5B 0.068(2) 0.079(3) 0.044(2) 0.0008(18) 0.0142(17) 0.037(2)
C6B 0.034(3) 0.065(3) 0.056(3) 0.011(3) 0.003(2) 0.023(2)
C7B 0.031(2) 0.058(3) 0.066(3) 0.011(3) 0.016(2) 0.023(2)
N8B 0.0295(19) 0.039(2) 0.050(2) 0.0081(16) 0.0158(17) 0.0182(16)
N1I 0.0304(18) 0.0312(19) 0.045(2) 0.0111(15) 0.0126(16) 0.0140(16)
C2I 0.032(2) 0.043(3) 0.058(3) 0.015(2) 0.015(2) 0.012(2)
C3I 0.048(3) 0.033(3) 0.061(3) 0.015(2) 0.018(2) 0.007(2)
N4I 0.053(2) 0.027(2) 0.057(2) 0.0126(17) 0.0199(19) 0.0204(18)
C5I 0.037(2) 0.031(2) 0.036(2) 0.0082(18) 0.0113(18) 0.016(2)
C6I 0.035(2) 0.034(2) 0.034(2) 0.0077(17) 0.0121(18) 0.0205(19)
N7I 0.044(2) 0.042(2) 0.055(2) 0.0127(18) 0.0196(18) 0.0278(19)
C8I 0.036(3) 0.062(3) 0.062(3) 0.019(2) 0.025(2) 0.026(2)
C9I 0.035(2) 0.038(2) 0.052(3) 0.008(2) 0.016(2) 0.011(2)
N10I 0.0308(19) 0.0303(19) 0.0394(19) 0.0075(15) 0.0142(15) 0.0142(15)
N1J 0.037(2) 0.0268(18) 0.041(2) 0.0041(15) 0.0158(16) 0.0107(16)
C2J 0.040(3) 0.038(3) 0.053(3) 0.007(2) 0.022(2) 0.011(2)
C3J 0.042(3) 0.035(3) 0.058(3) 0.010(2) 0.021(2) 0.004(2)
N4J 0.048(2) 0.0242(19) 0.047(2) 0.0088(15) 0.0171(18) 0.0131(17)
C5J 0.037(2) 0.023(2) 0.028(2) 0.0037(16) 0.0088(17) 0.0117(19)
C6J 0.037(2) 0.028(2) 0.026(2) 0.0037(16) 0.0075(17) 0.0150(18)
N7J 0.041(2) 0.0318(19) 0.041(2) 0.0032(15) 0.0112(16) 0.0212(17)
C8J 0.034(2) 0.047(3) 0.044(3) 0.005(2) 0.013(2) 0.017(2)
C9J 0.030(2) 0.038(2) 0.041(2) 0.0042(19) 0.0121(19) 0.0118(19)
N10J 0.0367(19) 0.0265(18) 0.0333(18) 0.0030(14) 0.0113(15) 0.0139(15)
Cl1 0.0585(7) 0.0465(7) 0.0540(7) 0.0160(5) 0.0258(6) 0.0300(6)
O1P 0.085(3) 0.047(2) 0.102(3) 0.022(2) 0.029(2) 0.022(2)
O2P 0.110(4) 0.055(2) 0.117(4) 0.004(2) 0.067(3) 0.028(2)
O3P 0.135(5) 0.143(5) 0.074(3) 0.050(3) 0.042(3) 0.053(4)
O4P 0.069(3) 0.104(4) 0.218(7) 0.039(4) 0.039(4) 0.055(3)
Cl2 0.0520(8) 0.0452(7) 0.0930(10) 0.0113(7) 0.0314(7) 0.0183(6)
O5P 0.063(3) 0.087(3) 0.135(4) 0.016(3) 0.021(3) 0.024(2)
O6P 0.141(5) 0.085(4) 0.329(11) 0.063(5) 0.108(6) 0.081(4)
O7P 0.136(6) 0.119(5) 0.410(14) 0.149(7) 0.167(8) 0.058(4)
O8P 0.198(8) 0.264(10) 0.099(5) -0.052(6) -0.022(5) 0.123(8)
O1W 0.055(2) 0.072(2) 0.0365(18) -0.0001(16) 0.0109(16) 0.0323(19)
O2W 0.080(3) 0.051(2) 0.074(3) 0.0028(19) 0.016(2) 0.043(2)
O3W 0.081(3) 0.114(4) 0.095(3) 0.018(3) 0.015(3) 0.055(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N3B 1.994(3) . ?
Cu1 N3A 2.001(3) . ?
Cu1 N1I 2.005(3) . ?
Cu1 N10I 2.020(3) . ?
Cu1 O1W 2.193(3) . ?
Cu2 N4A 1.987(3) . ?
Cu2 N1J 1.995(3) . ?
Cu2 N4B 2.003(3) . ?
Cu2 N10J 2.018(3) . ?
N1A C2A 1.304(5) . ?
N1A N8A 1.382(5) . ?
C2A N3A 1.370(5) . ?
N3A C3AA 1.337(5) . ?
C3AA N4A 1.343(5) . ?
C3AA N8A 1.351(5) . ?
N4A C5A 1.377(5) . ?
C5A O5A 1.249(5) . ?
C5A C6A 1.445(6) . ?
C6A C7A 1.332(6) . ?
C7A N8A 1.366(5) . ?
N1B C2B 1.303(6) . ?
N1B N8B 1.377(5) . ?
C2B N3B 1.363(5) . ?
N3B C3AB 1.335(5) . ?
C3AB N4B 1.332(5) . ?
C3AB N8B 1.352(5) . ?
N4B C5B 1.371(6) . ?
C5B O5B 1.240(6) . ?
C5B C6B 1.458(7) . ?
O5B O4W 2.845(8) . ?
C6B C7B 1.315(7) . ?
C7B N8B 1.366(6) . ?
N1I C5I 1.323(5) . ?
N1I C2I 1.373(5) . ?
C2I C3I 1.344(7) . ?
C3I N4I 1.368(6) . ?
N4I C5I 1.335(5) . ?
C5I C6I 1.448(6) . ?
C6I N7I 1.330(5) . ?
C6I N10I 1.330(5) . ?
N7I C8I 1.364(6) . ?
C8I C9I 1.353(6) . ?
C9I N10I 1.372(5) . ?
N1J C5J 1.319(5) . ?
N1J C2J 1.381(5) . ?
C2J C3J 1.352(6) . ?
C3J N4J 1.361(6) . ?
N4J C5J 1.337(5) . ?
C5J C6J 1.440(6) . ?
C6J N10J 1.330(5) . ?
C6J N7J 1.333(5) . ?
N7J C8J 1.367(6) . ?
C8J C9J 1.357(6) . ?
C9J N10J 1.374(5) . ?
Cl1 O4P 1.384(5) . ?
Cl1 O2P 1.412(4) . ?
Cl1 O1P 1.422(4) . ?
Cl1 O3P 1.430(5) . ?
O4P O6W 2.790(12) . ?
Cl2 O7P 1.346(6) . ?
Cl2 O6P 1.349(5) . ?
Cl2 O8P 1.391(7) . ?
Cl2 O5P 1.412(5) . ?
O4W O6W 2.603(12) . ?
O4W O6P 2.976(11) 2 ?
O5W O6W 2.783(13) 1_556 ?
O5W O6W 2.860(13) 2_566 ?
O5W O4P 2.993(10) 2_566 ?
O5W' O6W 2.92(2) 2_566 ?
|
1101076.cif | #------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/10/1101076.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101076
loop_
_publ_author_name
'Matsushita, Yoshitaka'
'Ueda, Yutaka'
_publ_section_title
;Structure and Physical Properties of 1D Magnetic Chalcogenide,
Jamesonite (FePb4Sb6S14)
;
_journal_name_full 'Inorg. Chem.'
_journal_page_first 7830
_journal_page_last 7838
_journal_paper_doi 10.1021/ic034634t
_journal_volume 42
_journal_year 2003
_chemical_compound_source Synthetic
_chemical_formula_sum 'Fe Pb4 S14 Sb6'
_chemical_formula_weight 2064.19
_chemical_name_mineral Jamesonite
_chemical_name_systematic 'Iron tetralead hexaantimony sulfide'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2yab'
_symmetry_space_group_name_H-M 'P 1 21/a 1'
_cell_angle_alpha 90
_cell_angle_beta 91.68(8)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 15.750(6)
_cell_length_b 19.125(3)
_cell_length_c 4.030(4)
_cell_measurement_temperature 296
_cell_volume 1213.4(13)
_database_code_amcsd 0018283
_exptl_crystal_density_diffrn 5.651
_cod_depositor_comments
;
The following automatic conversions were performed:
'_cell_measurement_temperature' value '296K' was changed to '296' -
the value should be numeric and without a unit designator.
Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana
;
_cod_original_sg_symbol_H-M 'P 21/a'
_cod_database_code 1101076
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-x,1/2+y,-z
-x,-y,-z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb -0.07429(6) 0.26108(2) 0.0556(1) 0.0211(3) Uani 1.00 d . . .
Pb2 Pb -0.31702(6) 0.35932(3) 0.0341(1) 0.0233(3) Uani 1.00 d . . .
Sb1 Sb 0.1312(1) 0.34110(4) -0.3872(2) 0.0201(4) Uani 1.00 d . . .
Sb2 Sb -0.10379(10) 0.45257(4) -0.3874(2) 0.0153(4) Uani 1.00 d . . .
Sb3 Sb -0.17991(9) 0.06342(4) 0.4116(2) 0.0167(4) Uani 1.00 d . . .
Fe Fe 0.0000 0.0000 0.0000 0.017(1) Uani 1.00 d S . .
S1 S -0.2157(4) 0.4968(2) 0.0268(8) 0.015(1) Uani 1.00 d . . .
S2 S -0.0796(4) 0.1056(1) -0.0108(7) 0.018(1) Uani 1.00 d . . .
S3 S 0.0959(3) 0.0436(1) -0.4770(7) 0.014(1) Uani 1.00 d . . .
S4 S 0.0516(4) 0.2307(1) -0.4319(7) 0.019(1) Uani 1.00 d . . .
S5 S -0.1833(4) 0.3414(1) -0.4505(7) 0.016(1) Uani 1.00 d . . .
S6 S 0.0024(4) 0.3981(1) 0.0466(7) 0.017(1) Uani 1.00 d . . .
S7 S -0.2747(4) 0.2038(2) 0.0747(8) 0.019(1) Uani 1.00 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pb1 0.023(1) 0.0210(2) 0.0198(2) 0.0003(3) 0.0023(3) -0.0006(2)
Pb2 0.015(1) 0.0353(3) 0.0200(2) 0.0037(3) 0.0015(3) -0.0014(2)
Sb1 0.006(2) 0.0223(4) 0.0319(5) -0.0053(5) -0.0066(6) 0.0088(3)
Sb2 0.001(2) 0.0190(3) 0.0259(4) 0.0011(5) 0.0030(5) -0.0005(3)
Sb3 0.007(2) 0.0172(3) 0.0263(4) 0.0037(5) 0.0085(5) 0.0018(3)
Fe 0.006(6) 0.016(1) 0.028(1) 0.007(2) 0.008(2) 0.0033(9)
S1 0.003(6) 0.022(1) 0.022(1) 0.003(2) 0.006(2) -0.003(1)
S2 0.016(6) 0.011(1) 0.027(1) 0.000(2) 0.010(2) 0.0022(10)
S3 0.010(6) 0.013(1) 0.020(1) 0.001(2) 0.003(2) 0.0025(9)
S4 0.025(6) 0.015(1) 0.017(1) -0.002(2) 0.001(2) 0.0002(9)
S5 0.015(6) 0.017(1) 0.016(1) -0.001(2) -0.003(2) -0.0017(9)
S6 0.007(6) 0.021(1) 0.021(1) -0.003(2) -0.005(2) 0.001(1)
S7 0.003(6) 0.022(1) 0.032(1) 0.003(2) 0.005(2) -0.001(1)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018283
|
1101077.cif | #------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/10/1101077.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1101077
loop_
_publ_author_name
'Matsushita, Yoshitaka'
'Yamaura, Jun-Ichi'
'Ueda, Yutaka'
_publ_section_title
;
Lithium divanadate spinel, LiV~2~O~4~
;
_journal_coeditor_code MG6039
_journal_issue 8
_journal_name_full 'Acta Crystallographica, Section E'
_journal_page_first i137
_journal_page_last i139
_journal_paper_doi 10.1107/S1600536805020155
_journal_volume 61
_journal_year 2005
_chemical_compound_source Synthetic
_chemical_formula_iupac 'Li O4 V2'
_chemical_formula_moiety 'Li O4 V2'
_chemical_formula_sum 'Li O4 V2'
_chemical_formula_weight 172.82
_space_group_IT_number 227
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 m :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 8.2437(2)
_cell_length_b 8.2437(2)
_cell_length_c 8.2437(2)
_cell_measurement_reflns_used 2848
_cell_measurement_temperature 295
_cell_measurement_theta_max 53.17
_cell_measurement_theta_min 9.30
_cell_volume 560.23(2)
_computing_cell_refinement 'SAINT (Bruker, 1997)'
_computing_data_collection 'SMART (Bruker, 1997)'
_computing_data_reduction
'SAINT and? teXsan (Molecular Structure Corporation, 2001)'
_computing_molecular_graphics 'CrystalMaker (Palmer, 2005)'
_computing_publication_material teXsan
_computing_structure_refinement teXsan
_computing_structure_solution 'SIR97 (Altomare <i>et al.</i>, 1999)'
_database_code_amcsd 0010451
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type 'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.050
_diffrn_reflns_limit_h_max 18
_diffrn_reflns_limit_h_min -17
_diffrn_reflns_limit_k_max 18
_diffrn_reflns_limit_k_min -17
_diffrn_reflns_limit_l_max 13
_diffrn_reflns_limit_l_min -18
_diffrn_reflns_number 2848
_diffrn_reflns_theta_full 53.17
_diffrn_reflns_theta_max 53.17
_exptl_absorpt_coefficient_mu 6.469
_exptl_absorpt_correction_T_max 0.937
_exptl_absorpt_correction_T_min 0.878
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour black
_exptl_crystal_density_diffrn 4.098
_exptl_crystal_description octahedron
_exptl_crystal_F_000 648.00
_exptl_crystal_size_max 0.010
_exptl_crystal_size_mid 0.010
_exptl_crystal_size_min 0.010
_refine_diff_density_max 0.94
_refine_diff_density_min -1.11
_refine_ls_extinction_coef 0.0090(10)
_refine_ls_extinction_method
'Zachariasen (1968) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref 0.845
_refine_ls_number_parameters 8
_refine_ls_number_reflns 194
_refine_ls_R_factor_gt 0.0261
_refine_ls_shift/su_max 0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/(\s^2^(Fo^2^) + {0.07[Max(Fo^2^,0) + 2Fc^2^]/3}^2^)'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_ref 0.0762
_reflns_number_gt 183
_reflns_number_total 194
_reflns_threshold_expression I>2\s(I)
_cod_data_source_file mg6039.cif
_cod_original_sg_symbol_H-M 'F d -3 m'
_cod_database_code 1101077
_amcsd_formula_title LiV2O4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y+1/4, -z+1/4'
'-x+3/4, -y+1/4, z+1/2'
'-x+3/4, y, -z+3/4'
'-y, x+1/4, z+1/4'
'y+3/4, x+1/4, -z+1/2'
'y+3/4, -x, z+3/4'
'-y, -x, -z'
'y, z, x'
'-y+3/4, -z+1/4, x+1/2'
'y, -z+1/4, -x+1/4'
'-y+3/4, z, -x+3/4'
'-z, y+1/4, x+1/4'
'-z, -y, -x'
'z+3/4, -y, x+3/4'
'z+3/4, y+1/4, -x+1/2'
'z, x, y'
'-z+1/4, x+1/2, -y+3/4'
'-z+1/4, -x+1/4, y'
'z, -x+3/4, -y+3/4'
'-x, -z, -y'
'-x, z+3/4, y+3/4'
'x+1/4, -z+1/2, y+3/4'
'x+3/4, z+1/4, -y+1/2'
'x, y+1/2, z+1/2'
'x, -y+3/4, -z+3/4'
'-x+3/4, -y+3/4, z+1'
'-x+3/4, y+1/2, -z+5/4'
'-y, x+3/4, z+3/4'
'y+3/4, x+3/4, -z+1'
'y+3/4, -x+1/2, z+5/4'
'-y, -x+1/2, -z+1/2'
'y, z+1/2, x+1/2'
'-y+3/4, -z+3/4, x+1'
'y, -z+3/4, -x+3/4'
'-y+3/4, z+1/2, -x+5/4'
'-z, y+3/4, x+3/4'
'-z, -y+1/2, -x+1/2'
'z+3/4, -y+1/2, x+5/4'
'z+3/4, y+3/4, -x+1'
'z, x+1/2, y+1/2'
'-z+1/4, x+1, -y+5/4'
'-z+1/4, -x+3/4, y+1/2'
'z, -x+5/4, -y+5/4'
'-x, -z+1/2, -y+1/2'
'-x, z+5/4, y+5/4'
'x+1/4, -z+1, y+5/4'
'x+3/4, z+3/4, -y+1'
'x+1/2, y, z+1/2'
'x+1/2, -y+1/4, -z+3/4'
'-x+5/4, -y+1/4, z+1'
'-x+5/4, y, -z+5/4'
'-y+1/2, x+1/4, z+3/4'
'y+5/4, x+1/4, -z+1'
'y+5/4, -x, z+5/4'
'-y+1/2, -x, -z+1/2'
'y+1/2, z, x+1/2'
'-y+5/4, -z+1/4, x+1'
'y+1/2, -z+1/4, -x+3/4'
'-y+5/4, z, -x+5/4'
'-z+1/2, y+1/4, x+3/4'
'-z+1/2, -y, -x+1/2'
'z+5/4, -y, x+5/4'
'z+5/4, y+1/4, -x+1'
'z+1/2, x, y+1/2'
'-z+3/4, x+1/2, -y+5/4'
'-z+3/4, -x+1/4, y+1/2'
'z+1/2, -x+3/4, -y+5/4'
'-x+1/2, -z, -y+1/2'
'-x+1/2, z+3/4, y+5/4'
'x+3/4, -z+1/2, y+5/4'
'x+5/4, z+1/4, -y+1'
'x+1/2, y+1/2, z'
'x+1/2, -y+3/4, -z+1/4'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y+1/2, -z+3/4'
'-y+1/2, x+3/4, z+1/4'
'y+5/4, x+3/4, -z+1/2'
'y+5/4, -x+1/2, z+3/4'
'-y+1/2, -x+1/2, -z'
'y+1/2, z+1/2, x'
'-y+5/4, -z+3/4, x+1/2'
'y+1/2, -z+3/4, -x+1/4'
'-y+5/4, z+1/2, -x+3/4'
'-z+1/2, y+3/4, x+1/4'
'-z+1/2, -y+1/2, -x'
'z+5/4, -y+1/2, x+3/4'
'z+5/4, y+3/4, -x+1/2'
'z+1/2, x+1/2, y'
'-z+3/4, x+1, -y+3/4'
'-z+3/4, -x+3/4, y'
'z+1/2, -x+5/4, -y+3/4'
'-x+1/2, -z+1/2, -y'
'-x+1/2, z+5/4, y+3/4'
'x+3/4, -z+1, y+3/4'
'x+5/4, z+3/4, -y+1/2'
'-x, -y, -z'
'-x, y-1/4, z-1/4'
'x-3/4, y-1/4, -z-1/2'
'x-3/4, -y, z-3/4'
'y, -x-1/4, -z-1/4'
'-y-3/4, -x-1/4, z-1/2'
'-y-3/4, x, -z-3/4'
'y, x, z'
'-y, -z, -x'
'y-3/4, z-1/4, -x-1/2'
'-y, z-1/4, x-1/4'
'y-3/4, -z, x-3/4'
'z, -y-1/4, -x-1/4'
'z, y, x'
'-z-3/4, y, -x-3/4'
'-z-3/4, -y-1/4, x-1/2'
'-z, -x, -y'
'z-1/4, -x-1/2, y-3/4'
'z-1/4, x-1/4, -y'
'-z, x-3/4, y-3/4'
'x, z, y'
'x, -z-3/4, -y-3/4'
'-x-1/4, z-1/2, -y-3/4'
'-x-3/4, -z-1/4, y-1/2'
'-x, -y+1/2, -z+1/2'
'-x, y+1/4, z+1/4'
'x-3/4, y+1/4, -z'
'x-3/4, -y+1/2, z-1/4'
'y, -x+1/4, -z+1/4'
'-y-3/4, -x+1/4, z'
'-y-3/4, x+1/2, -z-1/4'
'y, x+1/2, z+1/2'
'-y, -z+1/2, -x+1/2'
'y-3/4, z+1/4, -x'
'-y, z+1/4, x+1/4'
'y-3/4, -z+1/2, x-1/4'
'z, -y+1/4, -x+1/4'
'z, y+1/2, x+1/2'
'-z-3/4, y+1/2, -x-1/4'
'-z-3/4, -y+1/4, x'
'-z, -x+1/2, -y+1/2'
'z-1/4, -x, y-1/4'
'z-1/4, x+1/4, -y+1/2'
'-z, x-1/4, y-1/4'
'x, z+1/2, y+1/2'
'x, -z-1/4, -y-1/4'
'-x-1/4, z, -y-1/4'
'-x-3/4, -z+1/4, y'
'-x+1/2, -y, -z+1/2'
'-x+1/2, y-1/4, z+1/4'
'x-1/4, y-1/4, -z'
'x-1/4, -y, z-1/4'
'y+1/2, -x-1/4, -z+1/4'
'-y-1/4, -x-1/4, z'
'-y-1/4, x, -z-1/4'
'y+1/2, x, z+1/2'
'-y+1/2, -z, -x+1/2'
'y-1/4, z-1/4, -x'
'-y+1/2, z-1/4, x+1/4'
'y-1/4, -z, x-1/4'
'z+1/2, -y-1/4, -x+1/4'
'z+1/2, y, x+1/2'
'-z-1/4, y, -x-1/4'
'-z-1/4, -y-1/4, x'
'-z+1/2, -x, -y+1/2'
'z+1/4, -x-1/2, y-1/4'
'z+1/4, x-1/4, -y+1/2'
'-z+1/2, x-3/4, y-1/4'
'x+1/2, z, y+1/2'
'x+1/2, -z-3/4, -y-1/4'
'-x+1/4, z-1/2, -y-1/4'
'-x-1/4, -z-1/4, y'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/4, z-1/4'
'x-1/4, y+1/4, -z-1/2'
'x-1/4, -y+1/2, z-3/4'
'y+1/2, -x+1/4, -z-1/4'
'-y-1/4, -x+1/4, z-1/2'
'-y-1/4, x+1/2, -z-3/4'
'y+1/2, x+1/2, z'
'-y+1/2, -z+1/2, -x'
'y-1/4, z+1/4, -x-1/2'
'-y+1/2, z+1/4, x-1/4'
'y-1/4, -z+1/2, x-3/4'
'z+1/2, -y+1/4, -x-1/4'
'z+1/2, y+1/2, x'
'-z-1/4, y+1/2, -x-3/4'
'-z-1/4, -y+1/4, x-1/2'
'-z+1/2, -x+1/2, -y'
'z+1/4, -x, y-3/4'
'z+1/4, x+1/4, -y'
'-z+1/2, x-1/4, y-3/4'
'x+1/2, z+1/2, y'
'x+1/2, -z-1/4, -y-3/4'
'-x+1/4, z, -y-3/4'
'-x-1/4, -z+1/4, y-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
V 0.5000 0.5000 0.5000 0.00625(2) Uani d SP 1.00 V
O 0.26147(9) 0.26147 0.26147 0.00663(3) Uani d SP 1.00 O
Li 0.1250 0.1250 0.1250 0.00740(10) Uani d SP 1.00 Li
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
V 0.00630(10) 0.0063 0.0063 -0.00024(3) -0.0002 -0.0002
O 0.0066(2) 0.0066 0.0066 0.0003(4) -0.0003 -0.0003
Li 0.0074(8) 0.0074 0.0074 0.0000 0.0000 0.0000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
V V 0.300 0.529
'Intl Tables for Crystallography 1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1'
O O 0.011 0.006
'Intl Tables for Crystallography 1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1'
Li Li 0.000 0.000
'Intl Tables for Crystallography 1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
V O V 26 27_554 95.36(4) no
V O V 26 4 95.36(4) no
V O V 27_554 4 95.36(4) no
V O Li 26 . 121.38(3) no
V O Li 27_554 . 121.38(3) no
V O Li 4 . 121.38(3) no
O V O 122_655 26 180.0 no
O V O 27_554 26 84.38(5) no
O V O 27_554 4 84.38(5) no
O V O 26 4 84.38(5) no
O V O 100_666 123_656 84.38(5) no
O V O 122_655 123_656 84.38(5) no
O V O 27_554 123_656 180.0 no
O V V 100_666 2_566 42.32(2) no
O V V 122_655 2_566 86.11(3) no
O V V 27_554 2_566 137.68(2) no
O V V 26 2_566 93.89(3) no
O V V 4 2_566 137.68(2) no
O V V 123_656 2_566 42.32(2) no
O V V 100_666 26 137.68(2) no
O V V 122_655 26 93.89(3) no
O V V 27_554 26 42.32(2) no
O V V 26 26 86.11(3) no
O V V 4 26 42.32(2) no
O V V 123_656 26 137.68(2) no
V V V 2_566 26 180.0 no
O V V 100_666 27_554 137.68(2) no
O V V 122_655 27_554 137.68(2) no
O V V 27_554 27_554 86.11(3) no
O V V 26 27_554 42.32(2) no
O V V 4 27_554 42.32(2) no
O V V 123_656 27_554 93.89(3) no
V V V 2_566 27_554 120.0 no
V V V 26 27_554 60.0 no
O V V 100_666 51_564 42.32(2) no
O V V 122_655 51_564 42.32(2) no
O V V 27_554 51_564 93.89(3) no
O V V 26 51_564 137.68(2) no
O V V 4 51_564 137.68(2) no
O V V 123_656 51_564 86.11(3) no
V V V 2_566 51_564 60.0 no
V V V 26 51_564 120.0 no
V V V 27_554 51_564 180.0 no
O V V 100_666 4 93.89(3) no
O V V 122_655 4 137.68(2) no
O V V 27_554 4 42.32(2) no
O V V 26 4 42.32(2) no
O V V 4 4 86.11(3) no
O V V 123_656 4 137.68(2) no
V V V 2_566 4 120.0 no
V V V 26 4 60.0 no
V V V 27_554 4 60.0 no
V V V 51_564 4 120.0 no
O Li O . 52_454 109.5 no
O Li O 52_454 2 109.5 no
O Li O . 51_454 109.5 no
O Li O 52_454 51_454 109.5 no
O Li O 2 51_454 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
V V 2_566 2.9147(4) y
V V 27_554 2.9147(4) n
V V 26 2.9147(4) n
V V 4 2.9147(4) n
V V 51_564 2.9147(4) n
V O 100_666 1.9709(7) y
V O 122_655 1.9709(7) n
V O 27_554 1.9709(7) n
Li O 2 1.9487(5) y
O V 27_554 1.9709(7) no
O V 4 1.9709(7) no
V O 100_666 1.9709(7) no
V O 122_655 1.9709(7) no
V O 27_554 1.9709(7) no
V O 26 1.9709(7) no
V O 4 1.9709(7) no
V O 123_656 1.9709(7) no
V V 2_566 2.9147(4) no
V V 26 2.9147(4) no
V V 27_554 2.9147(4) no
V V 51_564 2.9147(4) no
V V 4 2.9147(4) no
Li O 52_454 1.9487(5) no
Li O 2 1.9487(5) no
Li O 51_454 1.9487(5) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010451
|
1101078.cif | #------------------------------------------------------------------------------
#$Date: 2017-09-25 00:04:19 +0300 (Mon, 25 Sep 2017) $
#$Revision: 201202 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/10/1101078.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101078
loop_
_publ_author_name
'Manuel G. Basallote'
'Joaqu\'in Dur\'an'
'Mar\'ia J. Fern\'andez-Trujillo'
'M. \'Angeles M\'a\~nez'
'Miguel Quir\'os'
'Juan M. Salas'
_journal_name_full Polyhedron
_journal_page_first 297
_journal_page_last 305
_journal_paper_doi 10.1016/S0277-5387(00)00630-6
_journal_volume 20
_journal_year 2001
_chemical_formula_sum 'C24 H52 Br1.33 N10.67 O18'
_chemical_formula_weight 884.64
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 80.425(9)
_cell_angle_beta 71.135(10)
_cell_angle_gamma 86.857(11)
_cell_formula_units_Z 1
_cell_length_a 8.4812(13)
_cell_length_b 10.5077(12)
_cell_length_c 11.8177(13)
_cell_measurement_temperature 293(2)
_cell_volume 982.7(2)
_diffrn_ambient_temperature 293(2)
_exptl_crystal_density_diffrn 1.495
_cod_database_code 1101078
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.7951(4) 0.8041(3) 0.1400(3) 0.0338(6) Uani 1 1 d . . .
H11 H 0.8176 0.8036 0.0603 0.041 Uiso 1 1 d R . .
H12 H 0.6939 0.8400 0.1676 0.041 Uiso 1 1 d R . .
C2 C 0.7895(5) 0.6655(3) 0.2031(4) 0.0371(8) Uani 1 1 d . . .
H21 H 0.7418 0.6622 0.2901 0.045 Uiso 1 1 d R . .
H22 H 0.9010 0.6295 0.1854 0.045 Uiso 1 1 d R . .
C3 C 0.6828(6) 0.5897(4) 0.1574(4) 0.0425(9) Uani 1 1 d . . .
H31 H 0.5882 0.6420 0.1488 0.051 Uiso 1 1 d R . .
H32 H 0.7473 0.5695 0.0783 0.051 Uiso 1 1 d R . .
N4 N 0.6212(4) 0.4679(3) 0.2422(3) 0.0336(6) Uani 1 1 d . . .
H41 H 0.7082 0.4160 0.2453 0.040 Uiso 1 1 d R . .
H42 H 0.5685 0.4860 0.3170 0.040 Uiso 1 1 d R . .
C5 C 0.5050(5) 0.4017(4) 0.2005(3) 0.0387(8) Uani 1 1 d . . .
H51 H 0.5643 0.3765 0.1224 0.046 Uiso 1 1 d R . .
H52 H 0.4165 0.4606 0.1907 0.046 Uiso 1 1 d R . .
C6 C 0.4296(5) 0.2826(4) 0.2923(3) 0.0356(7) Uani 1 1 d . . .
H61 H 0.5141 0.2163 0.2911 0.043 Uiso 1 1 d R . .
H62 H 0.3869 0.3043 0.3734 0.043 Uiso 1 1 d R . .
N7 N 0.2925(4) 0.2350(3) 0.2584(3) 0.0346(6) Uani 1 1 d . . .
H71 H 0.3320 0.2260 0.1797 0.042 Uiso 1 1 d R . .
H72 H 0.2117 0.2952 0.2662 0.042 Uiso 1 1 d R . .
C8 C 0.2178(6) 0.1086(4) 0.3301(3) 0.0418(9) Uani 1 1 d . . .
H81 H 0.2938 0.0390 0.3040 0.050 Uiso 1 1 d R . .
H82 H 0.1158 0.0951 0.3133 0.050 Uiso 1 1 d R . .
C9 C 0.1774(5) 0.1042(3) 0.4638(3) 0.0326(7) Uani 1 1 d . . .
C10 C 0.2668(5) 0.0306(4) 0.5279(4) 0.0408(8) Uani 1 1 d . . .
H101 H 0.3534 -0.0201 0.4876 0.049 Uiso 1 1 d R . .
C11 C 0.2337(5) 0.0305(4) 0.6508(4) 0.0396(8) Uani 1 1 d . . .
H111 H 0.2948 -0.0224 0.6926 0.048 Uiso 1 1 d R . .
C12 C 0.1085(4) 0.1094(3) 0.7105(3) 0.0297(7) Uani 1 1 d . . .
C13 C 0.0121(5) 0.1835(4) 0.6483(4) 0.0383(8) Uani 1 1 d . . .
H131 H -0.0722 0.2366 0.6875 0.046 Uiso 1 1 d R . .
C14 C 0.0455(5) 0.1794(4) 0.5251(4) 0.0363(8) Uani 1 1 d . . .
H141 H -0.0206 0.2260 0.4834 0.044 Uiso 1 1 d R . .
C15 C 0.0785(5) 0.1145(4) 0.8426(3) 0.0381(8) Uani 1 1 d . . .
H151 H -0.0318 0.1490 0.8777 0.046 Uiso 1 1 d R . .
H152 H 0.0829 0.0276 0.8849 0.046 Uiso 1 1 d R . .
N1N N 0.5920(5) 0.1335(4) 0.0127(3) 0.0453(8) Uani 1 1 d . . .
O1N O 0.4728(4) 0.2087(3) 0.0141(3) 0.0542(8) Uani 1 1 d . . .
O2N O 0.6223(6) 0.0939(5) 0.1076(4) 0.0785(12) Uani 1 1 d . . .
O3N O 0.6787(5) 0.0957(5) -0.0830(4) 0.0781(13) Uani 1 1 d . . .
N2N N 0.9581(4) 0.2830(3) 0.1312(3) 0.0355(7) Uani 1 1 d . . .
O4N O 0.8818(5) 0.2975(4) 0.2387(3) 0.0635(10) Uani 1 1 d . . .
O5N O 1.0838(5) 0.2121(4) 0.1065(3) 0.0599(10) Uani 1 1 d . . .
O6N O 0.9062(5) 0.3346(4) 0.0494(3) 0.0741(12) Uani 1 1 d . . .
Br Br 0.30619(16) 0.56868(9) 0.47702(7) 0.0605(3) Uani 0.67 1 d P A 1
N3N N 0.321(3) 0.597(2) 0.4827(10) 0.070 Uiso 0.33 1 d PD B 2
O7N O 0.3773(17) 0.6842(12) 0.5171(12) 0.076(3) Uiso 0.33 1 d PD B 2
O8N O 0.3368(15) 0.5962(11) 0.3748(10) 0.063(3) Uiso 0.33 1 d PD B 2
O9N O 0.2225(18) 0.5163(13) 0.5565(13) 0.082(4) Uiso 0.33 1 d PD B 2
O1W O 0.4598(5) 0.8425(4) 0.2700(4) 0.0601(9) Uani 1 1 d D . .
H11W H 0.405(7) 0.783(4) 0.326(3) 0.072 Uiso 1 1 d D . .
H12W H 0.428(7) 0.834(5) 0.209(3) 0.072 Uiso 1 1 d D . .
O2W O 0.1010(5) 0.4656(4) 0.3087(5) 0.0717(11) Uani 1 1 d D . .
H21W H -0.005(2) 0.458(6) 0.346(5) 0.086 Uiso 1 1 d D . .
H22W H 0.131(7) 0.521(5) 0.345(5) 0.086 Uiso 1 1 d D . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.0377(16) 0.0360(14) 0.0290(14) -0.0023(11) -0.0131(12) -0.0049(12)
C2 0.043(2) 0.0309(16) 0.0386(18) -0.0027(14) -0.0156(16) -0.0052(14)
C3 0.052(2) 0.043(2) 0.0343(18) -0.0019(15) -0.0159(17) -0.0175(17)
N4 0.0380(16) 0.0308(14) 0.0355(15) -0.0077(11) -0.0151(13) -0.0012(11)
C5 0.041(2) 0.045(2) 0.0310(17) -0.0036(14) -0.0120(15) -0.0119(16)
C6 0.0371(19) 0.0382(17) 0.0352(17) -0.0016(14) -0.0177(15) -0.0062(14)
N7 0.0406(17) 0.0366(15) 0.0299(14) -0.0029(11) -0.0156(13) -0.0074(12)
C8 0.058(3) 0.0409(19) 0.0315(17) -0.0063(15) -0.0182(17) -0.0167(17)
C9 0.0384(18) 0.0314(16) 0.0308(16) -0.0004(12) -0.0157(14) -0.0085(13)
C10 0.042(2) 0.050(2) 0.0343(18) -0.0114(16) -0.0165(16) 0.0010(17)
C11 0.047(2) 0.0415(19) 0.0382(19) -0.0072(15) -0.0246(17) 0.0028(16)
C12 0.0336(17) 0.0251(14) 0.0310(15) -0.0045(12) -0.0100(13) -0.0065(12)
C13 0.0334(18) 0.0420(19) 0.0380(18) -0.0063(15) -0.0086(15) -0.0050(15)
C14 0.0368(19) 0.0354(17) 0.0392(18) -0.0066(14) -0.0156(15) 0.0039(14)
C15 0.039(2) 0.044(2) 0.0299(16) -0.0043(14) -0.0075(14) -0.0139(15)
N1N 0.0393(18) 0.053(2) 0.0461(19) -0.0129(15) -0.0143(15) 0.0015(15)
O1N 0.058(2) 0.0632(19) 0.0438(16) -0.0141(14) -0.0209(15) 0.0224(16)
O2N 0.090(3) 0.096(3) 0.064(2) -0.017(2) -0.046(2) 0.030(2)
O3N 0.046(2) 0.135(4) 0.058(2) -0.044(2) -0.0098(17) 0.010(2)
N2N 0.0342(16) 0.0434(16) 0.0309(14) -0.0123(12) -0.0107(12) 0.0043(12)
O4N 0.069(2) 0.085(3) 0.0362(16) -0.0178(16) -0.0152(16) 0.0174(19)
O5N 0.057(2) 0.086(2) 0.0417(16) -0.0198(16) -0.0233(15) 0.0327(18)
O6N 0.076(3) 0.095(3) 0.051(2) -0.0110(19) -0.0270(19) 0.044(2)
Br 0.0610(6) 0.0678(6) 0.0419(4) -0.0104(3) -0.0028(3) 0.0131(4)
O1W 0.059(2) 0.060(2) 0.064(2) -0.0209(17) -0.0211(18) 0.0096(16)
O2W 0.062(2) 0.054(2) 0.099(3) -0.008(2) -0.030(2) 0.0129(18)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C15 1.491(5) 2_666 ?
N1 C2 1.517(5) . ?
C2 C3 1.511(6) . ?
C3 N4 1.491(5) . ?
N4 C5 1.484(5) . ?
C5 C6 1.530(5) . ?
C6 N7 1.482(5) . ?
N7 C8 1.501(5) . ?
C8 C9 1.497(5) . ?
C9 C10 1.364(5) . ?
C9 C14 1.403(5) . ?
C10 C11 1.387(5) . ?
C11 C12 1.387(5) . ?
C12 C13 1.395(5) . ?
C12 C15 1.508(5) . ?
C13 C14 1.398(5) . ?
C15 N1 1.491(5) 2_666 ?
N1N O2N 1.232(5) . ?
N1N O1N 1.246(5) . ?
N1N O3N 1.248(5) . ?
N2N O6N 1.223(5) . ?
N2N O5N 1.249(4) . ?
N2N O4N 1.256(4) . ?
N3N O7N 1.239(2) . ?
N3N O9N 1.240(2) . ?
N3N O8N 1.240(2) . ?
|
1101079.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101079.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101079
loop_
_publ_author_name
'Kruger, Hannes'
'Kahlenberg, Volker'
'Kaindl, R.'
_publ_section_title
;
Structural studies on Na6Si8O19 - a monophyllosilicate with a
new type of layered silicate anion
;
_journal_name_full 'Solid State Sciences'
_journal_page_first 1390
_journal_page_last 1396
_journal_paper_doi 10.1016/j.solidstatesciences.2005.08.002
_journal_volume 7
_journal_year 2005
_chemical_formula_sum 'Na6 O19 Si8'
_chemical_formula_weight 666.66
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90.00
_cell_angle_beta 90.140(10)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 4.9038(5)
_cell_length_b 23.481(3)
_cell_length_c 15.392(2)
_cell_measurement_temperature 293(2)
_cell_volume 1772.3(4)
_diffrn_ambient_temperature 293(2)
_diffrn_source_current 40
_diffrn_source_power 2.00
_diffrn_source_voltage 50
_exptl_crystal_density_diffrn 2.498
_refine_diff_density_rms 0.125
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 1101079
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.2017(4) 0.19407(7) -0.36169(12) 0.0158(4) Uani 1 1 d . . .
Si2 Si 0.8047(4) 0.13559(8) -0.08868(12) 0.0161(4) Uani 1 1 d . . .
Si3 Si -0.2091(4) -0.00669(7) -0.35632(12) 0.0155(4) Uani 1 1 d . . .
Si4 Si -0.8027(4) -0.15861(7) -0.32271(12) 0.0156(4) Uani 1 1 d . . .
Si5 Si -0.6996(4) 0.06614(7) -0.32601(12) 0.0154(4) Uani 1 1 d . . .
Si6 Si 0.3025(4) 0.06179(7) -0.12038(12) 0.0153(4) Uani 1 1 d . . .
Si7 Si 0.7039(4) 0.21609(7) -0.24782(12) 0.0154(4) Uani 1 1 d . . .
Si8 Si -0.3025(4) -0.10513(7) -0.23390(12) 0.0158(4) Uani 1 1 d . . .
Na1 Na -0.2649(6) -0.13877(12) -0.45721(18) 0.0237(6) Uani 1 1 d . . .
Na2 Na 0.2641(6) 0.18015(11) 0.03201(18) 0.0227(6) Uani 1 1 d . . .
Na3 Na 0.2376(6) -0.09973(12) -0.10507(18) 0.0244(6) Uani 1 1 d . . .
Na4 Na -0.7403(6) -0.05027(12) -0.47259(18) 0.0239(6) Uani 1 1 d . . .
Na5 Na 0.7396(6) 0.27056(12) 0.00744(19) 0.0257(6) Uani 1 1 d . . .
Na6 Na 0.7655(6) -0.01678(11) -0.07289(19) 0.0235(6) Uani 1 1 d . . .
O1 O -0.3903(10) 0.0523(2) -0.3552(3) 0.0213(10) Uani 1 1 d . . .
O2 O 0.8905(9) 0.2114(2) -0.3339(3) 0.0206(10) Uani 1 1 d . . .
O3 O -0.8926(10) 0.0145(2) -0.3598(3) 0.0218(10) Uani 1 1 d . . .
O4 O -0.2666(10) -0.0421(2) -0.4412(3) 0.0221(10) Uani 1 1 d . . .
O5 O -0.7288(11) 0.0710(2) -0.2238(3) 0.0253(11) Uani 1 1 d . . .
O6 O 0.2126(10) 0.1246(2) -0.3727(3) 0.0215(10) Uani 1 1 d . . .
O7 O 0.2714(10) 0.2782(2) 0.0476(3) 0.0201(10) Uani 1 1 d . . .
O8 O 0.1160(9) 0.1120(2) -0.0762(3) 0.0193(10) Uani 1 1 d . . .
O9 O -1.1192(10) -0.1455(2) -0.2979(3) 0.0220(11) Uani 1 1 d . . .
O10 O 0.3921(10) 0.2117(2) -0.2798(3) 0.0235(11) Uani 1 1 d . . .
O11 O -0.2612(10) -0.0392(2) -0.2650(3) 0.0230(11) Uani 1 1 d . . .
O12 O -0.6216(10) -0.1220(2) -0.2528(3) 0.0243(11) Uani 1 1 d . . .
O13 O -0.2426(10) -0.1091(2) -0.1328(3) 0.0211(10) Uani 1 1 d . . .
O14 O 0.6170(9) 0.0774(2) -0.0933(3) 0.0206(10) Uani 1 1 d . . .
O15 O 0.7363(10) 0.1738(2) -0.0072(3) 0.0208(10) Uani 1 1 d . . .
O16 O -0.7489(10) -0.14524(19) -0.4213(3) 0.0201(10) Uani 1 1 d . . .
O17 O 0.2387(10) 0.00032(19) -0.0838(3) 0.0210(10) Uani 1 1 d . . .
O18 O 0.7768(11) 0.1650(2) -0.1833(3) 0.0260(11) Uani 1 1 d . . .
O19 O -0.7496(11) -0.2257(2) -0.3032(3) 0.0280(12) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Si1 0.0146(8) 0.0115(8) 0.0215(9) 0.0012(7) -0.0002(7) 0.0005(7)
Si2 0.0157(8) 0.0119(8) 0.0206(9) -0.0002(7) -0.0005(7) 0.0012(7)
Si3 0.0144(8) 0.0101(8) 0.0220(9) 0.0012(7) 0.0000(7) 0.0009(7)
Si4 0.0158(8) 0.0097(8) 0.0214(9) 0.0003(7) 0.0000(7) 0.0002(7)
Si5 0.0153(8) 0.0102(8) 0.0206(9) 0.0013(7) 0.0008(7) 0.0007(7)
Si6 0.0149(8) 0.0107(8) 0.0203(9) -0.0004(7) -0.0007(7) -0.0008(7)
Si7 0.0143(8) 0.0104(8) 0.0215(9) -0.0008(7) -0.0004(7) 0.0007(7)
Si8 0.0150(8) 0.0131(8) 0.0192(8) -0.0008(7) 0.0001(7) -0.0001(7)
Na1 0.0235(14) 0.0197(13) 0.0278(15) -0.0024(11) -0.0018(12) 0.0009(12)
Na2 0.0240(14) 0.0138(13) 0.0304(14) -0.0001(11) -0.0032(12) 0.0001(11)
Na3 0.0222(13) 0.0200(14) 0.0311(15) 0.0004(12) 0.0004(12) 0.0009(11)
Na4 0.0238(14) 0.0197(14) 0.0282(14) 0.0024(11) -0.0013(12) 0.0002(12)
Na5 0.0262(14) 0.0153(13) 0.0357(16) -0.0007(12) 0.0017(13) -0.0013(12)
Na6 0.0204(13) 0.0148(13) 0.0352(16) -0.0014(11) -0.0022(13) 0.0012(11)
O1 0.017(2) 0.016(2) 0.031(3) 0.002(2) 0.001(2) -0.0005(19)
O2 0.015(2) 0.024(2) 0.023(2) 0.003(2) -0.0007(19) -0.001(2)
O3 0.016(2) 0.017(2) 0.032(3) 0.000(2) 0.000(2) -0.0005(19)
O4 0.022(2) 0.018(2) 0.026(2) -0.004(2) 0.003(2) -0.003(2)
O5 0.030(3) 0.024(3) 0.022(2) -0.002(2) 0.002(2) -0.001(2)
O6 0.025(2) 0.013(2) 0.026(2) 0.0030(19) -0.003(2) 0.0020(19)
O7 0.022(2) 0.016(2) 0.022(2) -0.0005(19) 0.004(2) 0.0005(19)
O8 0.016(2) 0.016(2) 0.026(2) -0.0048(19) 0.001(2) -0.0004(19)
O9 0.018(2) 0.016(2) 0.031(3) -0.0040(19) -0.001(2) -0.0020(19)
O10 0.017(2) 0.028(3) 0.025(2) -0.006(2) 0.000(2) -0.002(2)
O11 0.023(3) 0.019(2) 0.027(3) 0.003(2) 0.003(2) 0.000(2)
O12 0.016(2) 0.033(3) 0.024(2) -0.007(2) 0.001(2) -0.002(2)
O13 0.021(2) 0.016(2) 0.026(2) -0.0011(19) -0.002(2) -0.001(2)
O14 0.017(2) 0.015(2) 0.030(3) 0.0006(19) -0.002(2) 0.0004(19)
O15 0.022(2) 0.016(2) 0.025(2) -0.0030(19) 0.003(2) 0.0033(19)
O16 0.023(2) 0.011(2) 0.026(2) -0.0022(18) 0.000(2) 0.0043(19)
O17 0.021(2) 0.012(2) 0.030(3) 0.0001(19) -0.002(2) -0.0031(19)
O18 0.028(3) 0.023(3) 0.027(3) 0.004(2) -0.001(2) 0.002(2)
O19 0.028(3) 0.021(3) 0.035(3) 0.006(2) -0.001(2) 0.002(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O7 1.579(5) 4_565 ?
Si1 O10 1.621(5) . ?
Si1 O2 1.637(5) 1_455 ?
Si1 O6 1.641(5) . ?
Si1 Na1 3.091(3) 3_554 ?
Si1 Na5 3.140(3) 4_465 ?
Si1 Na2 3.390(3) 4_565 ?
Si1 Na5 3.425(4) 4_565 ?
Si2 O15 1.579(5) . ?
Si2 O18 1.616(5) . ?
Si2 O8 1.635(5) 1_655 ?
Si2 O14 1.648(5) . ?
Si2 Na2 3.098(3) 1_655 ?
Si2 Na3 3.106(3) 3_655 ?
Si2 Na2 3.406(4) . ?
Si2 Na5 3.512(3) . ?
Si3 O4 1.573(5) . ?
Si3 O11 1.621(5) . ?
Si3 O3 1.630(5) 1_655 ?
Si3 O1 1.646(5) . ?
Si3 Na4 2.963(3) 3_454 ?
Si3 Na4 3.091(4) 1_655 ?
Si3 Na4 3.319(3) . ?
Si3 Na1 3.479(3) . ?
Si4 O16 1.573(5) . ?
Si4 O19 1.625(5) . ?
Si4 O9 1.629(5) . ?
Si4 O12 1.638(5) . ?
Si4 Na1 3.101(3) 1_455 ?
Si4 Na5 3.309(3) 2_544 ?
Si4 Na1 3.389(4) . ?
Si4 Na4 3.448(3) . ?
Si5 O5 1.584(5) . ?
Si5 O6 1.608(5) 1_455 ?
Si5 O1 1.616(5) . ?
Si5 O3 1.623(5) . ?
Si6 O17 1.581(5) . ?
Si6 O5 1.614(5) 1_655 ?
Si6 O14 1.638(5) . ?
Si6 O8 1.640(5) . ?
Si6 Na6 3.014(3) . ?
Si6 Na6 3.175(3) 3_655 ?
Si6 Na6 3.299(3) 1_455 ?
Si7 O19 1.591(5) 2_554 ?
Si7 O18 1.598(5) . ?
Si7 O10 1.608(5) . ?
Si7 O2 1.616(5) . ?
Si8 O13 1.585(5) . ?
Si8 O11 1.632(5) . ?
Si8 O9 1.637(5) 1_655 ?
Si8 O12 1.639(5) . ?
Si8 Na3 3.009(4) 1_455 ?
Si8 Na6 3.248(3) 1_455 ?
Si8 Na3 3.307(3) . ?
Na1 O4 2.284(6) . ?
Na1 O7 2.395(5) 2_544 ?
Na1 O16 2.443(6) . ?
Na1 O9 2.558(5) 1_655 ?
Na1 O16 2.593(5) 1_655 ?
Na1 O6 2.651(6) 3_554 ?
Na1 Si1 3.091(3) 3_554 ?
Na1 Si4 3.101(3) 1_655 ?
Na1 Na4 3.132(4) . ?
Na1 Na5 3.247(4) 2_544 ?
Na1 Na4 3.316(4) 1_655 ?
Na2 O13 2.282(6) 3 ?
Na2 O7 2.315(5) . ?
Na2 O15 2.400(6) . ?
Na2 O8 2.420(5) . ?
Na2 O15 2.660(5) 1_455 ?
Na2 Si2 3.098(3) 1_455 ?
Na2 Na5 3.177(4) . ?
Na2 Na3 3.285(4) 3_655 ?
Na2 Na3 3.301(4) 3 ?
Na2 Na5 3.355(4) 1_455 ?
Na2 Si1 3.390(3) 4_566 ?
Na3 O17 2.372(5) . ?
Na3 O13 2.402(5) . ?
Na3 O12 2.434(6) 1_655 ?
Na3 O15 2.456(6) 3_655 ?
Na3 O13 2.595(6) 1_655 ?
Na3 Si8 3.009(4) 1_655 ?
Na3 Na6 3.067(4) 1_455 ?
Na3 Si2 3.106(3) 3_655 ?
Na3 Na6 3.276(4) . ?
Na3 Na2 3.285(4) 3_655 ?
Na3 Na2 3.301(4) 3 ?
Na4 O16 2.366(5) . ?
Na4 O4 2.379(5) . ?
Na4 O3 2.427(6) . ?
Na4 O4 2.542(6) 3_454 ?
Na4 O4 2.634(6) 1_455 ?
Na4 O1 2.728(6) 3_454 ?
Na4 Si3 2.963(3) 3_454 ?
Na4 Si3 3.091(4) 1_455 ?
Na4 Na1 3.316(4) 1_455 ?
Na4 Na4 3.442(6) 3_454 ?
Na5 O15 2.283(5) . ?
Na5 O16 2.381(5) 2_554 ?
Na5 O7 2.386(6) . ?
Na5 O2 2.584(5) 4_566 ?
Na5 O7 2.685(5) 1_655 ?
Na5 Si1 3.140(3) 4_666 ?
Na5 Na1 3.247(4) 2_554 ?
Na5 Si4 3.309(3) 2_554 ?
Na5 Na2 3.355(4) 1_655 ?
Na5 Si1 3.425(4) 4_566 ?
Na5 Na1 3.432(4) 2_654 ?
Na6 O14 2.350(5) . ?
Na6 O13 2.355(5) 1_655 ?
Na6 O17 2.361(6) 1_655 ?
Na6 O17 2.442(6) 3_655 ?
Na6 O17 2.619(6) . ?
Na6 O11 3.005(6) 1_655 ?
Na6 Na3 3.067(4) 1_655 ?
Na6 Si6 3.175(3) 3_655 ?
Na6 Si8 3.248(3) 1_655 ?
Na6 Si6 3.299(3) 1_655 ?
O1 Na4 2.728(6) 3_454 ?
O2 Si1 1.637(5) 1_655 ?
O2 Na5 2.584(5) 4_565 ?
O3 Si3 1.630(5) 1_455 ?
O4 Na4 2.542(6) 3_454 ?
O4 Na4 2.634(6) 1_655 ?
O5 Si6 1.614(5) 1_455 ?
O6 Si5 1.608(5) 1_655 ?
O6 Na1 2.651(6) 3_554 ?
O7 Si1 1.579(5) 4_566 ?
O7 Na1 2.395(5) 2_554 ?
O7 Na5 2.685(5) 1_455 ?
O8 Si2 1.635(5) 1_455 ?
O9 Si8 1.637(5) 1_455 ?
O9 Na1 2.558(5) 1_455 ?
O11 Na6 3.005(6) 1_455 ?
O12 Na3 2.434(6) 1_455 ?
O13 Na2 2.282(6) 3 ?
O13 Na6 2.355(5) 1_455 ?
O13 Na3 2.595(6) 1_455 ?
O15 Na3 2.456(6) 3_655 ?
O15 Na2 2.660(5) 1_655 ?
O16 Na5 2.381(5) 2_544 ?
O16 Na1 2.593(5) 1_455 ?
O17 Na6 2.361(6) 1_455 ?
O17 Na6 2.442(6) 3_655 ?
O19 Si7 1.591(5) 2_544 ?
|
1101080.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101080.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101080
_publ_section_title
;
Caesium Molybdosilicophosphate
;
_chemical_formula_sum 'Cs Mo3 O25 P5.8 Si2'
_chemical_name_common 'Caesium Molybdosilicophosphate'
_symmetry_cell_setting trigonal
_symmetry_space_group_name_H-M 'P -3 1 c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 8.272(4)
_cell_length_b 8.271986
_cell_length_c 17.581(2)
_cod_original_formula_sum 'Cs1 Mo3 O25 P5.8 Si2'
_cod_database_code 1101080
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
Mo1 Mo6+ 1. 0.3333 -.3333 0.02137 0.0
Mo2 Mo6+ 1. -.3333 0.3333 0.25 0.0
Cs1 Cs1+ 1. 0.3333 -.3333 0.25 0.0
P1 P 0.967 0.37931 0.32974 0.11024 0.0
Si1 Si4+ 1. 0 0 0.09030 0.0
O1 O2- 1. 0.11095 -.41158 0.09285 0.0
O2 O2- 1. -.19291 0.24313 0.45308 0.0
O3 O2- 1. 0.46617 0.33466 0.18691 0.0
O4 O2- 1. 0 0 0 0.0
O5 O2- 1. 0.03544 -.16229 0.12292 0.0
|
1101081.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101081.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101081
_publ_section_title
;
A1803_4
;
_chemical_formula_sum 'N Ti'
_chemical_name_common Phase_x
_symmetry_cell_setting cubic
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_formula_units_Z 1
_cell_length_a 4.241
_cell_length_b 4.241
_cell_length_c 4.241
_refine_ls_d_res_high 5000
_refine_ls_d_res_low 0
_reflns_d_resolution_high 50
_reflns_d_resolution_low 0.3
_cod_original_formula_sum 'Ti N'
_cod_database_code 1101081
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ti Ti 0 0 0
N N 0.5 0.5 0.5
|
1101082.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101082.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101082
_publ_section_title
;
LaB6 powder 1x1 slits
;
_chemical_formula_sum 'Hf0.4 O3 Pb Ti0.6'
_chemical_name_common 'Lead titanium oxide'
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_H-M 'P 4 m m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_cell_length_a 3.9483006
_cell_length_b 3.9483006
_cell_length_c 3.9128053
_cod_database_code 1101082
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
Pb1 Pb2+ 0.76 0. 0. 0. 0.2
Ca1 Ca2+ 0.24 0 0 0 0.3
Ti1 Ti4+ 1 0.5 0.5 0.499 0.3
O1 O2- 1. 0.5 0.5 0.095 0.5
O2 O2- 1. 0.5 0. 0.615 0.5
|
1101083.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101083.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101083
loop_
_publ_author_name
'Sawsan Salameh'
'Mohammad Abul-Haj'
'Miguel Quir\'os'
'Juan M. Salas'
_journal_name_full 'European Journal of Inorganic Chemistry'
_journal_page_first 2779
_journal_page_last 2782
_journal_year 2005
_chemical_formula_sum 'C40 H72 N40 Ni9 O42'
_chemical_formula_weight 2313.77
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 65.9660(10)
_cell_angle_beta 83.2870(10)
_cell_angle_gamma 86.0430(10)
_cell_formula_units_Z 2
_cell_length_a 11.0481(5)
_cell_length_b 18.2700(8)
_cell_length_c 21.3860(9)
_cell_measurement_temperature 100(2)
_cell_volume 3914.4(3)
_diffrn_ambient_temperature 100(2)
_exptl_crystal_density_diffrn 1.963
_cod_duplicate_entry 1101052
_cod_database_code 1101083
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1A Ni 0.0000 0.5000 0.5000 0.0190(2) Uani 1 2 d S . .
Ni2A Ni 0.03973(7) 0.68484(5) 0.34406(4) 0.01947(18) Uani 1 1 d . . .
Ni3A Ni 0.09435(9) 0.85454(5) 0.30989(4) 0.0289(2) Uani 1 1 d . . .
Ni4A Ni -0.11395(8) 0.79637(5) 0.23763(4) 0.0287(2) Uani 1 1 d . . .
Ni5A Ni 0.19509(9) 0.74489(5) 0.20671(4) 0.0319(2) Uani 1 1 d . . .
O1 O -0.0549(4) 0.7904(3) 0.3248(2) 0.0255(10) Uani 1 1 d . . .
H1 H -0.1189 0.7915 0.3616 0.031 Uiso 1 1 d R . .
O2 O 0.1828(4) 0.7604(3) 0.2964(2) 0.0265(10) Uani 1 1 d . . .
H2 H 0.2583 0.7428 0.3208 0.032 Uiso 1 1 d R . .
O3 O 0.0213(4) 0.7119(3) 0.2412(2) 0.0285(10) Uani 1 1 d . . .
H3 H -0.0043 0.6662 0.2320 0.034 Uiso 1 1 d R . .
N1M N -0.0021(7) 0.9561(4) 0.3052(4) 0.0483(19) Uani 1 1 d . . .
N2M N 0.2563(8) 0.9147(5) 0.2838(5) 0.071(3) Uani 1 1 d . . .
O1M O -0.1604(6) 0.8119(4) 0.1409(3) 0.0526(16) Uani 1 1 d . . .
O2M O -0.2477(6) 0.8827(3) 0.2342(3) 0.0499(15) Uani 1 1 d . . .
O3M O 0.3666(6) 0.7911(4) 0.1695(4) 0.079(3) Uani 1 1 d . . .
O4M O 0.1890(8) 0.7246(5) 0.1180(3) 0.087(3) Uani 1 1 d . . .
N1A N 0.0645(5) 0.6777(3) 0.4392(3) 0.0215(11) Uani 1 1 d . . .
N2A N 0.0495(5) 0.6091(3) 0.4985(2) 0.0204(10) Uani 1 1 d . . .
C3A C 0.0700(6) 0.6249(4) 0.5502(3) 0.0238(13) Uani 1 1 d . . .
H3A H 0.0671 0.5875 0.5968 0.029 Uiso 1 1 d R . .
N4A N 0.0962(5) 0.7039(3) 0.5265(3) 0.0235(11) Uani 1 1 d . . .
C5A C 0.1200(7) 0.7530(4) 0.5593(4) 0.0304(15) Uani 1 1 d . . .
H5A H 0.1194 0.7330 0.6079 0.037 Uiso 1 1 d R . .
C6A C 0.1432(6) 0.8294(4) 0.5191(4) 0.0300(15) Uani 1 1 d . . .
H6A H 0.1592 0.8645 0.5398 0.036 Uiso 1 1 d R . .
C7A C 0.1448(7) 0.8607(4) 0.4454(4) 0.0312(15) Uani 1 1 d . . .
O7A O 0.1722(6) 0.9324(3) 0.4087(3) 0.0420(13) Uani 1 1 d . . .
N8A N 0.1154(5) 0.8118(3) 0.4147(3) 0.0251(11) Uani 1 1 d . . .
C8AA C 0.0927(6) 0.7353(4) 0.4566(3) 0.0217(12) Uani 1 1 d . . .
N1B N -0.1181(5) 0.6246(3) 0.3767(3) 0.0213(11) Uani 1 1 d . . .
N2B N -0.1364(5) 0.5553(3) 0.4353(3) 0.0213(11) Uani 1 1 d . . .
C3B C -0.2463(6) 0.5328(4) 0.4403(3) 0.0290(14) Uani 1 1 d . . .
H3B H -0.2812 0.4862 0.4760 0.035 Uiso 1 1 d R . .
N4B N -0.3044(5) 0.5861(4) 0.3862(3) 0.0285(12) Uani 1 1 d . . .
C5B C -0.4221(7) 0.5915(5) 0.3675(5) 0.0425(19) Uani 1 1 d . . .
H5B H -0.4822 0.5538 0.3949 0.051 Uiso 1 1 d R . .
C6B C -0.4463(7) 0.6515(5) 0.3099(4) 0.0424(19) Uani 1 1 d . . .
H6B H -0.5267 0.6578 0.2965 0.051 Uiso 1 1 d R . .
C7B C -0.3538(7) 0.7085(5) 0.2657(4) 0.0368(17) Uani 1 1 d . . .
O7B O -0.3772(5) 0.7595(4) 0.2075(3) 0.0497(15) Uani 1 1 d . . .
N8B N -0.2426(5) 0.7056(3) 0.2883(3) 0.0285(12) Uani 1 1 d . . .
C8AB C -0.2214(6) 0.6430(4) 0.3473(3) 0.0234(13) Uani 1 1 d . . .
N1C N 0.1402(5) 0.5841(3) 0.3568(3) 0.0227(11) Uani 1 1 d . . .
N2C N 0.1275(5) 0.5139(3) 0.4158(3) 0.0227(11) Uani 1 1 d . . .
C3C C 0.2097(6) 0.4620(4) 0.4102(3) 0.0255(13) Uani 1 1 d . . .
H3C H 0.2203 0.4089 0.4436 0.031 Uiso 1 1 d R . .
N4C N 0.2789(5) 0.4960(3) 0.3488(3) 0.0220(11) Uani 1 1 d . . .
C5C C 0.3770(6) 0.4676(4) 0.3172(4) 0.0279(14) Uani 1 1 d . . .
H5C H 0.4107 0.4151 0.3388 0.034 Uiso 1 1 d R . .
C6C C 0.4210(6) 0.5177(4) 0.2552(4) 0.0309(15) Uani 1 1 d . . .
H6C H 0.4882 0.5004 0.2322 0.037 Uiso 1 1 d R . .
C7C C 0.3706(6) 0.5984(4) 0.2211(4) 0.0316(15) Uani 1 1 d . . .
O7C O 0.4169(6) 0.6424(4) 0.1632(3) 0.0540(17) Uani 1 1 d . . .
N8C N 0.2755(5) 0.6244(3) 0.2541(3) 0.0241(11) Uani 1 1 d . . .
C8AC C 0.2325(6) 0.5721(4) 0.3168(3) 0.0205(12) Uani 1 1 d . . .
N1D N 0.0219(8) 0.8869(4) 0.1860(4) 0.062(2) Uani 1 1 d . . .
N2D N 0.1278(6) 0.8625(4) 0.1577(3) 0.0401(15) Uani 1 1 d . . .
C3D C 0.1613(8) 0.9202(5) 0.0996(4) 0.0415(19) Uani 1 1 d . . .
H3D H 0.2298 0.9183 0.0690 0.050 Uiso 1 1 d R . .
N4D N 0.0824(6) 0.9846(4) 0.0892(3) 0.0357(14) Uani 1 1 d . . .
C5D C 0.0721(9) 1.0584(5) 0.0361(4) 0.047(2) Uani 1 1 d . . .
H5D H 0.1299 1.0746 -0.0033 0.057 Uiso 1 1 d R . .
C6D C -0.0205(9) 1.1067(5) 0.0409(4) 0.052(2) Uani 1 1 d . . .
H6D H -0.0257 1.1590 0.0056 0.062 Uiso 1 1 d R . .
C7D C -0.1130(10) 1.0814(5) 0.0990(5) 0.061(3) Uani 1 1 d . . .
O7D O -0.2026(8) 1.1255(4) 0.1033(4) 0.087(3) Uani 1 1 d . . .
N8D N -0.1009(9) 1.0074(5) 0.1508(4) 0.072(3) Uani 1 1 d . . .
C8AD C -0.0027(9) 0.9618(5) 0.1436(4) 0.053(2) Uani 1 1 d . . .
Ni1B Ni 0.5000 0.5000 0.0000 0.0172(2) Uani 1 2 d S . .
Ni2B Ni 0.47250(7) 0.31102(5) 0.15147(4) 0.01922(18) Uani 1 1 d . . .
Ni3B Ni 0.63537(8) 0.20220(5) 0.25321(4) 0.0298(2) Uani 1 1 d . . .
Ni4B Ni 0.43198(9) 0.14026(5) 0.17978(5) 0.0338(2) Uani 1 1 d . . .
Ni5B Ni 0.31123(8) 0.23975(6) 0.28574(4) 0.0327(2) Uani 1 1 d . . .
O4 O 0.5756(4) 0.2092(3) 0.1665(2) 0.0284(10) Uani 1 1 d . . .
H4 H 0.6396 0.2121 0.1285 0.034 Uiso 1 1 d R . .
O5 O 0.4885(4) 0.2755(3) 0.2552(2) 0.0267(10) Uani 1 1 d . . .
H5 H 0.5079 0.3206 0.2672 0.032 Uiso 1 1 d R . .
O6 O 0.3325(4) 0.2324(3) 0.1927(2) 0.0275(10) Uani 1 1 d . . .
H6 H 0.2584 0.2490 0.1670 0.033 Uiso 1 1 d R . .
N3M N 0.7644(6) 0.1153(4) 0.2518(4) 0.0423(16) Uani 1 1 d . . .
N4M N 0.6607(7) 0.1765(4) 0.3532(3) 0.0417(16) Uani 1 1 d . . .
O5M O 0.5525(7) 0.0498(3) 0.1701(3) 0.0616(18) Uani 1 1 d . . .
O6M O 0.2842(6) 0.0673(3) 0.1960(4) 0.0617(19) Uani 1 1 d . . .
O7M O 0.1333(5) 0.1936(3) 0.3074(3) 0.0474(15) Uani 1 1 d . . .
O8M O 0.2976(7) 0.2381(5) 0.3835(3) 0.068(2) Uani 1 1 d . . .
N1E N 0.6248(5) 0.3768(3) 0.1215(3) 0.0224(11) Uani 1 1 d . . .
N2E N 0.6397(5) 0.4460(3) 0.0631(3) 0.0205(10) Uani 1 1 d . . .
C3E C 0.7489(5) 0.4710(4) 0.0568(3) 0.0230(13) Uani 1 1 d . . .
H3E H 0.7815 0.5183 0.0210 0.028 Uiso 1 1 d R . .
N4E N 0.8097(5) 0.4185(3) 0.1099(3) 0.0237(11) Uani 1 1 d . . .
C5E C 0.9278(6) 0.4165(5) 0.1274(4) 0.0315(15) Uani 1 1 d . . .
H5E H 0.9851 0.4562 0.0999 0.038 Uiso 1 1 d R . .
C6E C 0.9554(6) 0.3569(5) 0.1840(4) 0.0328(16) Uani 1 1 d . . .
H6E H 1.0358 0.3531 0.1969 0.039 Uiso 1 1 d R . .
C7E C 0.8679(6) 0.2956(4) 0.2286(4) 0.0309(15) Uani 1 1 d . . .
O7E O 0.8959(5) 0.2433(3) 0.2848(3) 0.0419(13) Uani 1 1 d . . .
N8E N 0.7550(5) 0.2974(3) 0.2073(3) 0.0273(12) Uani 1 1 d . . .
C8AE C 0.7282(6) 0.3605(4) 0.1492(3) 0.0234(13) Uani 1 1 d . . .
N1F N 0.4528(5) 0.3215(3) 0.0549(3) 0.0211(11) Uani 1 1 d . . .
N2F N 0.4565(5) 0.3926(3) -0.0022(2) 0.0196(10) Uani 1 1 d . . .
C3F C 0.4294(6) 0.3810(4) -0.0542(3) 0.0240(13) Uani 1 1 d . . .
H3F H 0.4258 0.4209 -0.0995 0.029 Uiso 1 1 d R . .
N4F N 0.4061(5) 0.3014(3) -0.0333(3) 0.0239(11) Uani 1 1 d . . .
C5F C 0.3775(7) 0.2574(4) -0.0686(4) 0.0326(15) Uani 1 1 d . . .
H5F H 0.3688 0.2812 -0.1165 0.039 Uiso 1 1 d R . .
C6F C 0.3622(8) 0.1799(5) -0.0318(5) 0.044(2) Uani 1 1 d . . .
H6F H 0.3465 0.1468 -0.0544 0.053 Uiso 1 1 d R . .
C7F C 0.3694(8) 0.1433(5) 0.0420(5) 0.046(2) Uani 1 1 d . . .
O7F O 0.3413(8) 0.0710(3) 0.0761(4) 0.068(2) Uani 1 1 d . . .
N8F N 0.4036(6) 0.1887(3) 0.0745(3) 0.0328(13) Uani 1 1 d . . .
C8AF C 0.4206(5) 0.2666(4) 0.0352(3) 0.0232(13) Uani 1 1 d . . .
N1G N 0.3650(4) 0.4077(3) 0.1432(2) 0.0195(10) Uani 1 1 d . . .
N2G N 0.3730(5) 0.4802(3) 0.0865(2) 0.0193(10) Uani 1 1 d . . .
C3G C 0.2901(6) 0.5297(4) 0.0953(3) 0.0242(13) Uani 1 1 d . . .
H3G H 0.2765 0.5832 0.0636 0.029 Uiso 1 1 d R . .
N4G N 0.2259(5) 0.4925(3) 0.1578(3) 0.0233(11) Uani 1 1 d . . .
C5G C 0.1311(6) 0.5178(4) 0.1932(4) 0.0307(15) Uani 1 1 d . . .
H5G H 0.0960 0.5702 0.1738 0.037 Uiso 1 1 d R . .
C6G C 0.0917(6) 0.4657(4) 0.2551(4) 0.0313(15) Uani 1 1 d . . .
H6G H 0.0261 0.4814 0.2802 0.038 Uiso 1 1 d R . .
C7G C 0.1447(6) 0.3852(5) 0.2862(4) 0.0314(15) Uani 1 1 d . . .
O7G O 0.1070(5) 0.3401(4) 0.3455(3) 0.0472(15) Uani 1 1 d . . .
N8G N 0.2357(5) 0.3608(3) 0.2491(3) 0.0258(12) Uani 1 1 d . . .
C8AG C 0.2746(5) 0.4160(4) 0.1865(3) 0.0221(12) Uani 1 1 d . . .
N1H N 0.4521(8) 0.0927(5) 0.2875(4) 0.069(3) Uani 1 1 d . . .
N2H N 0.3791(6) 0.1233(4) 0.3287(3) 0.0482(19) Uani 1 1 d . . .
C3H C 0.3675(10) 0.0710(6) 0.3917(5) 0.067(3) Uani 1 1 d . . .
H3H H 0.3217 0.0777 0.4295 0.080 Uiso 1 1 d R . .
N4H N 0.4319(8) 0.0060(5) 0.3942(4) 0.073(3) Uani 1 1 d . . .
C5H C 0.4430(11) -0.0688(7) 0.4548(8) 0.095(5) Uani 1 1 d . . .
H5H H 0.4064 -0.0793 0.4999 0.113 Uiso 1 1 d R . .
C6H C 0.5093(11) -0.1155(8) 0.4362(5) 0.079(4) Uani 1 1 d . . .
H6H H 0.5190 -0.1675 0.4715 0.095 Uiso 1 1 d R . .
C7H C 0.5713(15) -0.1029(7) 0.3702(7) 0.102(5) Uani 1 1 d . . .
O7H O 0.6409(14) -0.1567(6) 0.3572(5) 0.157(6) Uani 1 1 d . . .
N8H N 0.5524(13) -0.0285(6) 0.3164(5) 0.105(4) Uani 1 1 d . . .
C8AH C 0.4841(10) 0.0210(6) 0.3313(6) 0.067(3) Uani 1 1 d . . .
N1N N 0.0995(8) 0.3326(5) 0.0455(4) 0.0512(18) Uani 1 1 d . . .
O1N O 0.1764(5) 0.3479(4) 0.0752(3) 0.0562(17) Uani 1 1 d . . .
O2N O 0.0538(7) 0.3865(4) -0.0028(3) 0.067(2) Uani 1 1 d . . .
O3N O 0.0576(13) 0.2636(5) 0.0672(6) 0.144(5) Uani 1 1 d . . .
N2N N 0.7821(12) 0.5181(10) 0.2408(9) 0.117(5) Uani 1 1 d . . .
O4N O 0.7275(8) 0.5163(7) 0.1997(5) 0.102(4) Uani 1 1 d . . .
O5N O 0.7869(9) 0.4666(9) 0.3015(6) 0.121(4) Uani 1 1 d . . .
O6N O 0.8573(10) 0.5786(7) 0.2281(6) 0.120(4) Uani 1 1 d . . .
N3N N 0.212(2) 0.0330(12) 0.5713(9) 0.293(14) Uiso 1 1 d D . .
O7N O 0.1538(9) 0.0943(6) 0.5326(5) 0.104(3) Uiso 1 1 d D . .
O8N O 0.2754(13) -0.0151(8) 0.5510(8) 0.183(6) Uiso 1 1 d D . .
O9N O 0.241(2) 0.0377(12) 0.6255(8) 0.288(11) Uiso 1 1 d D . .
N4N N 0.3933(12) 0.6489(8) 0.4796(7) 0.128(5) Uiso 1 1 d D . .
O10N O 0.3369(11) 0.6339(8) 0.4384(6) 0.144(5) Uiso 1 1 d D . .
O11N O 0.4705(12) 0.6000(8) 0.5152(7) 0.159(5) Uiso 1 1 d D . .
O12N O 0.431(3) 0.7213(9) 0.4536(16) 0.49(2) Uiso 1 1 d D . .
O1W O 0.0710(6) 0.0661(4) 0.4221(3) 0.0558(16) Uani 1 1 d . . .
O2W O 0.0720(7) 0.1457(5) 0.2008(4) 0.077(2) Uani 1 1 d . . .
O3W O 0.803(3) 0.281(2) 0.0051(18) 0.078(9) Uiso 0.25 1 d P . .
O3W' O 0.8110(10) 0.3028(7) 0.0274(6) 0.077(3) Uiso 0.75 1 d P . .
O4W O 0.9252(17) 0.6693(12) 0.1186(10) 0.086(5) Uiso 0.50 1 d P . .
O4W' O 0.9498(11) 0.7027(8) 0.0929(7) 0.044(3) Uiso 0.50 1 d P . .
O5W O 0.6108(12) 0.3426(8) 0.3390(7) 0.104(4) Uiso 0.75 1 d P . .
O5W' O 0.546(3) 0.294(2) 0.3976(17) 0.080(9) Uiso 0.25 1 d P . .
O6W O 0.7881(11) 0.7623(7) 0.4521(6) 0.050(3) Uiso 0.50 1 d P . .
O7W O 0.3310(13) 0.8133(8) 0.0087(7) 0.063(4) Uiso 0.50 1 d P . .
O8W O 0.5951(17) 0.0290(11) 0.0067(9) 0.095(5) Uiso 0.50 1 d P . .
O9W O 0.5114(18) -0.0808(12) 0.1418(10) 0.105(6) Uiso 0.50 1 d P . .
O10W O 0.373(2) 0.3083(14) 0.4625(12) 0.130(8) Uiso 0.50 1 d P . .
O11W O 0.420(3) 0.7945(16) 0.3309(14) 0.154(10) Uiso 0.50 1 d P . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni1A 0.0267(6) 0.0145(5) 0.0144(5) -0.0051(4) -0.0005(4) 0.0004(4)
Ni2A 0.0250(4) 0.0167(4) 0.0149(4) -0.0042(3) -0.0042(3) 0.0020(3)
Ni3A 0.0408(5) 0.0172(4) 0.0256(4) -0.0043(3) -0.0077(4) -0.0016(4)
Ni4A 0.0358(5) 0.0242(4) 0.0222(4) -0.0044(3) -0.0110(4) 0.0070(4)
Ni5A 0.0392(5) 0.0281(5) 0.0189(4) -0.0015(4) -0.0006(4) 0.0062(4)
O1 0.034(3) 0.022(2) 0.021(2) -0.0086(18) -0.0068(18) 0.0034(19)
O2 0.031(2) 0.019(2) 0.023(2) -0.0021(18) -0.0056(19) 0.0019(18)
O3 0.033(3) 0.030(3) 0.019(2) -0.0070(19) -0.0053(19) 0.006(2)
N1M 0.075(5) 0.019(3) 0.049(4) -0.007(3) -0.033(4) 0.011(3)
N2M 0.056(5) 0.040(4) 0.079(6) 0.019(4) -0.010(4) -0.028(4)
O1M 0.073(4) 0.050(4) 0.031(3) -0.010(3) -0.019(3) 0.015(3)
O2M 0.053(4) 0.036(3) 0.056(4) -0.013(3) -0.019(3) 0.020(3)
O3M 0.051(4) 0.042(4) 0.093(6) 0.013(4) 0.034(4) 0.010(3)
O4M 0.127(7) 0.104(6) 0.028(3) -0.030(4) -0.027(4) 0.058(5)
N1A 0.030(3) 0.017(3) 0.018(2) -0.006(2) -0.004(2) 0.001(2)
N2A 0.026(3) 0.017(2) 0.015(2) -0.003(2) -0.002(2) 0.001(2)
C3A 0.032(3) 0.024(3) 0.019(3) -0.012(3) 0.000(2) -0.002(3)
N4A 0.028(3) 0.024(3) 0.019(3) -0.009(2) -0.005(2) 0.002(2)
C5A 0.037(4) 0.034(4) 0.027(3) -0.019(3) -0.009(3) 0.004(3)
C6A 0.038(4) 0.027(4) 0.035(4) -0.021(3) -0.015(3) 0.005(3)
C7A 0.034(4) 0.019(3) 0.042(4) -0.013(3) -0.010(3) 0.004(3)
O7A 0.064(4) 0.019(3) 0.044(3) -0.011(2) -0.017(3) -0.005(2)
N8A 0.030(3) 0.020(3) 0.030(3) -0.013(2) -0.010(2) 0.004(2)
C8AA 0.023(3) 0.019(3) 0.023(3) -0.007(2) -0.010(2) 0.006(2)
N1B 0.025(3) 0.023(3) 0.017(2) -0.008(2) -0.005(2) 0.002(2)
N2B 0.025(3) 0.021(3) 0.016(2) -0.007(2) 0.002(2) -0.003(2)
C3B 0.034(4) 0.025(3) 0.026(3) -0.008(3) -0.002(3) 0.000(3)
N4B 0.023(3) 0.033(3) 0.033(3) -0.017(3) -0.005(2) -0.001(2)
C5B 0.022(4) 0.059(5) 0.057(5) -0.032(4) -0.009(3) -0.006(3)
C6B 0.029(4) 0.061(5) 0.051(5) -0.034(4) -0.017(4) 0.007(4)
C7B 0.033(4) 0.049(5) 0.039(4) -0.027(4) -0.020(3) 0.013(3)
O7B 0.049(3) 0.070(4) 0.037(3) -0.026(3) -0.027(3) 0.017(3)
N8B 0.035(3) 0.027(3) 0.027(3) -0.013(2) -0.014(2) 0.009(2)
C8AB 0.028(3) 0.026(3) 0.018(3) -0.011(3) -0.005(2) 0.000(3)
N1C 0.026(3) 0.022(3) 0.016(2) -0.004(2) -0.001(2) 0.002(2)
N2C 0.033(3) 0.016(3) 0.016(2) -0.003(2) 0.000(2) -0.002(2)
C3C 0.030(3) 0.022(3) 0.023(3) -0.010(3) 0.000(3) 0.001(3)
N4C 0.023(3) 0.022(3) 0.021(3) -0.010(2) -0.003(2) 0.003(2)
C5C 0.026(3) 0.028(4) 0.034(4) -0.018(3) -0.001(3) 0.004(3)
C6C 0.029(4) 0.028(4) 0.036(4) -0.016(3) 0.006(3) -0.004(3)
C7C 0.029(4) 0.034(4) 0.033(4) -0.017(3) 0.007(3) -0.009(3)
O7C 0.059(4) 0.043(3) 0.041(3) -0.005(3) 0.027(3) -0.001(3)
N8C 0.027(3) 0.025(3) 0.019(2) -0.008(2) 0.000(2) -0.003(2)
C8AC 0.024(3) 0.019(3) 0.017(3) -0.006(2) -0.006(2) -0.001(2)
N1D 0.071(5) 0.035(4) 0.043(4) 0.011(3) 0.015(4) 0.023(4)
N2D 0.050(4) 0.030(3) 0.029(3) -0.002(3) -0.001(3) 0.004(3)
C3D 0.050(5) 0.038(4) 0.027(4) -0.003(3) -0.007(3) 0.004(4)
N4D 0.048(4) 0.023(3) 0.027(3) 0.000(2) -0.005(3) 0.002(3)
C5D 0.059(5) 0.027(4) 0.036(4) 0.008(3) -0.007(4) 0.001(4)
C6D 0.067(6) 0.027(4) 0.039(5) 0.012(3) -0.014(4) -0.005(4)
C7D 0.087(7) 0.028(4) 0.052(5) -0.004(4) -0.009(5) 0.020(5)
O7D 0.112(7) 0.047(4) 0.065(5) 0.007(4) -0.001(4) 0.040(4)
N8D 0.096(7) 0.036(4) 0.051(5) 0.006(4) 0.012(5) 0.024(4)
C8AD 0.069(6) 0.028(4) 0.040(5) 0.003(4) 0.006(4) 0.012(4)
Ni1B 0.0172(5) 0.0173(5) 0.0139(5) -0.0027(4) -0.0032(4) 0.0002(4)
Ni2B 0.0177(4) 0.0184(4) 0.0165(4) -0.0010(3) -0.0061(3) 0.0014(3)
Ni3B 0.0284(5) 0.0267(5) 0.0259(4) -0.0002(4) -0.0134(4) 0.0062(4)
Ni4B 0.0373(5) 0.0169(4) 0.0380(5) 0.0004(4) -0.0141(4) 0.0029(4)
Ni5B 0.0282(5) 0.0388(5) 0.0181(4) 0.0028(4) -0.0040(3) -0.0038(4)
O4 0.027(2) 0.027(2) 0.027(2) -0.005(2) -0.0059(19) 0.0034(19)
O5 0.022(2) 0.029(2) 0.022(2) -0.0025(19) -0.0074(18) 0.0021(18)
O6 0.027(2) 0.023(2) 0.024(2) 0.0000(19) -0.0070(19) 0.0025(19)
N3M 0.037(4) 0.032(3) 0.051(4) -0.008(3) -0.018(3) 0.011(3)
N4M 0.058(4) 0.036(4) 0.024(3) -0.001(3) -0.023(3) 0.006(3)
O5M 0.087(5) 0.029(3) 0.064(4) -0.013(3) -0.023(4) 0.014(3)
O6M 0.061(4) 0.024(3) 0.080(5) 0.004(3) -0.019(4) -0.013(3)
O7M 0.029(3) 0.042(3) 0.047(3) 0.006(3) 0.000(2) -0.005(2)
O8M 0.084(5) 0.085(5) 0.023(3) -0.009(3) -0.007(3) 0.000(4)
N1E 0.020(3) 0.022(3) 0.018(2) 0.000(2) -0.007(2) 0.002(2)
N2E 0.020(2) 0.018(3) 0.020(2) -0.003(2) -0.003(2) 0.003(2)
C3E 0.017(3) 0.021(3) 0.027(3) -0.006(3) -0.004(2) -0.001(2)
N4E 0.016(2) 0.029(3) 0.028(3) -0.013(2) -0.008(2) 0.005(2)
C5E 0.018(3) 0.043(4) 0.038(4) -0.020(3) -0.011(3) 0.003(3)
C6E 0.021(3) 0.044(4) 0.037(4) -0.018(3) -0.013(3) 0.003(3)
C7E 0.029(4) 0.033(4) 0.033(4) -0.015(3) -0.014(3) 0.009(3)
O7E 0.038(3) 0.046(3) 0.035(3) -0.006(2) -0.024(2) 0.010(2)
N8E 0.019(3) 0.033(3) 0.027(3) -0.008(2) -0.012(2) 0.006(2)
C8AE 0.020(3) 0.031(3) 0.023(3) -0.014(3) -0.004(2) -0.001(3)
N1F 0.023(3) 0.018(3) 0.021(3) -0.005(2) -0.005(2) 0.001(2)
N2F 0.022(3) 0.020(3) 0.015(2) -0.003(2) -0.0031(19) -0.001(2)
C3F 0.025(3) 0.025(3) 0.021(3) -0.008(3) 0.001(2) -0.002(3)
N4F 0.025(3) 0.026(3) 0.021(3) -0.010(2) -0.002(2) -0.002(2)
C5F 0.036(4) 0.036(4) 0.035(4) -0.022(3) -0.005(3) -0.004(3)
C6F 0.052(5) 0.041(5) 0.057(5) -0.035(4) -0.014(4) 0.002(4)
C7F 0.060(5) 0.025(4) 0.060(5) -0.020(4) -0.025(4) 0.002(4)
O7F 0.115(6) 0.024(3) 0.071(5) -0.017(3) -0.031(4) -0.014(3)
N8F 0.043(4) 0.018(3) 0.039(3) -0.010(3) -0.016(3) 0.002(2)
C8AF 0.017(3) 0.026(3) 0.027(3) -0.012(3) -0.001(2) 0.001(2)
N1G 0.019(2) 0.024(3) 0.013(2) -0.005(2) -0.0033(19) -0.002(2)
N2G 0.025(3) 0.015(2) 0.013(2) 0.0003(19) -0.0046(19) -0.001(2)
C3G 0.022(3) 0.023(3) 0.023(3) -0.005(3) -0.007(2) 0.004(2)
N4G 0.018(2) 0.030(3) 0.025(3) -0.014(2) -0.003(2) 0.001(2)
C5G 0.024(3) 0.037(4) 0.039(4) -0.025(3) -0.002(3) 0.002(3)
C6G 0.021(3) 0.043(4) 0.039(4) -0.027(3) 0.003(3) -0.003(3)
C7G 0.029(4) 0.044(4) 0.027(3) -0.021(3) 0.004(3) -0.012(3)
O7G 0.053(4) 0.053(4) 0.032(3) -0.017(3) 0.018(3) -0.014(3)
N8G 0.027(3) 0.032(3) 0.016(2) -0.006(2) 0.000(2) -0.007(2)
C8AG 0.017(3) 0.027(3) 0.022(3) -0.010(3) -0.005(2) -0.001(2)
N1H 0.064(5) 0.037(4) 0.057(5) 0.028(4) -0.004(4) 0.019(4)
N2H 0.031(3) 0.053(4) 0.033(3) 0.013(3) -0.003(3) -0.011(3)
C3H 0.062(6) 0.052(6) 0.054(6) 0.018(5) -0.022(5) -0.011(5)
N4H 0.063(5) 0.059(6) 0.056(5) 0.031(4) -0.030(4) -0.032(4)
C5H 0.065(8) 0.041(6) 0.141(13) -0.003(7) -0.006(8) 0.013(5)
C6H 0.075(8) 0.091(9) 0.037(5) 0.010(5) -0.004(5) -0.007(7)
C7H 0.140(13) 0.050(7) 0.083(9) -0.004(6) 0.006(9) 0.038(8)
O7H 0.264(15) 0.061(6) 0.089(7) 0.000(5) 0.040(8) 0.073(8)
N8H 0.181(13) 0.052(6) 0.060(6) -0.009(5) 0.012(7) 0.025(7)
C8AH 0.055(6) 0.038(5) 0.086(8) -0.003(5) -0.008(6) 0.005(4)
N1N 0.064(5) 0.042(4) 0.045(4) -0.015(4) -0.008(4) 0.001(4)
O1N 0.031(3) 0.078(5) 0.060(4) -0.028(4) -0.008(3) -0.001(3)
O2N 0.080(5) 0.060(4) 0.048(4) -0.002(3) -0.022(4) -0.016(4)
O3N 0.251(15) 0.058(6) 0.137(9) -0.022(6) -0.125(10) -0.017(7)
N2N 0.085(9) 0.162(14) 0.162(15) -0.129(13) -0.038(9) 0.062(9)
O4N 0.065(5) 0.189(11) 0.105(7) -0.110(8) -0.042(5) 0.040(6)
O5N 0.080(7) 0.211(14) 0.080(7) -0.069(8) -0.022(6) 0.025(8)
O6N 0.126(9) 0.129(9) 0.165(11) -0.113(9) -0.080(8) 0.062(7)
O1W 0.055(4) 0.042(3) 0.060(4) -0.012(3) 0.001(3) 0.002(3)
O2W 0.063(5) 0.079(5) 0.097(6) -0.037(5) -0.027(4) -0.010(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1A N2B 2.084(5) 2_566 ?
Ni1A N2B 2.084(5) . ?
Ni1A N2A 2.090(5) . ?
Ni1A N2A 2.090(5) 2_566 ?
Ni1A N2C 2.092(5) . ?
Ni1A N2C 2.092(5) 2_566 ?
Ni2A N1C 2.019(5) . ?
Ni2A N1B 2.023(5) . ?
Ni2A N1A 2.036(5) . ?
Ni2A O1 2.039(4) . ?
Ni2A O2 2.055(5) . ?
Ni2A O3 2.081(4) . ?
Ni3A O1 2.008(5) . ?
Ni3A O2 2.025(5) . ?
Ni3A N1M 2.047(7) . ?
Ni3A N2M 2.064(7) . ?
Ni3A N8A 2.087(5) . ?
Ni4A O1 2.005(4) . ?
Ni4A O3 2.057(5) . ?
Ni4A O2M 2.071(6) . ?
Ni4A O1M 2.091(6) . ?
Ni4A N8B 2.108(6) . ?
Ni4A N1D 2.162(8) . ?
Ni5A O3 2.015(5) . ?
Ni5A O2 2.038(5) . ?
Ni5A O3M 2.064(7) . ?
Ni5A O4M 2.084(6) . ?
Ni5A N2D 2.096(6) . ?
Ni5A N8C 2.187(6) . ?
N1A C8AA 1.317(8) . ?
N1A N2A 1.374(7) . ?
N2A C3A 1.299(8) . ?
C3A N4A 1.360(8) . ?
N4A C8AA 1.370(8) . ?
N4A C5A 1.398(8) . ?
C5A C6A 1.331(10) . ?
C6A C7A 1.438(10) . ?
C7A O7A 1.259(8) . ?
C7A N8A 1.381(9) . ?
N8A C8AA 1.340(8) . ?
N1B C8AB 1.324(8) . ?
N1B N2B 1.379(7) . ?
N2B C3B 1.287(9) . ?
C3B N4B 1.367(9) . ?
N4B C8AB 1.365(9) . ?
N4B C5B 1.390(9) . ?
C5B C6B 1.313(12) . ?
C6B C7B 1.464(12) . ?
C7B O7B 1.259(9) . ?
C7B N8B 1.361(9) . ?
N8B C8AB 1.346(8) . ?
N1C C8AC 1.319(8) . ?
N1C N2C 1.385(7) . ?
N2C C3C 1.299(8) . ?
C3C N4C 1.365(8) . ?
N4C C8AC 1.368(8) . ?
N4C C5C 1.391(8) . ?
C5C C6C 1.325(10) . ?
C6C C7C 1.457(10) . ?
C7C O7C 1.240(8) . ?
C7C N8C 1.362(9) . ?
N8C C8AC 1.344(8) . ?
N1D C8AD 1.329(10) . ?
N1D N2D 1.385(10) . ?
N2D C3D 1.293(9) . ?
C3D N4D 1.373(10) . ?
N4D C8AD 1.347(10) . ?
N4D C5D 1.371(9) . ?
C5D C6D 1.327(13) . ?
C6D C7D 1.450(14) . ?
C7D O7D 1.253(12) . ?
C7D N8D 1.364(11) . ?
N8D C8AD 1.355(12) . ?
Ni1B N2F 2.072(5) 2_665 ?
Ni1B N2F 2.072(5) . ?
Ni1B N2E 2.090(5) 2_665 ?
Ni1B N2E 2.090(5) . ?
Ni1B N2G 2.106(5) 2_665 ?
Ni1B N2G 2.106(5) . ?
Ni2B N1G 2.017(5) . ?
Ni2B N1E 2.022(5) . ?
Ni2B N1F 2.032(5) . ?
Ni2B O4 2.041(5) . ?
Ni2B O6 2.046(5) . ?
Ni2B O5 2.068(4) . ?
Ni3B O4 1.993(5) . ?
Ni3B O5 2.040(5) . ?
Ni3B N4M 2.044(6) . ?
Ni3B N3M 2.067(6) . ?
Ni3B N8E 2.087(6) . ?
Ni4B O4 2.016(5) . ?
Ni4B O6 2.042(5) . ?
Ni4B O6M 2.086(6) . ?
Ni4B N8F 2.111(6) . ?
Ni4B O5M 2.112(6) . ?
Ni4B N1H 2.139(8) . ?
Ni5B O6 2.033(5) . ?
Ni5B O5 2.054(4) . ?
Ni5B O8M 2.067(6) . ?
Ni5B N2H 2.069(8) . ?
Ni5B O7M 2.118(5) . ?
Ni5B N8G 2.165(6) . ?
N1E C8AE 1.308(8) . ?
N1E N2E 1.371(7) . ?
N2E C3E 1.292(8) . ?
C3E N4E 1.365(8) . ?
N4E C8AE 1.367(8) . ?
N4E C5E 1.393(8) . ?
C5E C6E 1.308(10) . ?
C6E C7E 1.470(10) . ?
C7E O7E 1.251(8) . ?
C7E N8E 1.372(8) . ?
N8E C8AE 1.354(8) . ?
N1F C8AF 1.318(8) . ?
N1F N2F 1.372(7) . ?
N2F C3F 1.286(8) . ?
C3F N4F 1.369(8) . ?
N4F C8AF 1.363(8) . ?
N4F C5F 1.380(8) . ?
C5F C6F 1.322(11) . ?
C6F C7F 1.451(12) . ?
C7F O7F 1.261(10) . ?
C7F N8F 1.375(10) . ?
N8F C8AF 1.339(8) . ?
N1G C8AG 1.326(8) . ?
N1G N2G 1.384(7) . ?
N2G C3G 1.295(8) . ?
C3G N4G 1.363(8) . ?
N4G C8AG 1.375(8) . ?
N4G C5G 1.384(8) . ?
C5G C6G 1.320(10) . ?
C6G C7G 1.458(11) . ?
C7G O7G 1.237(8) . ?
C7G N8G 1.370(9) . ?
N8G C8AG 1.349(8) . ?
N1H C8AH 1.316(11) . ?
N1H N2H 1.382(12) . ?
N2H C3H 1.294(11) . ?
C3H N4H 1.327(15) . ?
N4H C8AH 1.326(15) . ?
N4H C5H 1.460(14) . ?
C5H C6H 1.243(17) . ?
C6H C7H 1.431(17) . ?
C7H O7H 1.305(14) . ?
C7H N8H 1.399(14) . ?
N8H C8AH 1.255(14) . ?
N1N O1N 1.228(9) . ?
N1N O2N 1.231(9) . ?
N1N O3N 1.253(11) . ?
N2N O4N 1.136(14) . ?
N2N O5N 1.260(18) . ?
N2N O6N 1.348(18) . ?
N3N O8N 1.269(9) . ?
N3N O7N 1.273(9) . ?
N3N O9N 1.276(9) . ?
N4N O10N 1.260(9) . ?
N4N O11N 1.265(9) . ?
N4N O12N 1.288(9) . ?
|
1101084.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101084.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101084
loop_
_publ_author_name
'Mohammad Abul Haj'
'Miguel Quir\'os'
'Juan M. Salas'
_publ_section_title
;
Solution and solid state coexistence of head--head and head--tail
isomers in dimeric Pd(II) and Pt(II) complexes of the type
[M2(a--a)2(µ-L-N3N4)2]2+ with a bridging triazolopyrimidine
ligand and chelating bidentate diamines
;
_journal_issue 24
_journal_name_full 'J. Chem. Soc., Dalton Trans.'
_journal_page_first 4740
_journal_page_last 4745
_journal_paper_doi 10.1039/b207263g
_journal_year 2002
_chemical_formula_sum 'C34 H26 Cl2 N12 O12 Pd2'
_chemical_formula_weight 1078.37
_chemical_name_systematic
;
?
;
_space_group_IT_number 61
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall '-P 2ac 2ab'
_symmetry_space_group_name_H-M 'P b c a'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-97
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_formula_units_Z 8
_cell_length_a 15.468(6)
_cell_length_b 20.652(10)
_cell_length_c 25.162(5)
_cell_measurement_reflns_used 63
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 16.0
_cell_measurement_theta_min 12.5
_cell_volume 8038(5)
_computing_cell_refinement 'STADI4 (STOE, 1996)'
_computing_data_collection 'STADI4 (STOE, 1996)'
_computing_data_reduction 'X-RED (STOE, 1996)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature 293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type 'STOE STADI4 4-circle-diffractometer'
_diffrn_measurement_method
; Scan width (omega) = 1.05 - 1.20, scan ratio 2theta:omega = 1.00
I(Net) and sigma(I) calculated according to Blessing (1987)
;
_diffrn_radiation_monochromator 'planar graphite'
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.1512
_diffrn_reflns_av_sigmaI/netI 0.2649
_diffrn_reflns_limit_h_max 18
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_k_max 24
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_l_max 29
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_number 7765
_diffrn_reflns_theta_full 24.97
_diffrn_reflns_theta_max 24.97
_diffrn_reflns_theta_min 1.62
_diffrn_standards_decay_% 7.5
_diffrn_standards_interval_time 60
_diffrn_standards_number 3
_exptl_absorpt_coefficient_mu 1.106
_exptl_absorpt_correction_T_max 0.7230
_exptl_absorpt_correction_T_min 0.6390
_exptl_absorpt_correction_type empirical
_exptl_crystal_colour yellow
_exptl_crystal_density_diffrn 1.782
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description prismatic
_exptl_crystal_F_000 4288
_exptl_crystal_size_max 0.350
_exptl_crystal_size_mid 0.317
_exptl_crystal_size_min 0.300
_refine_diff_density_max 1.491
_refine_diff_density_min -0.963
_refine_diff_density_rms 0.194
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.485
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 517
_refine_ls_number_reflns 7060
_refine_ls_number_restraints 20
_refine_ls_restrained_S_all 1.485
_refine_ls_R_factor_all 0.2782
_refine_ls_R_factor_gt 0.1483
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.2413
_refine_ls_wR_factor_ref 0.2882
_reflns_number_gt 3251
_reflns_number_total 7060
_reflns_threshold_expression >2sigma(I)
_cod_data_source_file b207263g.txt
_cod_data_source_block compound3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' tag value 'orthorrombic' was replaced with
'orthorhombic' value.
Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana
;
_cod_database_code 1101084
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.51892(9) 0.69469(8) 0.31661(6) 0.0447(5) Uani 1 1 d . . .
Pd2 Pd 0.46011(9) 0.69137(8) 0.42962(6) 0.0482(5) Uani 1 1 d . . .
N1A N 0.6377(11) 0.8770(9) 0.3420(10) 0.079(7) Uani 1 1 d . . .
C2A C 0.6075(13) 0.8276(11) 0.3132(10) 0.062(6) Uani 1 1 d . . .
H2A H 0.6123 0.8264 0.2764 0.074 Uiso 1 1 d R . .
N3A N 0.5684(9) 0.7772(7) 0.3413(6) 0.045(4) Uani 1 1 d . . .
C3AA C 0.5749(12) 0.7952(10) 0.3921(9) 0.046(5) Uani 1 1 d . . .
N4A N 0.5429(11) 0.7664(8) 0.4351(7) 0.058(5) Uani 1 1 d . . .
C5A C 0.5605(12) 0.7967(11) 0.4805(9) 0.062(6) Uani 1 1 d . . .
H5A H 0.5447 0.7777 0.5126 0.075 Uiso 1 1 d R . .
C6A C 0.6036(14) 0.8544(13) 0.4796(10) 0.075(8) Uani 1 1 d . . .
H6A H 0.6127 0.8724 0.5130 0.090 Uiso 1 1 d R . .
C7A C 0.634(2) 0.8919(15) 0.4371(16) 0.118(13) Uani 1 1 d . . .
O7A O 0.6670(12) 0.9450(9) 0.4315(10) 0.137(9) Uani 1 1 d . . .
N8A N 0.6144(11) 0.8546(10) 0.3971(8) 0.066(6) Uani 1 1 d . . .
N1B N 0.2580(14) 0.8247(10) 0.3958(9) 0.095(7) Uani 1 1 d . . .
C2B C 0.3125(16) 0.7897(10) 0.4268(9) 0.069(7) Uani 1 1 d . . .
H2B H 0.3111 0.7928 0.4637 0.082 Uiso 1 1 d R . .
N3B N 0.3703(11) 0.7515(8) 0.4011(7) 0.054(5) Uani 1 1 d . . .
C3AB C 0.3607(12) 0.7634(10) 0.3503(9) 0.049(6) Uani 1 1 d . . .
N4B N 0.4055(9) 0.7403(7) 0.3090(6) 0.038(4) Uani 1 1 d . . .
C5B C 0.3774(13) 0.7655(10) 0.2608(8) 0.050(6) Uani 1 1 d . . .
H5B H 0.4054 0.7519 0.2301 0.060 Uiso 1 1 d R . .
C6B C 0.3149(14) 0.8069(11) 0.2555(9) 0.063(6) Uani 1 1 d . . .
H6B H 0.3008 0.8213 0.2216 0.076 Uiso 1 1 d R . .
C7B C 0.2678(17) 0.8310(13) 0.2979(14) 0.093(10) Uani 1 1 d . . .
O7B O 0.2084(12) 0.8729(9) 0.2993(8) 0.132(8) Uani 1 1 d . . .
N8B N 0.2939(13) 0.8080(10) 0.3440(8) 0.075(6) Uani 1 1 d . . .
N1P N 0.4721(11) 0.6070(7) 0.3003(6) 0.045(4) Uani 1 1 d . . .
C1AP C 0.5347(12) 0.5614(9) 0.3044(6) 0.037(5) Uani 1 1 d . . .
C2P C 0.3913(15) 0.5875(10) 0.2912(7) 0.054(6) Uani 1 1 d . . .
H2P H 0.3481 0.6187 0.2887 0.065 Uiso 1 1 d R . .
C3P C 0.3674(17) 0.5223(11) 0.2852(7) 0.070(8) Uani 1 1 d . . .
H3P H 0.3107 0.5096 0.2788 0.084 Uiso 1 1 d R . .
C4P C 0.4358(19) 0.4787(11) 0.2890(9) 0.077(8) Uani 1 1 d . . .
H4P H 0.4221 0.4351 0.2857 0.093 Uiso 1 1 d R . .
C4AP C 0.5197(16) 0.4951(13) 0.2979(10) 0.075(8) Uani 1 1 d . . .
C5P C 0.5896(18) 0.4500(11) 0.3025(9) 0.078(8) Uani 1 1 d . . .
H5P H 0.5794 0.4058 0.2992 0.093 Uiso 1 1 d R . .
C6P C 0.6704(16) 0.4724(11) 0.3120(8) 0.066(7) Uani 1 1 d . . .
H6P H 0.7161 0.4431 0.3134 0.079 Uiso 1 1 d R . .
C6AP C 0.6869(14) 0.5396(12) 0.3198(9) 0.063(6) Uani 1 1 d . . .
C7P C 0.7690(13) 0.5623(12) 0.3300(8) 0.062(7) Uani 1 1 d . . .
H7P H 0.8155 0.5340 0.3330 0.074 Uiso 1 1 d R . .
C8P C 0.7815(13) 0.6283(11) 0.3350(8) 0.052(6) Uani 1 1 d . . .
H8P H 0.8366 0.6451 0.3406 0.062 Uiso 1 1 d R . .
C9P C 0.7104(14) 0.6689(11) 0.3315(8) 0.063(7) Uani 1 1 d . . .
H9P H 0.7182 0.7133 0.3352 0.076 Uiso 1 1 d R . .
N10P N 0.6303(10) 0.6452(8) 0.3229(6) 0.048(4) Uani 1 1 d . . .
C0AP C 0.6203(13) 0.5821(11) 0.3130(7) 0.045(5) Uani 1 1 d . . .
N1Q N 0.3836(10) 0.6150(7) 0.4245(6) 0.044(4) Uani 1 1 d . . .
C1AQ C 0.4267(13) 0.5567(10) 0.4267(7) 0.046(5) Uani 1 1 d . . .
C2Q C 0.2994(16) 0.6100(10) 0.4172(8) 0.060(6) Uani 1 1 d . . .
H2Q H 0.2676 0.6482 0.4163 0.072 Uiso 1 1 d R . .
C3Q C 0.2527(16) 0.5529(13) 0.4094(8) 0.069(7) Uani 1 1 d . . .
H3Q H 0.1929 0.5536 0.4057 0.083 Uiso 1 1 d R . .
C4Q C 0.2949(18) 0.4969(12) 0.4090(9) 0.077(8) Uani 1 1 d . . .
H4Q H 0.2668 0.4585 0.4004 0.093 Uiso 1 1 d R . .
C4AQ C 0.3878(18) 0.4977(12) 0.4210(8) 0.068(7) Uani 1 1 d . . .
C5Q C 0.440(2) 0.4410(13) 0.4230(10) 0.097(11) Uani 1 1 d . . .
H5Q H 0.4145 0.4006 0.4183 0.116 Uiso 1 1 d R . .
C6Q C 0.529(3) 0.4464(17) 0.4323(12) 0.120(14) Uani 1 1 d . . .
H6Q H 0.5632 0.4093 0.4328 0.144 Uiso 1 1 d R . .
C6AQ C 0.5665(18) 0.5081(14) 0.4399(9) 0.073(8) Uani 1 1 d . . .
C7Q C 0.653(2) 0.5120(15) 0.4528(10) 0.091(10) Uani 1 1 d . . .
H7Q H 0.6861 0.4749 0.4564 0.109 Uiso 1 1 d R . .
C8Q C 0.6878(16) 0.5747(17) 0.4615(10) 0.096(11) Uani 1 1 d . . .
H8Q H 0.7467 0.5803 0.4673 0.115 Uiso 1 1 d R . .
C9Q C 0.6318(15) 0.6266(14) 0.4589(7) 0.074(8) Uani 1 1 d . . .
H9Q H 0.6547 0.6671 0.4667 0.089 Uiso 1 1 d R . .
N10Q N 0.5476(11) 0.6235(9) 0.4466(7) 0.055(5) Uani 1 1 d . . .
C0AQ C 0.5159(13) 0.5642(11) 0.4385(7) 0.049(5) Uani 1 1 d . . .
Cl1 Cl 0.8396(4) 0.7750(3) 0.4280(2) 0.090(2) Uani 1 1 d D . .
O1P O 0.8357(13) 0.7946(9) 0.3768(4) 0.169(10) Uiso 1 1 d D . .
O2P O 0.7704(10) 0.7359(8) 0.4386(7) 0.162(9) Uiso 1 1 d D . .
O3P O 0.9141(10) 0.7443(12) 0.4384(10) 0.37(2) Uiso 1 1 d D . .
O4P O 0.8332(17) 0.8283(8) 0.4606(8) 0.280(18) Uiso 1 1 d D . .
Cl2 Cl 0.6160(5) 0.6706(4) 0.1776(3) 0.124(3) Uani 1 1 d D . .
O5P O 0.6210(11) 0.6798(9) 0.1235(4) 0.130(7) Uiso 1 1 d D . .
O6P O 0.5435(11) 0.6357(10) 0.1880(8) 0.235(15) Uiso 1 1 d D . .
O7P O 0.6870(11) 0.6403(12) 0.1954(8) 0.276(18) Uiso 1 1 d D . .
O8P O 0.6073(17) 0.7297(7) 0.2013(8) 0.286(19) Uiso 1 1 d D . .
O1W O 0.435(3) 0.950(2) 0.3442(17) 0.129(15) Uiso 0.50 1 d P . .
O1W' O 0.435(2) 0.9158(18) 0.3863(15) 0.107(12) Uiso 0.50 1 d P . .
O2W O 0.450(4) 0.933(3) 0.566(3) 0.26(3) Uiso 0.50 1 d P . .
O2W' O 0.400(2) 0.9468(18) 0.4933(15) 0.118(13) Uiso 0.50 1 d P . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pd1 0.0403(8) 0.0441(9) 0.0496(9) -0.0003(9) 0.0002(8) -0.0007(9)
Pd2 0.0408(9) 0.0550(10) 0.0487(9) 0.0067(10) 0.0011(8) 0.0032(9)
N1A 0.032(10) 0.054(13) 0.15(2) 0.019(14) 0.001(13) -0.010(10)
C2A 0.048(14) 0.068(17) 0.069(17) 0.008(14) 0.014(13) 0.005(12)
N3A 0.038(10) 0.052(11) 0.045(11) 0.010(9) 0.000(8) -0.011(8)
C3AA 0.034(11) 0.050(15) 0.054(14) 0.000(12) -0.025(11) -0.006(10)
N4A 0.063(12) 0.071(13) 0.040(11) -0.004(10) -0.004(11) -0.014(10)
C5A 0.046(13) 0.086(19) 0.055(14) 0.000(14) -0.002(11) -0.028(13)
C6A 0.056(16) 0.10(2) 0.074(18) -0.043(16) 0.016(14) -0.034(15)
C7A 0.09(2) 0.08(2) 0.18(4) -0.06(3) -0.02(3) -0.017(19)
O7A 0.084(14) 0.076(14) 0.25(3) -0.042(17) 0.010(16) -0.043(11)
N8A 0.055(12) 0.067(14) 0.077(15) -0.026(13) -0.014(11) -0.006(11)
N1B 0.087(16) 0.093(18) 0.104(18) -0.005(15) 0.029(15) 0.041(14)
C2B 0.093(19) 0.055(16) 0.058(16) -0.018(13) 0.017(15) 0.027(14)
N3B 0.051(11) 0.055(12) 0.056(12) 0.012(10) -0.014(10) 0.006(9)
C3AB 0.030(11) 0.043(14) 0.075(17) 0.027(13) 0.020(12) -0.006(10)
N4B 0.031(9) 0.043(10) 0.040(10) 0.011(8) 0.007(8) -0.003(8)
C5B 0.056(14) 0.049(14) 0.045(14) -0.010(11) 0.003(12) -0.005(12)
C6B 0.050(14) 0.069(16) 0.071(16) 0.007(16) 0.018(13) 0.004(14)
C7B 0.059(18) 0.07(2) 0.15(3) 0.04(2) -0.043(19) 0.000(15)
O7B 0.102(15) 0.124(17) 0.17(2) -0.028(15) -0.060(14) 0.070(14)
N8B 0.084(15) 0.065(13) 0.076(14) 0.011(13) -0.005(12) 0.015(13)
N1P 0.052(11) 0.054(11) 0.031(9) 0.007(8) 0.019(9) 0.015(10)
C1AP 0.049(13) 0.040(12) 0.022(9) 0.002(9) 0.022(9) 0.008(10)
C2P 0.067(15) 0.057(15) 0.038(13) 0.034(11) -0.007(11) -0.008(13)
C3P 0.12(2) 0.056(16) 0.035(13) 0.012(12) -0.039(14) -0.050(16)
C4P 0.14(3) 0.030(13) 0.064(17) 0.013(12) 0.019(17) 0.021(16)
C4AP 0.050(15) 0.08(2) 0.10(2) -0.002(16) -0.001(15) -0.018(15)
C5P 0.10(2) 0.036(14) 0.10(2) -0.012(14) -0.006(17) 0.004(15)
C6P 0.075(17) 0.073(18) 0.049(15) 0.012(13) 0.012(14) -0.017(15)
C6AP 0.052(15) 0.069(17) 0.067(16) -0.002(14) -0.012(13) -0.023(13)
C7P 0.045(15) 0.10(2) 0.043(13) -0.020(13) 0.013(10) 0.022(14)
C8P 0.031(12) 0.062(16) 0.062(15) -0.004(13) -0.006(10) -0.005(12)
C9P 0.067(16) 0.062(16) 0.060(15) 0.025(12) -0.008(13) -0.005(13)
N10P 0.043(10) 0.046(11) 0.053(11) -0.008(9) 0.008(9) -0.003(9)
C0AP 0.046(13) 0.062(15) 0.027(11) 0.026(11) 0.020(10) -0.003(12)
N1Q 0.038(10) 0.042(11) 0.052(11) 0.014(9) 0.009(9) 0.010(8)
C1AQ 0.048(13) 0.058(15) 0.033(11) 0.008(11) -0.006(10) -0.010(12)
C2Q 0.088(19) 0.034(13) 0.059(16) -0.008(11) 0.007(14) 0.012(13)
C3Q 0.058(14) 0.079(18) 0.070(16) 0.009(17) 0.009(15) -0.024(14)
C4Q 0.11(2) 0.052(17) 0.070(17) -0.004(14) 0.015(17) -0.014(17)
C4AQ 0.10(2) 0.055(16) 0.047(14) 0.021(13) -0.020(14) -0.027(16)
C5Q 0.20(4) 0.043(17) 0.049(16) 0.021(13) 0.02(2) 0.01(2)
C6Q 0.20(4) 0.09(3) 0.07(2) 0.03(2) 0.05(3) 0.06(3)
C6AQ 0.09(2) 0.09(2) 0.044(14) 0.023(14) 0.029(14) 0.069(17)
C7Q 0.09(2) 0.12(3) 0.062(18) 0.027(19) 0.033(17) 0.07(2)
C8Q 0.040(15) 0.18(3) 0.067(18) 0.06(2) 0.005(13) 0.04(2)
C9Q 0.058(16) 0.15(3) 0.013(11) 0.016(14) -0.012(11) -0.005(18)
N10Q 0.042(11) 0.061(13) 0.063(13) 0.011(10) 0.004(10) 0.004(10)
C0AQ 0.048(13) 0.067(16) 0.031(11) 0.001(11) 0.001(10) 0.009(12)
Cl1 0.090(5) 0.117(6) 0.063(4) 0.007(4) -0.004(4) -0.031(4)
Cl2 0.108(6) 0.194(10) 0.069(5) 0.008(6) 0.016(5) 0.017(6)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3A Pd1 N1P 173.1(6) . . ?
N3A Pd1 N4B 88.0(6) . . ?
N1P Pd1 N4B 95.1(6) . . ?
N3A Pd1 N10P 94.7(7) . . ?
N1P Pd1 N10P 82.3(7) . . ?
N4B Pd1 N10P 177.3(6) . . ?
N3A Pd1 Pd2 80.6(5) . . ?
N1P Pd1 Pd2 93.7(4) . . ?
N4B Pd1 Pd2 80.5(4) . . ?
N10P Pd1 Pd2 100.1(5) . . ?
N1Q Pd2 N10Q 81.9(7) . . ?
N1Q Pd2 N3B 93.2(7) . . ?
N10Q Pd2 N3B 170.4(7) . . ?
N1Q Pd2 N4A 177.3(7) . . ?
N10Q Pd2 N4A 95.5(7) . . ?
N3B Pd2 N4A 89.3(7) . . ?
N1Q Pd2 Pd1 98.0(5) . . ?
N10Q Pd2 Pd1 90.8(5) . . ?
N3B Pd2 Pd1 81.7(5) . . ?
N4A Pd2 Pd1 81.6(5) . . ?
C2A N1A N8A 100.4(18) . . ?
N1A C2A N3A 117(2) . . ?
C3AA N3A C2A 104.2(17) . . ?
C3AA N3A Pd1 124.9(14) . . ?
C2A N3A Pd1 130.8(15) . . ?
N4A C3AA N3A 128.8(19) . . ?
N4A C3AA N8A 119(2) . . ?
N3A C3AA N8A 111.6(19) . . ?
C3AA N4A C5A 114.4(18) . . ?
C3AA N4A Pd2 121.7(14) . . ?
C5A N4A Pd2 123.3(15) . . ?
N4A C5A C6A 120(2) . . ?
C5A C6A C7A 131(2) . . ?
O7A C7A N8A 123(4) . . ?
O7A C7A C6A 137(4) . . ?
N8A C7A C6A 100(3) . . ?
C7A N8A C3AA 135(3) . . ?
C7A N8A N1A 118(3) . . ?
C3AA N8A N1A 107.2(17) . . ?
C2B N1B N8B 98.7(18) . . ?
N3B C2B N1B 116(2) . . ?
C3AB N3B C2B 106.3(18) . . ?
C3AB N3B Pd2 123.1(16) . . ?
C2B N3B Pd2 130.5(16) . . ?
N3B C3AB N4B 129(2) . . ?
N3B C3AB N8B 108.6(19) . . ?
N4B C3AB N8B 122(2) . . ?
C3AB N4B C5B 112.5(17) . . ?
C3AB N4B Pd1 123.2(14) . . ?
C5B N4B Pd1 122.3(13) . . ?
C6B C5B N4B 125(2) . . ?
C5B C6B C7B 123(2) . . ?
O7B C7B N8B 117(3) . . ?
O7B C7B C6B 131(3) . . ?
N8B C7B C6B 113(2) . . ?
C7B N8B C3AB 125(2) . . ?
C7B N8B N1B 126(2) . . ?
C3AB N8B N1B 109.7(19) . . ?
C2P N1P C1AP 118.3(18) . . ?
C2P N1P Pd1 130.6(14) . . ?
C1AP N1P Pd1 110.8(13) . . ?
N1P C1AP C4AP 123(2) . . ?
N1P C1AP C0AP 118.3(18) . . ?
C4AP C1AP C0AP 118(2) . . ?
N1P C2P C3P 124(2) . . ?
C4P C3P C2P 114(2) . . ?
C4AP C4P C3P 125(2) . . ?
C4P C4AP C1AP 115(2) . . ?
C4P C4AP C5P 125(2) . . ?
C1AP C4AP C5P 120(2) . . ?
C6P C5P C4AP 119(2) . . ?
C5P C6P C6AP 121(2) . . ?
C0AP C6AP C7P 120(2) . . ?
C0AP C6AP C6P 118(2) . . ?
C7P C6AP C6P 121(2) . . ?
C6AP C7P C8P 119(2) . . ?
C7P C8P C9P 118.6(19) . . ?
N10P C9P C8P 121(2) . . ?
C0AP N10P C9P 119.4(18) . . ?
C0AP N10P Pd1 112.5(14) . . ?
C9P N10P Pd1 128.0(15) . . ?
N10P C0AP C6AP 121(2) . . ?
N10P C0AP C1AP 115.7(19) . . ?
C6AP C0AP C1AP 122(2) . . ?
C2Q N1Q C1AQ 114.5(17) . . ?
C2Q N1Q Pd2 131.5(14) . . ?
C1AQ N1Q Pd2 113.9(13) . . ?
C4AQ C1AQ N1Q 124(2) . . ?
C4AQ C1AQ C0AQ 123(2) . . ?
N1Q C1AQ C0AQ 112.6(19) . . ?
N1Q C2Q C3Q 127(2) . . ?
C4Q C3Q C2Q 119(2) . . ?
C3Q C4Q C4AQ 118(2) . . ?
C1AQ C4AQ C5Q 119(3) . . ?
C1AQ C4AQ C4Q 118(2) . . ?
C5Q C4AQ C4Q 124(3) . . ?
C6Q C5Q C4AQ 120(3) . . ?
C5Q C6Q C6AQ 120(3) . . ?
C7Q C6AQ C0AQ 120(3) . . ?
C7Q C6AQ C6Q 119(3) . . ?
C0AQ C6AQ C6Q 121(3) . . ?
C6AQ C7Q C8Q 118(3) . . ?
C9Q C8Q C7Q 117(3) . . ?
N10Q C9Q C8Q 126(3) . . ?
C0AQ N10Q C9Q 116(2) . . ?
C0AQ N10Q Pd2 111.3(14) . . ?
C9Q N10Q Pd2 132.4(18) . . ?
N10Q C0AQ C6AQ 123(2) . . ?
N10Q C0AQ C1AQ 119(2) . . ?
C6AQ C0AQ C1AQ 117(2) . . ?
O3P Cl1 O1P 111.5(9) . . ?
O3P Cl1 O2P 110.8(8) . . ?
O1P Cl1 O2P 109.1(8) . . ?
O3P Cl1 O4P 108.9(8) . . ?
O1P Cl1 O4P 109.0(8) . . ?
O2P Cl1 O4P 107.4(8) . . ?
O7P Cl2 O6P 111.3(9) . . ?
O7P Cl2 O8P 110.7(9) . . ?
O6P Cl2 O8P 108.0(8) . . ?
O7P Cl2 O5P 110.4(8) . . ?
O6P Cl2 O5P 108.1(8) . . ?
O8P Cl2 O5P 108.3(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N3A 1.968(16) . ?
Pd1 N1P 1.994(16) . ?
Pd1 N4B 2.001(14) . ?
Pd1 N10P 2.009(16) . ?
Pd1 Pd2 2.986(2) . ?
Pd2 N1Q 1.977(16) . ?
Pd2 N10Q 1.995(16) . ?
Pd2 N3B 1.996(16) . ?
Pd2 N4A 2.015(17) . ?
N1A C2A 1.34(3) . ?
N1A N8A 1.51(3) . ?
C2A N3A 1.40(2) . ?
N3A C3AA 1.34(2) . ?
C3AA N4A 1.33(2) . ?
C3AA N8A 1.38(2) . ?
N4A C5A 1.33(2) . ?
C5A C6A 1.37(3) . ?
C6A C7A 1.40(4) . ?
C7A O7A 1.22(3) . ?
C7A N8A 1.30(3) . ?
N1B C2B 1.36(3) . ?
N1B N8B 1.46(2) . ?
C2B N3B 1.36(2) . ?
N3B C3AB 1.31(2) . ?
C3AB N4B 1.34(2) . ?
C3AB N8B 1.39(2) . ?
N4B C5B 1.39(2) . ?
C5B C6B 1.30(3) . ?
C6B C7B 1.39(3) . ?
C7B O7B 1.26(3) . ?
C7B N8B 1.32(3) . ?
N1P C2P 1.33(2) . ?
N1P C1AP 1.35(2) . ?
C1AP C4AP 1.40(3) . ?
C1AP C0AP 1.41(2) . ?
C2P C3P 1.40(3) . ?
C3P C4P 1.39(3) . ?
C4P C4AP 1.36(3) . ?
C4AP C5P 1.43(3) . ?
C5P C6P 1.35(3) . ?
C6P C6AP 1.43(3) . ?
C6AP C0AP 1.36(3) . ?
C6AP C7P 1.38(3) . ?
C7P C8P 1.38(3) . ?
C8P C9P 1.39(3) . ?
C9P N10P 1.35(2) . ?
N10P C0AP 1.33(2) . ?
N1Q C2Q 1.32(2) . ?
N1Q C1AQ 1.38(2) . ?
C1AQ C4AQ 1.37(3) . ?
C1AQ C0AQ 1.42(3) . ?
C2Q C3Q 1.40(3) . ?
C3Q C4Q 1.33(3) . ?
C4Q C4AQ 1.47(3) . ?
C4AQ C5Q 1.42(3) . ?
C5Q C6Q 1.40(4) . ?
C6Q C6AQ 1.41(4) . ?
C6AQ C7Q 1.37(3) . ?
C6AQ C0AQ 1.40(3) . ?
C7Q C8Q 1.42(3) . ?
C8Q C9Q 1.38(3) . ?
C9Q N10Q 1.34(2) . ?
N10Q C0AQ 1.34(2) . ?
Cl1 O3P 1.341(8) . ?
Cl1 O1P 1.351(8) . ?
Cl1 O2P 1.368(8) . ?
Cl1 O4P 1.376(9) . ?
Cl2 O7P 1.340(8) . ?
Cl2 O6P 1.359(9) . ?
Cl2 O8P 1.366(9) . ?
Cl2 O5P 1.376(8) . ?
O1W O1W' 1.28(4) . ?
|
1101085.cif | #------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/10/1101085.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101085
loop_
_publ_author_name
'Mohammad Abul Haj'
'Miguel Quir\'os'
'Juan M. Salas'
_publ_section_title
;
Solution and solid state coexistence of head--head and head--tail
isomers in dimeric Pd(II) and Pt(II) complexes of the type
[M2(a--a)2(µ-L-N3N4)2]2+ with a bridging triazolopyrimidine
ligand and chelating bidentate diamines
;
_journal_issue 24
_journal_name_full 'J. Chem. Soc., Dalton Trans.'
_journal_page_first 4740
_journal_page_last 4745
_journal_paper_doi 10.1039/b207263g
_journal_year 2002
_chemical_formula_sum 'C26 H29 Cl3 N16 O19 Pd2'
_chemical_formula_weight 1188.80
_space_group_IT_number 59
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall '-P 2ab 2a'
_symmetry_space_group_name_H-M 'P m m n :2'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary heavy
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-97
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_formula_units_Z 2
_cell_length_a 11.1799(14)
_cell_length_b 18.9400(18)
_cell_length_c 9.6374(8)
_cell_measurement_reflns_used 46
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 17.5
_cell_measurement_theta_min 12.5
_cell_volume 2040.7(4)
_computing_cell_refinement 'STADI4 (STOE, 1996)'
_computing_data_collection 'STADI4 (STOE, 1996)'
_computing_data_reduction 'X-RED (STOE, 1996)'
_computing_molecular_graphics 'SHELXTL PLUS'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature 293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type 'STOE STADI4 4-circle-diffractometer'
_diffrn_measurement_method
; Scan width (omega) = 1.05 - 1.25, scan ratio 2theta:omega = 1.00
I(Net) and sigma(I) calculated according to Blessing (1987)
;
_diffrn_radiation_collimation '0.8 mm'
_diffrn_radiation_detector 'NaI(Tl) scintillation counter'
_diffrn_radiation_monochromator 'planar graphite'
_diffrn_radiation_polarisn_norm 90
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0000
_diffrn_reflns_av_sigmaI/netI 0.0468
_diffrn_reflns_limit_h_max 15
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_k_max 26
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_l_max 13
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_number 3193
_diffrn_reflns_theta_full 30.00
_diffrn_reflns_theta_max 30.00
_diffrn_reflns_theta_min 2.11
_diffrn_standards_decay_% 3.7
_diffrn_standards_interval_time 60
_diffrn_standards_number 3
_exptl_absorpt_coefficient_mu 1.176
_exptl_absorpt_correction_T_max 0.6505
_exptl_absorpt_correction_T_min 0.5388
_exptl_absorpt_correction_type none
_exptl_crystal_colour yellow
_exptl_crystal_density_diffrn 1.935
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description prismatic
_exptl_crystal_F_000 1184
_exptl_crystal_size_max 0.60
_exptl_crystal_size_mid 0.50
_exptl_crystal_size_min 0.40
_refine_diff_density_max 0.858
_refine_diff_density_min -0.669
_refine_diff_density_rms 0.119
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.114
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 162
_refine_ls_number_reflns 3193
_refine_ls_number_restraints 12
_refine_ls_restrained_S_all 1.115
_refine_ls_R_factor_all 0.1404
_refine_ls_R_factor_gt 0.0821
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+10.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1705
_refine_ls_wR_factor_ref 0.2107
_reflns_number_gt 1900
_reflns_number_total 3193
_reflns_threshold_expression >2sigma(I)
_cod_data_source_file b207263g.txt
_cod_data_source_block compound6
_cod_original_sg_symbol_H-M 'P m m n'
_cod_database_code 1101085
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z'
'x+1/2, -y, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z'
'-x-1/2, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.39204(8) 0.2500 0.53000(8) 0.0569(3) Uani 1 2 d S . .
N1 N 0.3916(10) 0.4104(9) 0.8390(17) 0.075(4) Uiso 0.50 1 d PD A -1
C2 C 0.4428(11) 0.3648(11) 0.752(2) 0.069(7) Uiso 0.50 1 d PD A -1
H2 H 0.5283 0.3619 0.7445 0.082 Uiso 0.50 1 d PR A -1
N3 N 0.3718(10) 0.3220(7) 0.6749(14) 0.051(3) Uiso 0.50 1 d PD A -1
C3A C 0.2635(9) 0.3451(5) 0.7167(9) 0.046(2) Uiso 0.50 1 d PD A -1
N4 N 0.1558(10) 0.3287(7) 0.6722(14) 0.048(3) Uiso 0.50 1 d PD . -1
C5 C 0.0559(15) 0.3528(14) 0.738(3) 0.082(8) Uiso 0.50 1 d PD A -1
H5 H -0.0215 0.3345 0.7138 0.098 Uiso 0.50 1 d PR A -1
C6 C 0.0682(14) 0.4025(10) 0.840(2) 0.073(5) Uiso 0.50 1 d PD A -1
H6 H -0.0031 0.4187 0.8855 0.088 Uiso 0.50 1 d PR A -1
C7 C 0.1767(10) 0.4309(8) 0.8837(16) 0.080(5) Uiso 0.50 1 d PD A -1
O7 O 0.2073(10) 0.4767(6) 0.9664(12) 0.096(4) Uiso 0.50 1 d PD A -1
N8 N 0.2726(9) 0.3958(5) 0.8183(9) 0.058(3) Uiso 0.50 1 d PD A -1
N1P N 0.4419(6) 0.3179(4) 0.3814(6) 0.0691(17) Uani 1 1 d . A .
C2P C 0.4282(10) 0.3887(6) 0.3823(9) 0.090(3) Uani 1 1 d . . .
H2P H 0.3881 0.4104 0.4553 0.107 Uiso 1 1 d R A .
C3P C 0.4739(12) 0.4284(6) 0.2738(11) 0.118(4) Uani 1 1 d . A .
H3P H 0.4626 0.4770 0.2700 0.142 Uiso 1 1 d R . .
C4P C 0.5375(14) 0.3919(9) 0.1737(12) 0.144(6) Uani 1 1 d . . .
H4P H 0.5733 0.4180 0.1034 0.173 Uiso 1 1 d R A .
N5P N 0.5492(9) 0.3229(6) 0.1714(8) 0.109(3) Uani 1 1 d . A .
C6P C 0.4992(8) 0.2887(5) 0.2758(7) 0.081(3) Uani 1 1 d . . .
Cl1 Cl 0.2500 0.2500 0.0583(4) 0.0679(10) Uani 1 4 d S . .
O1Q O 0.3519(10) 0.2500 -0.0262(9) 0.096(3) Uani 1 2 d S . .
O2Q O 0.2500 0.1891(6) 0.1438(11) 0.126(4) Uani 1 2 d S . .
Cl2 Cl 0.2500 0.56295(19) 0.5095(4) 0.0891(10) Uani 1 2 d S . .
O3Q O 0.3488(9) 0.5628(5) 0.4235(9) 0.147(3) Uani 1 1 d . . .
O4Q O 0.2500 0.5034(6) 0.5949(11) 0.123(4) Uani 1 2 d S . .
O5Q O 0.2500 0.6234(7) 0.5939(15) 0.170(6) Uani 1 2 d S . .
O1W O 0.2500 0.5837(5) 0.1318(10) 0.118(4) Uani 1 2 d S . .
O2W O 0.1676(12) 0.7096(6) 0.0628(10) 0.086(3) Uani 0.50 1 d P . -1
O3W O 0.684(3) 0.2500 0.578(3) 0.170(11) Uiso 0.50 2 d SP . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pd 0.0615(5) 0.0675(5) 0.0418(4) 0.000 -0.0001(4) 0.000
N1P 0.078(4) 0.086(5) 0.044(3) 0.005(3) -0.001(3) -0.014(4)
C2P 0.112(8) 0.098(7) 0.059(5) 0.003(5) 0.005(5) -0.027(6)
C3P 0.176(12) 0.113(8) 0.066(6) 0.015(6) 0.008(7) -0.058(9)
C4P 0.170(13) 0.188(14) 0.073(7) 0.013(9) 0.019(8) -0.107(12)
N5P 0.117(7) 0.156(9) 0.054(4) -0.005(6) 0.021(4) -0.051(7)
C6P 0.074(5) 0.127(7) 0.042(4) -0.001(4) 0.004(4) -0.022(5)
Cl1 0.082(3) 0.076(2) 0.0450(19) 0.000 0.000 0.000
O1Q 0.123(8) 0.092(6) 0.074(5) 0.000 0.034(6) 0.000
O2Q 0.104(8) 0.163(10) 0.111(8) 0.082(8) 0.000 0.000
Cl2 0.120(3) 0.082(2) 0.0647(18) 0.0053(16) 0.000 0.000
O3Q 0.153(7) 0.167(8) 0.122(6) 0.015(6) 0.040(6) -0.015(7)
O4Q 0.162(10) 0.112(8) 0.096(7) 0.042(7) 0.000 0.000
O5Q 0.262(18) 0.110(9) 0.138(11) -0.038(9) 0.000 0.000
O1W 0.188(12) 0.088(7) 0.077(6) 0.010(5) 0.000 0.000
O2W 0.101(8) 0.103(8) 0.054(6) 0.004(6) -0.015(6) -0.007(7)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Pd N3 87.9(9) . 7_565 ?
N3 Pd N1P 170.2(4) . 7_565 ?
N3 Pd N1P 95.4(5) 7_565 7_565 ?
N3 Pd N1P 95.4(5) . . ?
N3 Pd N1P 170.2(4) 7_565 . ?
N1P Pd N1P 79.9(4) 7_565 . ?
N3 Pd N4 8.7(6) . 8_655 ?
N3 Pd N4 90.0(3) 7_565 8_655 ?
N1P Pd N4 174.5(5) 7_565 8_655 ?
N1P Pd N4 94.7(5) . 8_655 ?
N3 Pd N4 90.0(3) . 2 ?
N3 Pd N4 8.7(6) 7_565 2 ?
N1P Pd N4 94.7(5) 7_565 2 ?
N1P Pd N4 174.5(5) . 2 ?
N4 Pd N4 90.8(9) 8_655 2 ?
N3 Pd Pd 83.4(3) . 2 ?
N3 Pd Pd 83.4(3) 7_565 2 ?
N1P Pd Pd 106.2(2) 7_565 2 ?
N1P Pd Pd 106.2(2) . 2 ?
N4 Pd Pd 75.2(3) 8_655 2 ?
N4 Pd Pd 75.2(3) 2 2 ?
C2 N1 N8 101.2(11) . . ?
N1 C2 N3 118.7(10) . . ?
C3A N3 C2 99.6(7) . . ?
C3A N3 Pd 122.8(8) . . ?
C2 N3 Pd 137.5(8) . . ?
N4 C3A N3 130.4(8) . . ?
N4 C3A N8 117.6(10) . . ?
N3 C3A N8 111.9(8) . . ?
C3A N4 C5 121.4(12) . . ?
C3A N4 Pd 127.9(9) . 2 ?
C5 N4 Pd 109.4(9) . 2 ?
N4 C5 C6 118.8(17) . . ?
C5 C6 C7 124.8(18) . . ?
O7 C7 C6 135.5(12) . . ?
O7 C7 N8 114.3(11) . . ?
C6 C7 N8 110.2(12) . . ?
N1 N8 C3A 108.4(11) . . ?
N1 N8 C7 125.2(11) . . ?
C3A N8 C7 126.3(10) . . ?
C6P N1P C2P 118.4(8) . . ?
C6P N1P Pd 114.6(6) . . ?
C2P N1P Pd 127.0(6) . . ?
N1P C2P C3P 119.5(10) . . ?
C4P C3P C2P 116.4(12) . . ?
N5P C4P C3P 124.1(11) . . ?
C4P N5P C6P 115.6(10) . . ?
N5P C6P N1P 125.9(10) . . ?
N5P C6P C6P 119.3(6) . 7_565 ?
N1P C6P C6P 114.7(5) . 7_565 ?
O1Q Cl1 O1Q 108.9(9) 2 . ?
O1Q Cl1 O2Q 109.8(3) 2 2 ?
O1Q Cl1 O2Q 109.8(3) . 2 ?
O1Q Cl1 O2Q 109.8(3) 2 . ?
O1Q Cl1 O2Q 109.8(3) . . ?
O2Q Cl1 O2Q 108.9(11) 2 . ?
O3Q Cl2 O3Q 106.2(9) . 8_655 ?
O3Q Cl2 O4Q 110.6(5) . . ?
O3Q Cl2 O4Q 110.6(5) 8_655 . ?
O3Q Cl2 O5Q 110.5(6) . . ?
O3Q Cl2 O5Q 110.5(6) 8_655 . ?
O4Q Cl2 O5Q 108.5(8) . . ?
O7 O1W O2W 118.8(5) 1_554 . ?
O2W O2W O1W 108.0(7) 2_565 . ?
O2W O2W N5P 121.7(4) 2_565 4_465 ?
O1W O2W N5P 100.1(5) . 4_465 ?
O3W O3W O5Q 75.8(5) 2_655 5_666 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd N3 1.964(10) . ?
Pd N3 1.964(10) 7_565 ?
Pd N1P 2.004(6) 7_565 ?
Pd N1P 2.004(6) . ?
Pd N4 2.095(11) 8_655 ?
Pd N4 2.095(11) 2 ?
Pd Pd 3.1760(17) 2 ?
N1 C2 1.333(5) . ?
N1 N8 1.373(5) . ?
C2 N3 1.357(5) . ?
N3 C3A 1.349(5) . ?
C3A N4 1.315(5) . ?
C3A N8 1.375(5) . ?
N4 C5 1.362(5) . ?
N4 Pd 2.095(11) 2 ?
C5 C6 1.368(5) . ?
C6 C7 1.393(5) . ?
C7 O7 1.227(5) . ?
C7 N8 1.410(5) . ?
N1P C6P 1.323(10) . ?
N1P C2P 1.350(11) . ?
C2P C3P 1.385(12) . ?
C3P C4P 1.384(18) . ?
C4P N5P 1.314(16) . ?
N5P C6P 1.321(10) . ?
C6P C6P 1.466(19) 7_565 ?
Cl1 O1Q 1.400(9) 2 ?
Cl1 O1Q 1.400(9) . ?
Cl1 O2Q 1.417(10) 2 ?
Cl1 O2Q 1.417(10) . ?
Cl2 O3Q 1.381(9) . ?
Cl2 O3Q 1.381(9) 8_655 ?
Cl2 O4Q 1.397(10) . ?
Cl2 O5Q 1.404(12) . ?
O1W O7 2.622(15) 1_554 ?
O1W O2W 2.641(15) . ?
O2W O2W 2.39(3) 2_565 ?
O2W N5P 2.688(13) 4_465 ?
O3W O3W 1.47(6) 2_655 ?
O3W O5Q 3.01(2) 5_666 ?
|
1101086.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101086.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101086
loop_
_publ_author_name
'Mohammad Abul Haj'
'Miguel Quir\'os'
'Juan M. Salas'
_publ_section_title
;
Solution and solid state coexistence of head--head and head--tail
isomers in dimeric Pd(II) and Pt(II) complexes of the type
[M2(a--a)2(µ-L-N3N4)2]2+ with a bridging triazolopyrimidine
ligand and chelating bidentate diamines
;
_journal_issue 24
_journal_name_full 'J. Chem. Soc., Dalton Trans.'
_journal_page_first 4740
_journal_page_last 4745
_journal_paper_doi 10.1039/b207263g
_journal_year 2002
_chemical_formula_sum 'C26 H30 N18 O14 Pt2'
_chemical_formula_weight 1208.86
_space_group_IT_number 175
_symmetry_cell_setting hexagonal
_symmetry_space_group_name_Hall '-P 6'
_symmetry_space_group_name_H-M 'P 6/m'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-97
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 120.00
_cell_formula_units_Z 6
_cell_length_a 26.509(2)
_cell_length_b 26.509(2)
_cell_length_c 10.1184(13)
_cell_measurement_reflns_used 46
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 10.46
_cell_measurement_theta_min 2.19
_cell_volume 6157.9(10)
_computing_cell_refinement 'Siemens XSCANS'
_computing_data_collection 'Siemens XSCANS'
_computing_data_reduction 'Siemens SHELXTL'
_computing_molecular_graphics 'Siemens SHELXTL'
_computing_publication_material 'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature 293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type 'Siemens P4'
_diffrn_measurement_method '2\q/\w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0449
_diffrn_reflns_av_sigmaI/netI 0.0451
_diffrn_reflns_limit_h_max 27
_diffrn_reflns_limit_h_min -1
_diffrn_reflns_limit_k_max 1
_diffrn_reflns_limit_k_min -28
_diffrn_reflns_limit_l_max 10
_diffrn_reflns_limit_l_min -1
_diffrn_reflns_number 6833
_diffrn_reflns_theta_full 22.51
_diffrn_reflns_theta_max 22.51
_diffrn_reflns_theta_min 1.54
_diffrn_standards_decay_% 8.66
_diffrn_standards_interval_count 97
_diffrn_standards_number 3
_exptl_absorpt_coefficient_mu 6.891
_exptl_absorpt_correction_T_max 0.3788
_exptl_absorpt_correction_T_min 0.3313
_exptl_absorpt_correction_type psi-scan
_exptl_crystal_colour orange
_exptl_crystal_density_diffrn 1.956
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description 'hexagonal blocks'
_exptl_crystal_F_000 3480
_exptl_crystal_size_max 0.25
_exptl_crystal_size_mid 0.1
_exptl_crystal_size_min 0.1
_refine_diff_density_max 1.385
_refine_diff_density_min -1.012
_refine_diff_density_rms 0.193
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.137
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 262
_refine_ls_number_reflns 2876
_refine_ls_number_restraints 20
_refine_ls_restrained_S_all 1.133
_refine_ls_R_factor_all 0.0782
_refine_ls_R_factor_gt 0.0494
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0750P)^2^+60.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1524
_refine_ls_wR_factor_ref 0.1703
_reflns_number_gt 2065
_reflns_number_total 2876
_reflns_threshold_expression >2sigma(I)
_cod_data_source_file b207263g.txt
_cod_data_source_block compound7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' tag value 'psi-scans' was replaced
with 'psi-scan' value.
Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana
;
_cod_original_cell_volume 6158.0(11)
_cod_database_code 1101086
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z'
'y, -x+y, z'
'x-y, x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt 0.42599(2) 0.13539(2) 0.34379(7) 0.0465(3) Uani 1 1 d . . .
N1A N 0.6065(11) 0.2151(12) 0.6729(16) 0.057(6) Uiso 0.50 1 d PD . .
C2A C 0.5528(10) 0.1896(17) 0.722(3) 0.056(6) Uiso 0.50 1 d PD . .
H2A H 0.5456 0.1847 0.8153 0.068 Uiso 0.50 1 d PR . .
N3A N 0.5088(10) 0.1737(12) 0.6346(19) 0.036(3) Uiso 0.50 1 d PD . .
C3AA C 0.5369(5) 0.1877(7) 0.5175(18) 0.032(5) Uiso 0.50 1 d PD . .
N4A N 0.5155(10) 0.1819(12) 0.3972(19) 0.036(3) Uiso 0.50 1 d PD . .
C5A C 0.5550(11) 0.2019(17) 0.297(3) 0.056(6) Uiso 0.50 1 d PD . .
H5A H 0.5404 0.1903 0.2088 0.068 Uiso 0.50 1 d PR . .
C6A C 0.6141(12) 0.2320(15) 0.314(2) 0.057(6) Uiso 0.50 1 d PD . .
H6A H 0.6387 0.2505 0.2395 0.068 Uiso 0.50 1 d PR . .
C7A C 0.6387(8) 0.2389(10) 0.4392(19) 0.047(7) Uiso 0.50 1 d PD . .
O7A O 0.6909(6) 0.2632(6) 0.472(2) 0.049(5) Uiso 0.50 1 d P . .
N8A N 0.5960(5) 0.2142(7) 0.5391(16) 0.039(5) Uiso 0.50 1 d PD . .
N1B N 0.432(2) -0.0154(15) 0.6746(16) 0.070(6) Uiso 0.50 1 d PD . .
C2B C 0.423(2) 0.0252(17) 0.729(3) 0.060(6) Uiso 0.50 1 d PD . .
H2B H 0.4220 0.0313 0.8221 0.072 Uiso 0.50 1 d PR . .
N3B N 0.4224(15) 0.0610(13) 0.634(2) 0.040(3) Uiso 0.50 1 d PD . .
C3AB C 0.4244(8) 0.0383(6) 0.516(2) 0.033(5) Uiso 0.50 1 d PD . .
N4B N 0.4240(15) 0.0561(13) 0.395(2) 0.040(3) Uiso 0.50 1 d PD . .
C5B C 0.430(2) 0.0250(17) 0.294(4) 0.060(6) Uiso 0.50 1 d PD . .
H5B H 0.4324 0.0393 0.2060 0.072 Uiso 0.50 1 d PR . .
C6B C 0.428(2) -0.0270(17) 0.313(3) 0.070(6) Uiso 0.50 1 d PD . .
H6B H 0.4254 -0.0498 0.2375 0.084 Uiso 0.50 1 d PR . .
C7B C 0.4311(11) -0.0462(9) 0.439(2) 0.048(7) Uiso 0.50 1 d PD . .
O7B O 0.4327(7) -0.0907(7) 0.469(2) 0.063(6) Uiso 0.50 1 d P . .
N8B N 0.4279(7) -0.0111(6) 0.5395(16) 0.037(5) Uiso 0.50 1 d PD . .
N1P N 0.3408(5) 0.0990(5) 0.2934(13) 0.053(3) Uani 1 1 d . . .
C2P C 0.3005(6) 0.0443(7) 0.3095(17) 0.065(5) Uani 1 1 d . . .
H2P H 0.3081 0.0174 0.3507 0.077 Uiso 1 1 d R . .
C3P C 0.2460(8) 0.0293(9) 0.261(2) 0.084(6) Uani 1 1 d . . .
H3P H 0.2162 -0.0093 0.2646 0.101 Uiso 1 1 d R . .
C4P C 0.2357(8) 0.0683(10) 0.207(2) 0.093(7) Uani 1 1 d . . .
H4P H 0.1977 0.0567 0.1819 0.111 Uiso 1 1 d R . .
N5P N 0.2766(6) 0.1244(7) 0.1919(16) 0.082(5) Uani 1 1 d . . .
C6P C 0.3273(6) 0.1371(7) 0.2395(17) 0.059(4) Uani 1 1 d . . .
C7P C 0.3755(7) 0.1989(7) 0.2352(16) 0.056(4) Uani 1 1 d . . .
N8P N 0.3643(6) 0.2374(6) 0.1857(15) 0.070(4) Uani 1 1 d . . .
C9P C 0.4058(9) 0.2903(9) 0.1882(18) 0.084(6) Uani 1 1 d . . .
H9P H 0.3985 0.3184 0.1524 0.101 Uiso 1 1 d R . .
C10P C 0.4642(8) 0.3091(8) 0.242(2) 0.083(6) Uani 1 1 d . . .
H10P H 0.4941 0.3478 0.2438 0.100 Uiso 1 1 d R . .
C11P C 0.4702(8) 0.2625(7) 0.2942(19) 0.071(5) Uani 1 1 d . . .
H11P H 0.5053 0.2698 0.3313 0.085 Uiso 1 1 d R . .
N12P N 0.4254(5) 0.2078(5) 0.2907(14) 0.053(3) Uani 1 1 d . . .
N1N N 0.4482(11) 0.1563(14) 0.0000 0.078(7) Uani 1 2 d S . .
O1N O 0.3934(10) 0.1351(9) 0.0000 0.093(6) Uani 1 2 d S . .
O2N O 0.4635(11) 0.1188(12) 0.0000 0.120(8) Uani 1 2 d S . .
O3N O 0.4815(12) 0.2069(10) 0.0000 0.147(11) Uani 1 2 d S . .
N2N N 0.3296(15) 0.2368(17) 0.5000 0.102(9) Uani 1 2 d S . .
O4N O 0.3371(14) 0.1970(14) 0.5000 0.162(13) Uani 1 2 d S . .
O5N O 0.2759(16) 0.2186(13) 0.5000 0.164(11) Uani 1 2 d S . .
O6N O 0.3579(11) 0.2888(12) 0.5000 0.170(14) Uani 1 2 d S . .
O1W O 0.2650(9) 0.2095(9) 0.0000 0.105(6) Uiso 1 2 d S . .
O2W O 0.3368(10) 0.0066(9) 0.0000 0.118(7) Uiso 1 2 d S . .
O3W O 0.5711(17) 0.3222(18) 0.0000 0.191(16) Uiso 0.80 2 d SP . .
O4W O 0.5831(17) 0.1359(17) 0.0000 0.181(15) Uiso 0.80 2 d SP . .
O5W O 0.1525(15) 0.1163(15) 0.0000 0.159(12) Uiso 0.80 2 d SP . .
O6W O 0.1138(16) 0.0844(17) 0.274(4) 0.159(14) Uiso 0.50 1 d P . .
O7W O 0.184(2) 0.113(2) 0.5000 0.19(2) Uiso 0.60 2 d SP . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pt 0.0422(4) 0.0478(4) 0.0519(4) 0.0007(3) 0.0027(3) 0.0244(3)
N1P 0.037(7) 0.062(8) 0.058(8) 0.000(7) 0.002(6) 0.023(7)
C2P 0.039(9) 0.060(10) 0.078(14) 0.001(9) 0.001(8) 0.013(8)
C3P 0.072(12) 0.082(13) 0.087(15) -0.003(12) -0.022(12) 0.029(10)
C4P 0.057(11) 0.110(17) 0.101(17) -0.013(14) -0.039(12) 0.034(12)
N5P 0.066(10) 0.079(11) 0.092(13) 0.011(9) -0.017(9) 0.030(9)
C6P 0.048(9) 0.081(12) 0.056(11) -0.012(10) -0.003(9) 0.039(9)
C7P 0.067(10) 0.058(10) 0.052(11) 0.002(9) 0.006(9) 0.038(9)
N8P 0.070(9) 0.059(9) 0.091(13) 0.003(8) -0.008(8) 0.040(8)
C9P 0.123(17) 0.102(16) 0.069(14) 0.019(11) -0.010(12) 0.088(15)
C10P 0.096(14) 0.077(12) 0.095(16) 0.015(12) -0.004(13) 0.057(11)
C11P 0.070(11) 0.064(11) 0.083(13) 0.012(10) 0.016(10) 0.037(10)
N12P 0.049(7) 0.053(7) 0.064(9) -0.002(7) -0.002(7) 0.031(6)
N1N 0.068(15) 0.13(2) 0.031(12) 0.000 0.000 0.046(16)
O1N 0.113(16) 0.142(17) 0.058(12) 0.000 0.000 0.089(15)
O2N 0.124(19) 0.16(2) 0.089(17) 0.000 0.000 0.077(19)
O3N 0.15(2) 0.076(14) 0.12(2) 0.000 0.000 -0.008(16)
N2N 0.12(2) 0.17(3) 0.074(17) 0.000 0.000 0.12(3)
O4N 0.29(4) 0.28(3) 0.068(15) 0.000 0.000 0.26(3)
O5N 0.18(3) 0.18(3) 0.18(3) 0.000 0.000 0.13(3)
O6N 0.13(2) 0.102(19) 0.24(4) 0.000 0.000 0.022(18)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3A Pt N3B 89.2(13) 10_556 10_556 ?
N3A Pt N12P 94.5(9) 10_556 . ?
N3B Pt N12P 170.6(8) 10_556 . ?
N3A Pt N1P 171.7(7) 10_556 . ?
N3B Pt N1P 94.0(10) 10_556 . ?
N12P Pt N1P 81.2(5) . . ?
N3B Pt N4A 91.9(12) 10_556 . ?
N12P Pt N4A 93.0(8) . . ?
N1P Pt N4A 174.1(8) . . ?
N3A Pt N4B 87.2(12) 10_556 . ?
N12P Pt N4B 177.7(9) . . ?
N1P Pt N4B 96.9(10) . . ?
N4A Pt N4B 88.9(12) . . ?
C2A N1A N8A 102(2) . . ?
N1A C2A N3A 117(3) . . ?
C3AA N3A C2A 103(2) . . ?
N4A C3AA N3A 129.2(12) . . ?
N4A C3AA N8A 121.3(18) . . ?
N3A C3AA N8A 109.4(17) . . ?
C3AA N4A C5A 116(3) . . ?
C3AA N4A Pt 126.4(16) . . ?
C5A N4A Pt 117.1(17) . . ?
N4A C5A C6A 124(3) . . ?
C5A C6A C7A 121(3) . . ?
O7A C7A C6A 129.7(19) . . ?
O7A C7A N8A 118.2(18) . . ?
C6A C7A N8A 112.1(19) . . ?
C3AA N8A N1A 109.4(17) . . ?
C3AA N8A C7A 124.5(15) . . ?
N1A N8A C7A 126.0(15) . . ?
C2B N1B N8B 107(3) . . ?
N1B C2B N3B 110(3) . . ?
C3AB N3B C2B 107(3) . . ?
N4B C3AB N3B 131.0(13) . . ?
N4B C3AB N8B 121(2) . . ?
N3B C3AB N8B 108.0(19) . . ?
C3AB N4B C5B 117(3) . . ?
C3AB N4B Pt 125.1(19) . . ?
C5B N4B Pt 117.2(19) . . ?
N4B C5B C6B 123(4) . . ?
C5B C6B C7B 121(3) . . ?
O7B C7B C6B 128(2) . . ?
O7B C7B N8B 120(2) . . ?
C6B C7B N8B 112(2) . . ?
C3AB N8B N1B 106.8(19) . . ?
C3AB N8B C7B 124.0(16) . . ?
N1B N8B C7B 129.0(17) . . ?
C2P N1P C6P 120.4(13) . . ?
C2P N1P Pt 126.3(11) . . ?
C6P N1P Pt 113.4(10) . . ?
N1P C2P C3P 115.5(16) . . ?
C4P C3P C2P 121.3(18) . . ?
C3P C4P N5P 123.3(17) . . ?
C6P N5P C4P 113.8(16) . . ?
N5P C6P N1P 125.6(15) . . ?
N5P C6P C7P 118.7(15) . . ?
N1P C6P C7P 115.6(13) . . ?
N8P C7P N12P 128.0(15) . . ?
N8P C7P C6P 117.8(14) . . ?
N12P C7P C6P 114.1(13) . . ?
C9P N8P C7P 116.4(15) . . ?
N8P C9P C10P 124.1(15) . . ?
C11P C10P C9P 113.4(17) . . ?
N12P C11P C10P 120.5(17) . . ?
C11P N12P C7P 117.5(14) . . ?
C11P N12P Pt 127.2(11) . . ?
C7P N12P Pt 115.0(10) . . ?
O3N N1N O2N 123(3) . . ?
O3N N1N O1N 123(3) . . ?
O2N N1N O1N 114(3) . . ?
O4N N2N O6N 139(4) . . ?
O4N N2N O5N 109(4) . . ?
O6N N2N O5N 112(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt N3A 1.92(2) 10_556 ?
Pt N3B 1.94(3) 10_556 ?
Pt N12P 2.000(12) . ?
Pt N1P 2.027(11) . ?
Pt N4A 2.12(2) . ?
Pt N4B 2.14(3) . ?
Pt Pt 3.1612(14) 10_556 ?
N1A C2A 1.329(5) . ?
N1A N8A 1.380(5) . ?
C2A N3A 1.351(5) . ?
N3A C3AA 1.349(5) . ?
C3AA N4A 1.319(5) . ?
C3AA N8A 1.377(5) . ?
N4A C5A 1.361(5) . ?
C5A C6A 1.369(5) . ?
C6A C7A 1.390(5) . ?
C7A O7A 1.25(2) . ?
C7A N8A 1.409(5) . ?
N1B C2B 1.329(5) . ?
N1B N8B 1.380(5) . ?
C2B N3B 1.352(5) . ?
N3B C3AB 1.348(5) . ?
C3AB N4B 1.318(5) . ?
C3AB N8B 1.377(5) . ?
N4B C5B 1.361(5) . ?
C5B C6B 1.368(5) . ?
C6B C7B 1.390(5) . ?
C7B O7B 1.24(3) . ?
C7B N8B 1.409(5) . ?
N1P C2P 1.313(18) . ?
N1P C6P 1.344(19) . ?
C2P C3P 1.38(2) . ?
C3P C4P 1.31(3) . ?
C4P N5P 1.34(2) . ?
N5P C6P 1.304(19) . ?
C6P C7P 1.49(2) . ?
C7P N8P 1.300(18) . ?
C7P N12P 1.345(18) . ?
N8P C9P 1.28(2) . ?
C9P C10P 1.48(2) . ?
C10P C11P 1.42(2) . ?
C11P N12P 1.340(19) . ?
N1N O3N 1.18(3) . ?
N1N O2N 1.25(3) . ?
N1N O1N 1.27(3) . ?
N2N O4N 1.17(3) . ?
N2N O6N 1.19(3) . ?
N2N O5N 1.26(4) . ?
|
1101087.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101087.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101087
loop_
_publ_author_name
'Jos\'e M. Seco'
'Mar\'ia J. Gonz\'alez Garmendia'
'Miguel Quir\'os'
_journal_name_full 'Journal of Coordination Chemistry'
_journal_page_first 345
_journal_page_last 351
_journal_paper_doi 10.1080/00958970211891
_journal_volume 55
_journal_year 2002
_chemical_formula_sum 'C36 H24 Cu F12 N6 P2'
_chemical_formula_weight 894.09
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90.00
_cell_angle_beta 94.382(9)
_cell_angle_gamma 90.00
_cell_formula_units_Z 12
_cell_length_a 54.836(8)
_cell_length_b 15.9230(10)
_cell_length_c 12.2990(10)
_cell_measurement_temperature 293(2)
_cell_volume 10707.5(19)
_diffrn_ambient_temperature 293(2)
_exptl_crystal_density_diffrn 1.664
_refine_ls_R_factor_obs 0.0883
_refine_ls_wR_factor_obs 0.2557
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.
Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius
;
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_database_code 1101087
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y, -z-1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z-1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0551(9) 0.0490(9) 0.0432(8) 0.0020(6) 0.0142(6) -0.0047(6)
N1A 0.059(6) 0.087(8) 0.044(6) 0.012(6) 0.014(5) 0.005(6)
C2A 0.051(7) 0.086(9) 0.038(6) 0.010(6) 0.017(5) -0.017(7)
C3A 0.058(7) 0.056(7) 0.041(6) -0.001(5) 0.015(6) -0.012(6)
N4A 0.059(6) 0.062(6) 0.046(6) 0.001(5) 0.006(5) -0.003(5)
C5A 0.069(9) 0.069(9) 0.075(9) 0.006(7) 0.017(7) 0.015(7)
C6A 0.069(9) 0.066(9) 0.108(13) 0.008(9) 0.026(9) 0.006(7)
C7A 0.111(13) 0.050(8) 0.097(12) -0.010(8) 0.057(10) -0.007(8)
C8A 0.075(9) 0.056(8) 0.067(9) 0.006(7) 0.029(7) -0.012(7)
C9A 0.104(12) 0.080(10) 0.051(8) -0.015(7) 0.018(8) -0.023(9)
C10A 0.091(11) 0.113(13) 0.044(8) 0.003(8) 0.001(7) -0.033(10)
C11A 0.060(8) 0.107(11) 0.044(7) 0.013(8) 0.000(6) -0.033(8)
C12A 0.066(10) 0.136(15) 0.057(9) 0.023(10) -0.010(7) -0.025(10)
C13A 0.056(9) 0.123(14) 0.080(11) 0.030(10) 0.004(8) -0.004(9)
C14A 0.056(8) 0.105(12) 0.073(9) 0.033(8) 0.017(7) -0.005(8)
N1B 0.052(6) 0.049(6) 0.057(6) 0.002(5) 0.000(5) 0.008(5)
C2B 0.073(9) 0.076(9) 0.043(7) -0.004(6) 0.009(6) 0.007(7)
C3B 0.058(7) 0.044(6) 0.046(7) -0.002(5) 0.004(5) 0.019(5)
N4B 0.053(6) 0.049(6) 0.049(6) -0.005(4) 0.010(5) 0.001(4)
C5B 0.059(8) 0.066(8) 0.065(8) 0.012(6) 0.009(6) -0.001(6)
C6B 0.071(9) 0.056(8) 0.091(11) 0.006(7) 0.029(8) -0.005(6)
C7B 0.107(12) 0.063(9) 0.069(10) 0.001(7) 0.040(9) -0.012(8)
C8B 0.101(11) 0.046(7) 0.050(8) 0.007(5) 0.020(7) 0.011(7)
C9B 0.142(15) 0.057(9) 0.052(9) 0.009(6) 0.012(9) 0.000(9)
C10B 0.129(15) 0.062(9) 0.064(10) -0.009(7) -0.014(9) 0.006(9)
C11B 0.077(9) 0.041(7) 0.068(9) -0.010(6) -0.020(7) 0.025(6)
C12B 0.074(11) 0.101(12) 0.088(12) -0.012(10) -0.025(9) 0.037(9)
C13B 0.054(9) 0.093(12) 0.111(13) -0.027(10) -0.008(9) 0.023(8)
C14B 0.057(8) 0.091(10) 0.075(9) -0.020(8) 0.013(7) -0.025(7)
N1C 0.056(6) 0.056(6) 0.056(6) 0.004(5) 0.015(5) 0.007(5)
C2C 0.038(6) 0.060(8) 0.059(7) 0.008(6) -0.013(5) -0.002(5)
C3C 0.037(6) 0.063(8) 0.048(7) 0.015(6) -0.007(5) 0.000(5)
N4C 0.051(6) 0.056(7) 0.060(6) 0.006(5) 0.008(5) -0.001(5)
C5C 0.064(8) 0.080(9) 0.079(9) -0.002(8) 0.031(7) -0.010(7)
C6C 0.064(9) 0.141(17) 0.068(10) 0.022(10) 0.024(7) 0.003(10)
C7C 0.064(9) 0.109(13) 0.081(11) 0.044(10) 0.016(8) -0.011(9)
C8C 0.052(8) 0.082(10) 0.074(9) 0.030(8) -0.001(7) -0.012(7)
C9C 0.071(10) 0.073(11) 0.103(12) 0.042(9) -0.001(9) -0.015(8)
C10C 0.076(10) 0.051(8) 0.118(13) 0.030(9) -0.023(10) -0.005(7)
C11C 0.064(8) 0.051(8) 0.082(10) 0.002(7) -0.009(7) -0.007(6)
C12C 0.076(9) 0.060(9) 0.097(11) -0.018(8) -0.021(8) 0.023(7)
C13C 0.081(10) 0.076(10) 0.068(9) -0.005(8) 0.011(7) 0.019(8)
C14C 0.060(8) 0.067(9) 0.060(8) -0.008(6) 0.003(6) -0.005(6)
Cu2 0.0555(12) 0.0520(12) 0.0374(11) 0.000 0.0081(8) 0.000
N1D 0.069(7) 0.068(7) 0.042(6) 0.005(5) 0.007(5) 0.014(5)
C2D 0.076(8) 0.047(7) 0.039(6) -0.007(5) 0.006(6) 0.011(6)
C3D 0.072(8) 0.051(7) 0.049(7) 0.001(6) 0.006(6) -0.010(6)
N4D 0.080(8) 0.067(7) 0.050(6) -0.002(5) -0.003(5) -0.009(6)
C5D 0.093(11) 0.067(9) 0.073(9) 0.005(7) -0.012(8) -0.020(8)
C6D 0.092(11) 0.094(12) 0.110(13) 0.015(10) -0.006(10) -0.058(10)
C7D 0.112(13) 0.111(14) 0.074(11) 0.018(9) 0.004(10) -0.037(11)
C8D 0.106(12) 0.072(9) 0.049(8) 0.012(7) 0.005(8) 0.002(8)
C9D 0.141(15) 0.107(13) 0.047(9) 0.020(8) 0.003(9) -0.039(12)
C10D 0.111(13) 0.101(12) 0.048(8) 0.004(8) -0.008(8) 0.009(10)
C11D 0.061(8) 0.060(8) 0.057(8) -0.014(6) 0.004(6) 0.009(6)
C12D 0.056(8) 0.075(9) 0.066(9) -0.019(7) 0.004(6) 0.013(7)
C13D 0.054(8) 0.093(11) 0.077(10) -0.017(9) 0.011(7) 0.016(7)
C14D 0.071(9) 0.079(10) 0.065(9) -0.011(7) 0.025(7) -0.016(7)
C3F 0.047(6) 0.059(7) 0.046(6) 0.005(6) -0.007(5) 0.002(5)
N4F 0.048(6) 0.073(7) 0.048(6) -0.004(5) 0.010(5) -0.004(5)
C5F 0.049(7) 0.119(13) 0.058(8) 0.001(8) 0.008(6) 0.014(8)
C6F 0.050(9) 0.161(19) 0.073(10) 0.021(12) 0.020(7) -0.009(10)
C7F 0.058(9) 0.133(16) 0.086(12) 0.050(11) -0.006(8) -0.032(10)
C8F 0.056(8) 0.085(11) 0.082(10) 0.031(8) -0.013(7) 0.003(7)
C9F 0.096(13) 0.042(7) 0.128(16) 0.012(8) -0.016(9) -0.024(8)
P1 0.068(2) 0.066(2) 0.048(2) -0.0001(15) 0.009(2) 0.004(2)
F11 0.063(5) 0.118(7) 0.105(7) 0.036(5) 0.011(4) 0.001(5)
F12 0.067(5) 0.088(6) 0.106(6) -0.002(5) 0.004(4) 0.010(4)
F13 0.123(7) 0.143(8) 0.051(5) -0.006(5) 0.011(5) -0.010(6)
F14 0.116(7) 0.152(9) 0.047(4) -0.005(5) 0.003(4) 0.017(6)
F15 0.136(8) 0.067(6) 0.119(8) 0.002(5) -0.005(6) -0.014(5)
F16 0.114(7) 0.061(5) 0.115(7) 0.010(4) 0.028(6) 0.013(4)
P2 0.067(3) 0.177(5) 0.060(2) 0.007(3) 0.008(2) -0.003(3)
F21 0.155(10) 0.240(15) 0.063(6) 0.002(7) 0.019(6) -0.018(10)
F22 0.100(8) 0.464(28) 0.070(7) 0.023(11) 0.008(6) -0.028(12)
F23 0.241(17) 0.230(18) 0.166(13) -0.035(12) 0.107(13) -0.085(15)
F24 0.218(17) 0.271(21) 0.190(15) -0.081(14) 0.052(12) -0.163(17)
F25 0.141(11) 0.233(17) 0.145(11) 0.001(11) 0.028(9) 0.065(11)
F26 0.211(16) 0.472(36) 0.229(18) 0.213(22) 0.145(14) 0.200(21)
P3 0.072(2) 0.089(3) 0.077(3) 0.011(2) -0.001(2) 0.006(2)
F31 0.144(10) 0.231(14) 0.079(7) 0.033(8) -0.001(6) 0.047(10)
F32 0.187(12) 0.207(14) 0.086(7) -0.044(8) -0.011(7) 0.018(11)
F33 0.206(13) 0.165(12) 0.134(10) 0.007(9) 0.019(9) -0.081(11)
F34 0.143(12) 0.144(12) 0.440(31) 0.012(16) 0.069(15) -0.054(10)
F35 0.161(11) 0.181(12) 0.109(8) -0.014(8) -0.027(7) 0.080(9)
F36 0.142(10) 0.203(15) 0.185(13) 0.039(11) 0.036(9) 0.091(10)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu1 Cu 0.16535(2) 0.26722(8) 0.41685(10) 0.0486(5) Uani 1 d . .
N1A N 0.1330(2) 0.2666(7) 0.2884(8) 0.063(3) Uani 1 d . .
C2A C 0.1355(2) 0.2029(9) 0.2193(9) 0.058(3) Uani 1 d . .
C3A C 0.1549(2) 0.1442(7) 0.2448(9) 0.051(3) Uani 1 d . .
N4A N 0.1694(2) 0.1569(6) 0.3345(7) 0.056(2) Uani 1 d . .
C5A C 0.1882(2) 0.1048(9) 0.3612(11) 0.071(4) Uani 1 d . .
H5A H 0.1981(2) 0.1148(9) 0.4248(11) 0.100 Uiso 1 d R .
C6A C 0.1934(3) 0.0370(9) 0.2966(14) 0.080(4) Uani 1 d . .
H6A H 0.2063(3) 0.0003(9) 0.3155(14) 0.100 Uiso 1 d R .
C7A C 0.1782(3) 0.0271(9) 0.2013(14) 0.083(5) Uani 1 d . .
H7A H 0.1815(3) -0.0162(9) 0.1539(14) 0.100 Uiso 1 d R .
C8A C 0.1584(2) 0.0789(8) 0.1743(11) 0.065(3) Uani 1 d . .
C9A C 0.1418(3) 0.0681(10) 0.0772(11) 0.078(4) Uani 1 d . .
H9A H 0.1437(3) 0.0225(10) 0.0313(11) 0.100 Uiso 1 d R .
C10A C 0.1236(3) 0.1236(11) 0.0532(11) 0.083(5) Uani 1 d . .
H10A H 0.1133(3) 0.1162(11) -0.0097(11) 0.100 Uiso 1 d R .
C11A C 0.1200(2) 0.1919(10) 0.1215(10) 0.071(4) Uani 1 d . .
C12A C 0.1022(3) 0.2538(13) 0.0982(12) 0.087(5) Uani 1 d . .
H12A H 0.0916(3) 0.2482(13) 0.0357(12) 0.100 Uiso 1 d R .
C13A C 0.0996(3) 0.3218(12) 0.1642(13) 0.087(5) Uani 1 d . .
H13A H 0.0882(3) 0.3639(12) 0.1472(13) 0.100 Uiso 1 d R .
C14A C 0.1158(2) 0.3239(10) 0.2608(11) 0.077(4) Uani 1 d . .
H14A H 0.1142(2) 0.3684(10) 0.3086(11) 0.100 Uiso 1 d R .
N1B N 0.1980(2) 0.2657(6) 0.5463(8) 0.053(2) Uani 1 d . .
C2B C 0.1913(2) 0.2329(9) 0.6403(10) 0.064(3) Uani 1 d . .
C3B C 0.1663(2) 0.2048(7) 0.6408(9) 0.049(3) Uani 1 d . .
N4B N 0.1522(2) 0.2073(6) 0.5471(7) 0.050(2) Uani 1 d . .
C5B C 0.1295(2) 0.1760(8) 0.5430(10) 0.063(3) Uani 1 d . .
H5B H 0.1195(2) 0.1804(8) 0.4787(10) 0.100 Uiso 1 d R .
C6B C 0.1203(3) 0.1361(8) 0.6351(12) 0.071(4) Uani 1 d . .
H6B H 0.1050(3) 0.1106(8) 0.6304(12) 0.100 Uiso 1 d R .
C7B C 0.1348(3) 0.1367(9) 0.7312(12) 0.078(4) Uani 1 d . .
H7B H 0.1286(3) 0.1156(9) 0.7939(12) 0.100 Uiso 1 d R .
C8B C 0.1589(3) 0.1683(7) 0.7373(10) 0.065(3) Uani 1 d . .
C9B C 0.1739(4) 0.1671(9) 0.8328(11) 0.083(5) Uani 1 d . .
H9B H 0.1679(4) 0.1485(9) 0.8974(11) 0.100 Uiso 1 d R .
C10B C 0.1974(4) 0.1937(9) 0.8317(12) 0.086(5) Uani 1 d . .
H10B H 0.2078(4) 0.1889(9) 0.8948(12) 0.100 Uiso 1 d R .
C11B C 0.2064(3) 0.2283(7) 0.7366(11) 0.063(4) Uani 1 d . .
C12B C 0.2305(3) 0.2635(11) 0.7320(15) 0.090(5) Uani 1 d . .
H12B H 0.2413(3) 0.2639(11) 0.7941(15) 0.100 Uiso 1 d R .
C13B C 0.2374(3) 0.2953(10) 0.6395(15) 0.087(5) Uani 1 d . .
H13B H 0.2531(3) 0.3170(10) 0.6359(15) 0.100 Uiso 1 d R .
C14B C 0.2209(2) 0.2960(9) 0.5471(12) 0.074(4) Uani 1 d . .
H14B H 0.2259(2) 0.3184(9) 0.4827(12) 0.100 Uiso 1 d R .
N1C N 0.1571(2) 0.3868(6) 0.4671(8) 0.056(2) Uani 1 d . .
C2C C 0.1671(2) 0.4455(7) 0.4045(9) 0.053(3) Uani 1 d . .
C3C C 0.1815(2) 0.4177(8) 0.3203(9) 0.050(3) Uani 1 d . .
N4C N 0.1843(2) 0.3347(6) 0.3084(8) 0.056(2) Uani 1 d . .
C5C C 0.1981(2) 0.3067(10) 0.2289(11) 0.073(4) Uani 1 d . .
H5C H 0.2000(2) 0.2492(10) 0.2199(11) 0.100 Uiso 1 d R .
C6C C 0.2093(3) 0.3610(13) 0.1610(12) 0.090(5) Uani 1 d . .
H6C H 0.2188(3) 0.3400(13) 0.1079(12) 0.100 Uiso 1 d R .
C7C C 0.2063(3) 0.4433(12) 0.1720(12) 0.084(5) Uani 1 d . .
H7C H 0.2138(3) 0.4801(12) 0.1262(12) 0.100 Uiso 1 d R .
C8C C 0.1921(2) 0.4744(9) 0.2516(11) 0.070(4) Uani 1 d . .
C9C C 0.1880(3) 0.5619(10) 0.2707(14) 0.083(5) Uani 1 d . .
H9C H 0.1951(3) 0.6011(10) 0.2271(14) 0.100 Uiso 1 d R .
C10C C 0.1742(3) 0.5897(9) 0.3492(14) 0.083(5) Uani 1 d . .
H10C H 0.1716(3) 0.6469(9) 0.3576(14) 0.100 Uiso 1 d R .
C11C C 0.1637(2) 0.5305(8) 0.4204(11) 0.066(4) Uani 1 d . .
C12C C 0.1486(3) 0.5533(9) 0.5044(13) 0.079(4) Uani 1 d . .
H12C H 0.1452(3) 0.6097(9) 0.5157(13) 0.100 Uiso 1 d R .
C13C C 0.1391(3) 0.4949(10) 0.5675(12) 0.075(4) Uani 1 d . .
H13C H 0.1296(3) 0.5104(10) 0.6239(12) 0.100 Uiso 1 d R .
C14C C 0.1436(2) 0.4109(8) 0.5471(10) 0.063(3) Uani 1 d . .
H14C H 0.1371(2) 0.3702(8) 0.5906(10) 0.100 Uiso 1 d R .
Cu2 Cu 0.0000 0.28616(12) 0.2500 0.0481(6) Uani 1 d S .
N1D N 0.0321(2) 0.2805(6) 0.3643(7) 0.060(3) Uani 1 d . .
C2D C 0.0286(2) 0.2255(7) 0.4471(9) 0.054(3) Uani 1 d . .
C3D C 0.0061(2) 0.1821(7) 0.4470(9) 0.057(3) Uani 1 d . .
N4D N -0.0106(2) 0.1986(7) 0.3632(8) 0.066(3) Uani 1 d . .
C5D C -0.0320(3) 0.1599(9) 0.3603(12) 0.079(4) Uani 1 d . .
H5D H -0.0436(3) 0.1704(9) 0.3027(12) 0.100 Uiso 1 d R .
C6D C -0.0376(3) 0.1038(10) 0.4415(14) 0.099(5) Uani 1 d . .
H6D H -0.0529(3) 0.0784(10) 0.4376(14) 0.100 Uiso 1 d R .
C7D C -0.0210(3) 0.0849(11) 0.5270(13) 0.099(5) Uani 1 d . .
H7D H -0.0246(3) 0.0461(11) 0.5800(13) 0.100 Uiso 1 d R .
C8D C 0.0018(3) 0.1268(9) 0.5315(10) 0.076(4) Uani 1 d . .
C9D C 0.0204(4) 0.1156(11) 0.6179(11) 0.099(6) Uani 1 d . .
H9D H 0.0176(4) 0.0779(11) 0.6735(11) 0.100 Uiso 1 d R .
C10D C 0.0417(3) 0.1574(11) 0.6223(11) 0.087(5) Uani 1 d . .
H10D H 0.0535(3) 0.1478(11) 0.6795(11) 0.100 Uiso 1 d R .
C11D C 0.0465(2) 0.2181(8) 0.5363(10) 0.059(3) Uani 1 d . .
C12D C 0.0678(2) 0.2665(9) 0.5377(12) 0.066(3) Uani 1 d . .
H12D H 0.0795(2) 0.2634(9) 0.5962(12) 0.100 Uiso 1 d R .
C13D C 0.0710(2) 0.3165(10) 0.4540(12) 0.074(4) Uani 1 d . .
H13D H 0.0854(2) 0.3469(10) 0.4527(12) 0.100 Uiso 1 d R .
C14D C 0.0530(2) 0.3252(9) 0.3675(11) 0.071(4) Uani 1 d . .
H14D H 0.0556(2) 0.3623(9) 0.3112(11) 0.100 Uiso 1 d R .
C3F C 0.0076(2) 0.4642(7) 0.2050(9) 0.051(3) Uani 1 d . .
N4F N 0.0137(2) 0.3869(6) 0.1650(7) 0.056(2) Uani 1 d . .
C5F C 0.0276(2) 0.3898(11) 0.0801(11) 0.075(4) Uani 1 d . .
H5F H 0.0320(2) 0.3386(11) 0.0510(11) 0.100 Uiso 1 d R .
C6F C 0.0358(3) 0.4612(15) 0.0320(13) 0.094(6) Uani 1 d . .
H6F H 0.0457(3) 0.4579(15) -0.0260(13) 0.100 Uiso 1 d R .
C7F C 0.0291(3) 0.5367(13) 0.0719(14) 0.093(6) Uani 1 d . .
H7F H 0.0343(3) 0.5856(13) 0.0392(14) 0.100 Uiso 1 d R .
C8F C 0.0147(2) 0.5426(10) 0.1611(12) 0.075(4) Uani 1 d . .
C9F C 0.0066(3) 0.6148(8) 0.2083(14) 0.090(5) Uani 1 d . .
H9F H 0.0107(3) 0.6663(8) 0.1786(14) 0.100 Uiso 1 d R .
P1 P 0.08155(6) 0.0335(2) 0.3380(2) 0.0605(9) Uani 1 d . .
F11 F 0.05289(14) 0.0341(6) 0.3197(7) 0.095(3) Uani 1 d . .
F12 F 0.11011(14) 0.0313(5) 0.3556(7) 0.087(2) Uani 1 d . .
F13 F 0.0794(2) 0.0399(7) 0.4639(6) 0.105(3) Uani 1 d . .
F14 F 0.0837(2) 0.0254(7) 0.2109(6) 0.105(3) Uani 1 d . .
F15 F 0.0810(2) -0.0650(6) 0.3468(8) 0.108(3) Uani 1 d . .
F16 F 0.0823(2) 0.1309(5) 0.3274(7) 0.096(3) Uani 1 d . .
P2 P 0.24219(8) 0.0407(4) 0.0594(3) 0.101(2) Uani 1 d . .
F21 F 0.2451(2) 0.0426(10) 0.1848(8) 0.152(5) Uani 1 d . .
F22 F 0.2400(2) 0.0479(14) -0.0656(9) 0.211(9) Uani 1 d . .
F23 F 0.2604(3) 0.1177(12) 0.0581(13) 0.208(8) Uani 1 d . .
F24 F 0.2252(3) -0.0325(13) 0.0647(14) 0.224(10) Uani 1 d . .
F25 F 0.2653(2) -0.0127(11) 0.0512(11) 0.172(6) Uani 1 d . .
F26 F 0.2197(3) 0.0970(18) 0.0638(16) 0.297(15) Uani 1 d . .
P3 P 0.08860(7) 0.5858(3) 0.2972(3) 0.0795(12) Uani 1 d . .
F31 F 0.0870(2) 0.5724(10) 0.1706(8) 0.152(5) Uani 1 d . .
F32 F 0.0897(3) 0.5975(10) 0.4225(9) 0.161(5) Uani 1 d . .
F33 F 0.0698(3) 0.5108(9) 0.3070(11) 0.168(5) Uani 1 d . .
F34 F 0.1072(3) 0.6559(10) 0.2860(20) 0.240(10) Uani 1 d . .
F35 F 0.1105(2) 0.5202(9) 0.3068(9) 0.153(5) Uani 1 d . .
F36 F 0.0672(2) 0.6480(10) 0.2795(12) 0.176(6) Uani 1 d . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N4B 2.043(9) . ?
Cu1 N4A 2.048(10) . ?
Cu1 N4C 2.055(9) . ?
Cu1 N1C 2.063(10) . ?
Cu1 N1A 2.283(10) . ?
Cu1 N1B 2.303(9) . ?
N1A C2A 1.34(2) . ?
N1A C14A 1.34(2) . ?
C2A C11A 1.43(2) . ?
C2A C3A 1.43(2) . ?
C3A N4A 1.325(14) . ?
C3A C8A 1.38(2) . ?
N4A C5A 1.35(2) . ?
C5A C6A 1.38(2) . ?
C6A C7A 1.40(2) . ?
C7A C8A 1.38(2) . ?
C8A C9A 1.45(2) . ?
C9A C10A 1.35(2) . ?
C10A C11A 1.40(2) . ?
C11A C12A 1.40(2) . ?
C12A C13A 1.37(2) . ?
C13A C14A 1.43(2) . ?
N1B C14B 1.34(2) . ?
N1B C2B 1.34(2) . ?
C2B C11B 1.39(2) . ?
C2B C3B 1.45(2) . ?
C3B N4B 1.339(14) . ?
C3B C8B 1.41(2) . ?
N4B C5B 1.337(15) . ?
C5B C6B 1.42(2) . ?
C6B C7B 1.37(2) . ?
C7B C8B 1.41(2) . ?
C8B C9B 1.38(2) . ?
C9B C10B 1.36(2) . ?
C10B C11B 1.42(2) . ?
C11B C12B 1.44(2) . ?
C12B C13B 1.33(2) . ?
C13B C14B 1.40(2) . ?
N1C C14C 1.330(15) . ?
N1C C2C 1.354(14) . ?
C2C C11C 1.38(2) . ?
C2C C3C 1.42(2) . ?
C3C N4C 1.340(15) . ?
C3C C8C 1.39(2) . ?
N4C C5C 1.35(2) . ?
C5C C6C 1.38(2) . ?
C6C C7C 1.33(2) . ?
C7C C8C 1.39(2) . ?
C8C C9C 1.43(2) . ?
C9C C10C 1.34(2) . ?
C10C C11C 1.44(2) . ?
C11C C12C 1.42(2) . ?
C12C C13C 1.34(2) . ?
C13C C14C 1.39(2) . ?
Cu2 N4D 2.083(11) 6_556 ?
Cu2 N4D 2.083(11) . ?
Cu2 N4F 2.085(10) 6_556 ?
Cu2 N4F 2.085(10) . ?
Cu2 N1D 2.169(10) 6_556 ?
Cu2 N1D 2.169(10) . ?
N1D C14D 1.35(2) . ?
N1D C2D 1.368(15) . ?
C2D C3D 1.41(2) . ?
C2D C11D 1.42(2) . ?
C3D N4D 1.35(2) . ?
C3D C8D 1.40(2) . ?
N4D C5D 1.32(2) . ?
C5D C6D 1.39(2) . ?
C6D C7D 1.37(2) . ?
C7D C8D 1.41(2) . ?
C8D C9D 1.43(2) . ?
C9D C10D 1.34(2) . ?
C10D C11D 1.47(2) . ?
C11D C12D 1.40(2) . ?
C12D C13D 1.32(2) . ?
C13D C14D 1.40(2) . ?
C3F N4F 1.375(15) . ?
C3F C8F 1.43(2) . ?
C3F C3F 1.44(2) 6_556 ?
N4F C5F 1.34(2) . ?
C5F C6F 1.37(2) . ?
C6F C7F 1.36(2) . ?
C7F C8F 1.40(2) . ?
C8F C9F 1.38(2) . ?
C9F C9F 1.30(3) 6_556 ?
P1 F16 1.557(9) . ?
P1 F12 1.565(8) . ?
P1 F13 1.565(8) . ?
P1 F11 1.571(8) . ?
P1 F15 1.573(10) . ?
P1 F14 1.582(8) . ?
P2 F24 1.497(14) . ?
P2 F26 1.53(2) . ?
P2 F25 1.537(13) . ?
P2 F22 1.538(11) . ?
P2 F21 1.539(10) . ?
P2 F23 1.58(2) . ?
P3 F34 1.525(14) . ?
P3 F36 1.539(12) . ?
P3 F32 1.548(11) . ?
P3 F31 1.567(11) . ?
P3 F35 1.588(11) . ?
P3 F33 1.588(13) . ?
|
1101088.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-14 17:31:13 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277831 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/10/1101088.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101088
loop_
_publ_author_name
'Akitsu, Takashiro'
'Einaga, Yasuaki'
_publ_section_title
;
Bis[2-(phenethyliminomethyl)phenolato-\k^2^N,O]copper(II)
;
_journal_coden_ASTM ACSEBH
_journal_issue 11
_journal_name_full
;
Acta Crystallographica, Section E: Structure Reports Online
;
_journal_page_first m1555
_journal_page_last m1557
_journal_paper_doi 10.1107/S1600536804023736
_journal_volume 60
_journal_year 2004
_chemical_formula_iupac '[Cu (C15 H14 N O)2]'
_chemical_formula_moiety 'C30 H28 Cu N2 O2'
_chemical_formula_sum 'C30 H28 Cu N2 O2'
_chemical_formula_weight 512.09
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_symmetry_cell_setting triclinic
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 89.81(3)
_cell_angle_beta 91.89(3)
_cell_angle_gamma 75.43(3)
_cell_formula_units_Z 2
_cell_length_a 11.943(4)
_cell_length_b 11.944(5)
_cell_length_c 9.102(3)
_cell_measurement_reflns_used 25
_cell_measurement_temperature 298.0(10)
_cell_measurement_theta_max 12.5
_cell_measurement_theta_min 11.0
_cell_volume 1255.9(8)
_computing_cell_refinement 'WinAFC Diffractometer Control Software'
_computing_data_collection
'WinAFC Diffractometer Control Software (Rigaku, 1999)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 2001)'
_computing_molecular_graphics 'ORTEPII (Johnson, 1976)'
_computing_publication_material TEXSAN
_computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution 'SIR92 (Altomare et al., 1994)'
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type 'Rigaku AFC-7R'
_diffrn_measurement_method \w-2\q
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.7107
_diffrn_reflns_av_R_equivalents 0.028
_diffrn_reflns_limit_h_max 15
_diffrn_reflns_limit_h_min -15
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_k_min -15
_diffrn_reflns_limit_l_max 4
_diffrn_reflns_limit_l_min -11
_diffrn_reflns_number 6444
_diffrn_reflns_theta_full 27.50
_diffrn_reflns_theta_max 27.50
_diffrn_standards_decay_% 0.88
_diffrn_standards_interval_count 150
_diffrn_standards_number 3
_exptl_absorpt_coefficient_mu 0.899
_exptl_absorpt_correction_T_max 0.874
_exptl_absorpt_correction_T_min 0.835
_exptl_absorpt_correction_type psi-scan
_exptl_absorpt_process_details '(North et al., 1968)'
_exptl_crystal_colour brown
_exptl_crystal_density_diffrn 1.354
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description block
_exptl_crystal_F_000 534.0
_exptl_crystal_size_max 0.200
_exptl_crystal_size_mid 0.200
_exptl_crystal_size_min 0.150
_refine_diff_density_max 0.41
_refine_diff_density_min -0.46
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.010
_refine_ls_hydrogen_treatment constr
_refine_ls_number_parameters 320
_refine_ls_number_reflns 4237
_refine_ls_R_factor_gt 0.0333
_refine_ls_shift/su_max 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0553P)^2^+0.2726P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_ref 0.1041
_reflns_number_gt 4237
_reflns_number_total 5773
_reflns_threshold_expression I>2\s(I)
_cod_duplicate_entry 2204424
_cod_data_source_file ac6123.cif
_cod_depositor_comments
;
Marked entry as a duplicate of entry 2204424.
Antanas Vaitkus,
2019-09-17
;
_cod_database_code 1101088
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Cu1 0.0000 0.0000 0.0000 0.04100(10) Uani d S 1.00 Cu
Cu2 0.0000 0.5000 0.5000 0.04180(10) Uani d S 1.00 Cu
O1 -0.1000(2) 0.0348(2) -0.1688(2) 0.0596(4) Uani d . 1.00 O
O2 -0.0998(2) 0.51650(10) 0.3307(2) 0.0607(4) Uani d . 1.00 O
N1 -0.04500(10) -0.14980(10) 0.0299(2) 0.0402(3) Uani d . 1.00 N
N2 -0.04520(10) 0.67180(10) 0.5301(2) 0.0407(3) Uani d . 1.00 N
C1 -0.2118(2) -0.1040(2) -0.1410(2) 0.0407(4) Uani d . 1.00 C
C2 -0.1893(2) -0.0049(2) -0.2057(2) 0.0419(4) Uani d . 1.00 C
C3 -0.2666(2) 0.0519(2) -0.3192(3) 0.0516(5) Uani d . 1.00 C
C4 -0.3612(2) 0.0138(2) -0.3629(3) 0.0575(6) Uani d . 1.00 C
C5 -0.3841(2) -0.0829(3) -0.2975(3) 0.0645(6) Uani d . 1.00 C
C6 -0.3098(2) -0.1408(2) -0.1887(3) 0.0545(5) Uani d . 1.00 C
C7 -0.1346(2) -0.1730(2) -0.0313(2) 0.0415(4) Uani d . 1.00 C
C8 0.0256(2) -0.2396(2) 0.1305(2) 0.0433(4) Uani d . 1.00 C
C9 0.1326(2) -0.3066(2) 0.0540(3) 0.0605(6) Uani d . 1.00 C
C10 0.2161(2) -0.3872(2) 0.1586(2) 0.0477(5) Uani d . 1.00 C
C11 0.1926(2) -0.4866(2) 0.2124(3) 0.0580(5) Uani d . 1.00 C
C12 0.2691(3) -0.5575(2) 0.3126(3) 0.0701(7) Uani d . 1.00 C
C13 0.3686(3) -0.5290(3) 0.3583(3) 0.0805(9) Uani d . 1.00 C
C14 0.3928(3) -0.4317(3) 0.3049(4) 0.0852(9) Uani d . 1.00 C
C15 0.3171(2) -0.3612(2) 0.2060(3) 0.0634(6) Uani d . 1.00 C
C16 -0.2125(2) 0.7107(2) 0.3596(2) 0.0412(4) Uani d . 1.00 C
C17 -0.1900(2) 0.6011(2) 0.2951(2) 0.0437(4) Uani d . 1.00 C
C18 -0.2672(2) 0.5829(2) 0.1820(3) 0.0531(5) Uani d . 1.00 C
C19 -0.3629(2) 0.6689(2) 0.1405(3) 0.0612(6) Uani d . 1.00 C
C20 -0.3863(2) 0.7759(2) 0.2056(3) 0.0668(7) Uani d . 1.00 C
C21 -0.3117(2) 0.7968(2) 0.3136(3) 0.0567(5) Uani d . 1.00 C
C22 -0.1352(2) 0.7405(2) 0.4689(2) 0.0430(4) Uani d . 1.00 C
C23 0.0250(2) 0.7260(2) 0.6305(2) 0.0442(4) Uani d . 1.00 C
C24 0.1312(2) 0.7415(2) 0.5539(3) 0.0596(6) Uani d . 1.00 C
C25 0.2135(2) 0.7803(2) 0.6587(2) 0.0465(5) Uani d . 1.00 C
C26 0.3144(2) 0.7033(2) 0.7089(3) 0.0608(6) Uani d . 1.00 C
C27 0.3890(2) 0.7348(3) 0.8086(4) 0.0806(8) Uani d . 1.00 C
C28 0.3650(3) 0.8445(3) 0.8608(3) 0.0796(9) Uani d . 1.00 C
C29 0.2663(3) 0.9236(3) 0.8129(3) 0.0717(8) Uani d . 1.00 C
C30 0.1900(2) 0.8919(2) 0.7110(3) 0.0586(6) Uani d . 1.00 C
H1 -0.2526 0.1181 -0.3662 0.0621 Uiso calc . 1.00 H
H2 -0.4120 0.0543 -0.4391 0.0694 Uiso calc . 1.00 H
H3 -0.4503 -0.1086 -0.3280 0.0779 Uiso calc . 1.00 H
H4 -0.3250 -0.2074 -0.1442 0.0655 Uiso calc . 1.00 H
H5 -0.1520 -0.2429 -0.0013 0.0501 Uiso calc . 1.00 H
H6 0.0484 -0.2038 0.2155 0.0523 Uiso calc . 1.00 H
H7 -0.0190 -0.2912 0.1586 0.0523 Uiso calc . 1.00 H
H8 0.1095 -0.3507 -0.0225 0.0729 Uiso calc . 1.00 H
H9 0.1705 -0.2533 0.0133 0.0729 Uiso calc . 1.00 H
H10 0.1238 -0.5068 0.1809 0.0697 Uiso calc . 1.00 H
H11 0.2521 -0.6257 0.3495 0.0844 Uiso calc . 1.00 H
H12 0.4207 -0.5772 0.4272 0.0967 Uiso calc . 1.00 H
H13 0.4620 -0.4121 0.3363 0.1025 Uiso calc . 1.00 H
H14 0.3352 -0.2935 0.1692 0.0760 Uiso calc . 1.00 H
H15 -0.2525 0.5104 0.1340 0.0642 Uiso calc . 1.00 H
H16 -0.4143 0.6541 0.0654 0.0737 Uiso calc . 1.00 H
H17 -0.4534 0.8345 0.1761 0.0804 Uiso calc . 1.00 H
H18 -0.3269 0.8706 0.3584 0.0683 Uiso calc . 1.00 H
H19 -0.1526 0.8190 0.4989 0.0518 Uiso calc . 1.00 H
H20 -0.0202 0.7993 0.6595 0.0535 Uiso calc . 1.00 H
H21 0.0488 0.6777 0.7149 0.0535 Uiso calc . 1.00 H
H22 0.1700 0.6698 0.5127 0.0717 Uiso calc . 1.00 H
H23 0.1073 0.7978 0.4778 0.0717 Uiso calc . 1.00 H
H24 0.3324 0.6263 0.6731 0.0732 Uiso calc . 1.00 H
H25 0.4577 0.6797 0.8414 0.0970 Uiso calc . 1.00 H
H26 0.4168 0.8661 0.9304 0.0955 Uiso calc . 1.00 H
H27 0.2498 1.0003 0.8494 0.0864 Uiso calc . 1.00 H
H28 0.1218 0.9472 0.6778 0.0704 Uiso calc . 1.00 H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu1 0.0358(2) 0.0481(2) 0.0405(2) -0.01490(10) -0.01010(10) 0.01130(10)
Cu2 0.0364(2) 0.0447(2) 0.0410(2) -0.00560(10) -0.00940(10) -0.00670(10)
O1 0.0580(9) 0.0700(10) 0.0582(9) -0.0343(8) -0.0263(8) 0.0270(8)
O2 0.0596(10) 0.0521(9) 0.0593(10) 0.0032(7) -0.0271(8) -0.0141(7)
N1 0.0376(8) 0.0439(8) 0.0375(8) -0.0080(6) -0.0025(6) 0.0079(6)
N2 0.0379(8) 0.0483(9) 0.0374(8) -0.0139(7) -0.0023(7) -0.0067(7)
C1 0.0369(9) 0.0480(10) 0.0381(10) -0.0120(8) -0.0029(7) -0.0013(8)
C2 0.0377(10) 0.0490(10) 0.0393(10) -0.0122(8) -0.0076(8) 0.0023(8)
C3 0.0500(10) 0.0560(10) 0.0480(10) -0.0140(10) -0.0147(9) 0.0084(9)
C4 0.0450(10) 0.0730(10) 0.0510(10) -0.0100(10) -0.0168(10) 0.0040(10)
C5 0.0510(10) 0.090(2) 0.0580(10) -0.0310(10) -0.0170(10) 0.0050(10)
C6 0.0510(10) 0.0670(10) 0.0520(10) -0.0280(10) -0.0068(10) 0.0030(10)
C7 0.0420(10) 0.0425(10) 0.0404(10) -0.0119(8) 0.0000(8) 0.0031(8)
C8 0.0440(10) 0.0470(10) 0.0379(10) -0.0085(8) -0.0025(8) 0.0101(8)
C9 0.0550(10) 0.071(2) 0.0420(10) 0.0090(10) 0.0042(10) 0.0130(10)
C10 0.0470(10) 0.0500(10) 0.0380(10) 0.0010(9) 0.0035(8) 0.0052(8)
C11 0.0610(10) 0.0590(10) 0.0530(10) -0.0140(10) 0.0030(10) 0.0030(10)
C12 0.087(2) 0.0520(10) 0.062(2) 0.0000(10) 0.0160(10) 0.0180(10)
C13 0.065(2) 0.092(2) 0.064(2) 0.017(2) -0.0020(10) 0.0250(10)
C14 0.053(2) 0.113(3) 0.084(2) -0.012(2) -0.0160(10) 0.014(2)
C15 0.0560(10) 0.0630(10) 0.070(2) -0.0130(10) 0.0010(10) 0.0080(10)
C16 0.0380(10) 0.0460(10) 0.0384(10) -0.0092(8) -0.0029(8) 0.0023(8)
C17 0.0400(10) 0.0480(10) 0.0410(10) -0.0096(8) -0.0075(8) 0.0031(8)
C18 0.0520(10) 0.0570(10) 0.0490(10) -0.0142(10) -0.0144(10) -0.0005(9)
C19 0.0490(10) 0.078(2) 0.0540(10) -0.0150(10) -0.0190(10) 0.0060(10)
C20 0.0530(10) 0.074(2) 0.062(2) 0.0040(10) -0.0180(10) 0.0050(10)
C21 0.0540(10) 0.0540(10) 0.0540(10) 0.0000(10) -0.0080(10) 0.0005(10)
C22 0.0450(10) 0.0433(10) 0.0420(10) -0.0121(8) 0.0004(8) -0.0033(8)
C23 0.0460(10) 0.0510(10) 0.0382(10) -0.0171(9) -0.0020(8) -0.0102(8)
C24 0.0550(10) 0.091(2) 0.0420(10) -0.0350(10) 0.0020(10) -0.0150(10)
C25 0.0460(10) 0.0630(10) 0.0380(10) -0.0260(10) 0.0040(8) -0.0074(9)
C26 0.0540(10) 0.0660(10) 0.0640(10) -0.0170(10) 0.0010(10) -0.0080(10)
C27 0.0510(10) 0.115(3) 0.074(2) -0.018(2) -0.0110(10) -0.009(2)
C28 0.061(2) 0.133(3) 0.061(2) -0.053(2) 0.0000(10) -0.025(2)
C29 0.090(2) 0.076(2) 0.065(2) -0.048(2) 0.0200(10) -0.0270(10)
C30 0.0610(10) 0.0600(10) 0.0560(10) -0.0180(10) 0.0060(10) -0.0040(10)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.320 1.265
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.148 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cu1 O1 . 2_555 180.0 no
O1 Cu1 N1 . . 90.68(7) yes
O1 Cu1 N1 . 2_555 89.32(7) yes
O1 Cu1 N1 2_555 . 89.32(7) no
O1 Cu1 N1 2_555 2_555 90.68(7) no
N1 Cu1 N1 . 2_555 180.0 no
O2 Cu2 O2 . 2_566 180.0 yes
O2 Cu2 N2 . . 90.66(7) yes
O2 Cu2 N2 . 2_566 89.34(7) yes
O2 Cu2 N2 2_566 . 89.34(7) no
O2 Cu2 N2 2_566 2_566 90.66(7) no
N2 Cu2 N2 . 2_566 180.0 no
Cu1 O1 C2 . . 129.10(10) no
Cu2 O2 C17 . . 128.80(10) no
Cu1 N1 C7 . . 123.90(10) no
Cu1 N1 C8 . . 119.90(10) no
C7 N1 C8 . . 116.1(2) no
Cu2 N2 C22 . . 124.00(10) no
Cu2 N2 C23 . . 120.10(10) no
C22 N2 C23 . . 115.9(2) no
C2 C1 C6 . . 119.5(2) no
C2 C1 C7 . . 122.2(2) no
C6 C1 C7 . . 118.2(2) no
O1 C2 C1 . . 123.5(2) no
O1 C2 C3 . . 118.9(2) no
C1 C2 C3 . . 117.5(2) no
C2 C3 C4 . . 121.4(2) no
C2 C3 H1 . . 119.3 no
C4 C3 H1 . . 119.3 no
C3 C4 C5 . . 120.9(2) no
C3 C4 H2 . . 119.5 no
C5 C4 H2 . . 119.6 no
C4 C5 C6 . . 119.0(3) no
C4 C5 H3 . . 120.5 no
C6 C5 H3 . . 120.5 no
C1 C6 C5 . . 121.5(2) no
C1 C6 H4 . . 119.3 no
C5 C6 H4 . . 119.2 no
N1 C7 C1 . . 126.7(2) no
N1 C7 H5 . . 116.7 no
C1 C7 H5 . . 116.7 no
N1 C8 C9 . . 109.9(2) no
N1 C8 H6 . . 109.4 no
N1 C8 H7 . . 109.4 no
C9 C8 H6 . . 109.4 no
C9 C8 H7 . . 109.4 no
H6 C8 H7 . . 109.5 no
C8 C9 C10 . . 111.9(2) no
C8 C9 H8 . . 108.9 no
C8 C9 H9 . . 108.9 no
C10 C9 H8 . . 108.8 no
C10 C9 H9 . . 108.8 no
H8 C9 H9 . . 109.5 no
C9 C10 C11 . . 121.5(2) no
C9 C10 C15 . . 120.3(2) no
C11 C10 C15 . . 118.2(2) no
C10 C11 C12 . . 120.5(3) no
C10 C11 H10 . . 119.8 no
C12 C11 H10 . . 119.7 no
C11 C12 C13 . . 120.0(3) no
C11 C12 H11 . . 120.0 no
C13 C12 H11 . . 120.0 no
C12 C13 C14 . . 119.8(3) no
C12 C13 H12 . . 120.1 no
C14 C13 H12 . . 120.1 no
C13 C14 C15 . . 120.2(3) no
C13 C14 H13 . . 119.8 no
C15 C14 H13 . . 119.9 no
C10 C15 C14 . . 121.2(3) no
C10 C15 H14 . . 119.3 no
C14 C15 H14 . . 119.4 no
C17 C16 C21 . . 119.7(2) no
C17 C16 C22 . . 122.2(2) no
C21 C16 C22 . . 118.1(2) no
O2 C17 C16 . . 123.7(2) no
O2 C17 C18 . . 118.5(2) no
C16 C17 C18 . . 117.8(2) no
C17 C18 C19 . . 120.8(2) no
C17 C18 H15 . . 119.6 no
C19 C18 H15 . . 119.6 no
C18 C19 C20 . . 121.5(2) no
C18 C19 H16 . . 119.2 no
C20 C19 H16 . . 119.4 no
C19 C20 C21 . . 119.1(2) no
C19 C20 H17 . . 120.5 no
C21 C20 H17 . . 120.4 no
C16 C21 C20 . . 121.2(2) no
C16 C21 H18 . . 119.3 no
C20 C21 H18 . . 119.5 no
N2 C22 C16 . . 126.6(2) no
N2 C22 H19 . . 116.7 no
C16 C22 H19 . . 116.7 no
N2 C23 C24 . . 110.1(2) no
N2 C23 H20 . . 109.4 no
N2 C23 H21 . . 109.2 no
C24 C23 H20 . . 109.3 no
C24 C23 H21 . . 109.3 no
H20 C23 H21 . . 109.5 no
C23 C24 C25 . . 111.7(2) no
C23 C24 H22 . . 108.9 no
C23 C24 H23 . . 108.9 no
C25 C24 H22 . . 108.9 no
C25 C24 H23 . . 109.0 no
H22 C24 H23 . . 109.4 no
C24 C25 C26 . . 120.4(2) no
C24 C25 C30 . . 121.7(2) no
C26 C25 C30 . . 117.9(2) no
C25 C26 C27 . . 121.8(2) no
C25 C26 H24 . . 119.0 no
C27 C26 H24 . . 119.2 no
C26 C27 C28 . . 120.1(3) no
C26 C27 H25 . . 119.8 no
C28 C27 H25 . . 120.0 no
C27 C28 C29 . . 119.8(3) no
C27 C28 H26 . . 119.9 no
C29 C28 H26 . . 120.2 no
C28 C29 C30 . . 120.3(3) no
C28 C29 H27 . . 119.7 no
C30 C29 H27 . . 120.0 no
C25 C30 C29 . . 120.1(2) no
C25 C30 H28 . . 120.0 no
C29 C30 H28 . . 119.9 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O1 . 1.893(2) yes
Cu1 O1 2_555 1.893(2) no
Cu1 N1 . 2.013(2) yes
Cu1 N1 2_555 2.013(2) no
Cu2 O2 . 1.896(2) yes
Cu2 O2 2_566 1.896(2) no
Cu2 N2 . 2.008(2) yes
Cu2 N2 2_566 2.008(2) no
O1 C2 . 1.306(3) no
O2 C17 . 1.308(2) no
N1 C7 . 1.283(3) no
N1 C8 . 1.479(2) no
N2 C22 . 1.286(2) no
N2 C23 . 1.477(3) no
C1 C2 . 1.409(3) no
C1 C6 . 1.407(3) no
C1 C7 . 1.441(3) no
C2 C3 . 1.413(3) no
C3 C4 . 1.368(4) no
C3 H1 . 0.950 no
C4 C5 . 1.389(4) no
C4 H2 . 0.950 no
C5 C6 . 1.369(3) no
C5 H3 . 0.950 no
C6 H4 . 0.950 no
C7 H5 . 0.950 no
C8 C9 . 1.518(3) no
C8 H6 . 0.950 no
C8 H7 . 0.950 no
C9 C10 . 1.509(3) no
C9 H8 . 0.950 no
C9 H9 . 0.950 no
C10 C11 . 1.378(4) no
C10 C15 . 1.376(4) no
C11 C12 . 1.391(4) no
C11 H10 . 0.950 no
C12 C13 . 1.369(5) no
C12 H11 . 0.950 no
C13 C14 . 1.359(5) no
C13 H12 . 0.950 no
C14 C15 . 1.376(4) no
C14 H13 . 0.950 no
C15 H14 . 0.950 no
C16 C17 . 1.403(3) no
C16 C21 . 1.410(3) no
C16 C22 . 1.442(3) no
C17 C18 . 1.412(3) no
C18 C19 . 1.372(3) no
C18 H15 . 0.950 no
C19 C20 . 1.378(4) no
C19 H16 . 0.950 no
C20 C21 . 1.370(4) no
C20 H17 . 0.950 no
C21 H18 . 0.950 no
C22 H19 . 0.950 no
C23 C24 . 1.518(4) no
C23 H20 . 0.950 no
C23 H21 . 0.950 no
C24 C25 . 1.504(4) no
C24 H22 . 0.950 no
C24 H23 . 0.950 no
C25 C26 . 1.382(3) no
C25 C30 . 1.381(3) no
C26 C27 . 1.370(4) no
C26 H24 . 0.950 no
C27 C28 . 1.359(5) no
C27 H25 . 0.950 no
C28 C29 . 1.369(4) no
C28 H26 . 0.950 no
C29 C30 . 1.398(4) no
C29 H27 . 0.950 no
C30 H28 . 0.950 no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Cu1 O1 C2 C1 . . . -15.9(3) no
Cu1 O1 C2 C3 . . . 165.90(10) no
Cu1 O1 C2 C1 2_555 2_555 2_555 15.9(3) no
Cu1 O1 C2 C3 2_555 2_555 2_555 -165.90(10) no
Cu1 N1 C7 C1 . . . 6.5(3) no
Cu1 N1 C8 C9 . . . -79.6(2) no
Cu1 N1 C7 C1 2_555 2_555 2_555 -6.5(3) no
Cu1 N1 C8 C9 2_555 2_555 2_555 79.6(2) no
Cu2 O2 C17 C16 . . . 16.9(3) no
Cu2 O2 C17 C18 . . . -165.3(2) no
Cu2 O2 C17 C16 2_566 2_566 2_566 -16.9(3) no
Cu2 O2 C17 C18 2_566 2_566 2_566 165.3(2) no
Cu2 N2 C22 C16 . . . -6.2(3) no
Cu2 N2 C23 C24 . . . 80.2(2) no
Cu2 N2 C22 C16 2_566 2_566 2_566 6.2(3) no
Cu2 N2 C23 C24 2_566 2_566 2_566 -80.2(2) no
O1 Cu1 N1 C7 . . . -16.5(2) no
O1 Cu1 N1 C8 . . . 165.20(10) no
O1 Cu1 N1 C7 . 2_555 2_555 -163.5(2) no
O1 Cu1 N1 C8 . 2_555 2_555 14.80(10) no
O1 C2 C1 C6 . . . -179.5(2) no
O1 C2 C1 C7 . . . -2.4(3) no
O1 C2 C3 C4 . . . 179.7(2) no
O2 Cu2 N2 C22 . . . 16.6(2) no
O2 Cu2 N2 C23 . . . -164.90(10) no
O2 Cu2 N2 C22 . 2_566 2_566 163.4(2) no
O2 Cu2 N2 C23 . 2_566 2_566 -15.10(10) no
O2 C17 C16 C21 . . . 179.7(2) no
O2 C17 C16 C22 . . . 1.9(3) no
O2 C17 C18 C19 . . . -180.0(2) no
N1 Cu1 O1 C2 . . . 21.6(2) no
N1 Cu1 O1 C2 . 2_555 2_555 158.4(2) no
N1 C7 C1 C2 . . . 6.6(3) no
N1 C7 C1 C6 . . . -176.3(2) no
N1 C8 C9 C10 . . . 171.6(2) no
N2 Cu2 O2 C17 . . . -22.4(2) no
N2 Cu2 O2 C17 . 2_566 2_566 -157.6(2) no
N2 C22 C16 C17 . . . -6.9(4) no
N2 C22 C16 C21 . . . 175.4(2) no
N2 C23 C24 C25 . . . -171.7(2) no
C1 C2 C3 C4 . . . 1.3(3) no
C1 C6 C5 C4 . . . 0.6(4) no
C1 C7 N1 C8 . . . -175.1(2) no
C2 C1 C6 C5 . . . 0.3(3) no
C2 C3 C4 C5 . . . -0.4(3) no
C3 C2 C1 C6 . . . -1.3(3) no
C3 C2 C1 C7 . . . 175.8(2) no
C3 C4 C5 C6 . . . -0.6(4) no
C5 C6 C1 C7 . . . -176.9(2) no
C7 N1 C8 C9 . . . 101.9(2) no
C8 C9 C10 C11 . . . 72.1(3) no
C8 C9 C10 C15 . . . -106.1(3) no
C9 C10 C11 C12 . . . -177.8(2) no
C9 C10 C15 C14 . . . 178.0(2) no
C10 C11 C12 C13 . . . -0.2(4) no
C10 C15 C14 C13 . . . -0.2(5) no
C11 C10 C15 C14 . . . -0.3(4) no
C11 C12 C13 C14 . . . -0.3(4) no
C12 C11 C10 C15 . . . 0.5(3) no
C12 C13 C14 C15 . . . 0.5(5) no
C16 C17 C18 C19 . . . -2.0(4) no
C16 C21 C20 C19 . . . -0.6(4) no
C16 C22 N2 C23 . . . 175.3(2) no
C17 C16 C21 C20 . . . -0.6(4) no
C17 C18 C19 C20 . . . 0.9(4) no
C18 C17 C16 C21 . . . 1.9(3) no
C18 C17 C16 C22 . . . -175.9(2) no
C18 C19 C20 C21 . . . 0.4(4) no
C20 C21 C16 C22 . . . 177.2(2) no
C22 N2 C23 C24 . . . -101.2(2) no
C23 C24 C25 C26 . . . 104.5(3) no
C23 C24 C25 C30 . . . -73.7(3) no
C24 C25 C26 C27 . . . -177.5(3) no
C24 C25 C30 C29 . . . 177.4(2) no
C25 C26 C27 C28 . . . -0.2(5) no
C25 C30 C29 C28 . . . 0.3(4) no
C26 C25 C30 C29 . . . -0.8(4) no
C26 C27 C28 C29 . . . -0.3(5) no
C27 C26 C25 C30 . . . 0.7(4) no
C27 C28 C29 C30 . . . 0.3(5) no
C27 C28 C29 C30 . . . 0.3(5) no
|
1101089.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101089.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101089
loop_
_publ_author_name
'Juan Cancela'
'Mar\'ia J. Gonz\'alez Garmendia'
'Miguel Quir\'os'
_journal_name_full 'Inorganica Chimica Acta'
_journal_page_first 156
_journal_page_last 159
_journal_paper_doi 10.1016/S0020-1693(00)00373-X
_journal_volume 313
_journal_year 2001
_chemical_formula_sum 'C12 H12 Cl2 N8 O V'
_chemical_formula_weight 406.14
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90.00
_cell_angle_beta 97.179(8)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 11.4188(11)
_cell_length_b 10.5354(12)
_cell_length_c 14.2058(13)
_cell_measurement_temperature 293(2)
_cell_volume 1695.6(3)
_diffrn_ambient_temperature 293(2)
_exptl_crystal_density_diffrn 1.591
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 1101089
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
V V 0.41070(4) 0.40716(4) 0.18684(3) 0.02764(11) Uani 1 1 d . . .
Cl1 Cl 0.49352(7) 0.25964(6) 0.30122(5) 0.04551(17) Uani 1 1 d . . .
Cl2 Cl 0.15709(6) 0.57184(6) 0.56290(4) 0.03863(15) Uani 1 1 d . . .
O O 0.36855(18) 0.30998(19) 0.10270(13) 0.0417(4) Uani 1 1 d . . .
N1A N 0.24896(18) 0.42454(18) 0.24168(14) 0.0302(4) Uani 1 1 d . . .
C2A C 0.1359(2) 0.3802(2) 0.21523(19) 0.0353(5) Uani 1 1 d . . .
H2A H 0.1125 0.3277 0.1637 0.042 Uiso 1 1 d R . .
C3A C 0.0641(2) 0.4260(3) 0.2770(2) 0.0394(6) Uani 1 1 d . . .
H3A H -0.0163 0.4108 0.2757 0.047 Uiso 1 1 d R . .
N4A N 0.13356(18) 0.4988(2) 0.34126(15) 0.0351(4) Uani 1 1 d . . .
H4A H 0.1106 0.5391 0.3883 0.042 Uiso 1 1 d R . .
C5A C 0.2431(2) 0.4963(2) 0.31805(16) 0.0280(4) Uani 1 1 d . . .
C6A C 0.3504(2) 0.5563(2) 0.36084(16) 0.0280(4) Uani 1 1 d . . .
N7A N 0.37550(19) 0.6154(2) 0.44500(14) 0.0330(4) Uani 1 1 d . . .
H7A H 0.3272 0.6301 0.4856 0.040 Uiso 1 1 d R . .
C8A C 0.4925(2) 0.6478(3) 0.45359(18) 0.0369(5) Uani 1 1 d . . .
H8A H 0.5352 0.6898 0.5043 0.044 Uiso 1 1 d R . .
C9A C 0.5339(2) 0.6063(2) 0.37318(18) 0.0349(5) Uani 1 1 d . . .
H9A H 0.6111 0.6157 0.3598 0.042 Uiso 1 1 d R . .
N10A N 0.44460(17) 0.54870(19) 0.31484(14) 0.0301(4) Uani 1 1 d . . .
N1B N 0.36891(18) 0.57611(19) 0.10799(15) 0.0319(4) Uani 1 1 d . . .
C2B C 0.2726(2) 0.6453(3) 0.0708(2) 0.0419(6) Uani 1 1 d . . .
H2B H 0.1944 0.6249 0.0759 0.050 Uiso 1 1 d R . .
C3B C 0.3098(3) 0.7487(3) 0.0251(2) 0.0430(6) Uani 1 1 d . . .
H3B H 0.2626 0.8114 -0.0062 0.052 Uiso 1 1 d R . .
N4B N 0.4307(2) 0.7422(2) 0.03449(15) 0.0364(5) Uani 1 1 d . . .
H4B H 0.4772 0.7954 0.0120 0.044 Uiso 1 1 d R . .
C5B C 0.4631(2) 0.6378(2) 0.08491(16) 0.0293(4) Uani 1 1 d . . .
C6B C 0.5770(2) 0.5850(2) 0.11803(16) 0.0300(4) Uani 1 1 d . . .
N7B N 0.6856(2) 0.6324(2) 0.11956(18) 0.0432(5) Uani 1 1 d . . .
H7B H 0.7039 0.7037 0.0958 0.052 Uiso 1 1 d R . .
C8B C 0.7627(3) 0.5464(3) 0.1659(3) 0.0526(8) Uani 1 1 d . . .
H8B H 0.8444 0.5540 0.1776 0.063 Uiso 1 1 d R . .
C9B C 0.6962(2) 0.4479(3) 0.1914(2) 0.0428(6) Uani 1 1 d . . .
H9B H 0.7252 0.3757 0.2241 0.051 Uiso 1 1 d R . .
N10B N 0.57937(17) 0.4723(2) 0.16099(14) 0.0308(4) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
V 0.0323(2) 0.02305(18) 0.02994(19) -0.00319(14) 0.01333(14) -0.00291(15)
Cl1 0.0606(4) 0.0320(3) 0.0459(4) 0.0063(3) 0.0145(3) 0.0088(3)
Cl2 0.0432(3) 0.0395(3) 0.0354(3) -0.0014(2) 0.0140(2) 0.0083(3)
O 0.0536(11) 0.0374(10) 0.0368(9) -0.0103(8) 0.0160(8) -0.0093(8)
N1A 0.0331(10) 0.0266(9) 0.0332(9) -0.0045(7) 0.0130(8) -0.0052(7)
C2A 0.0363(12) 0.0328(12) 0.0379(12) -0.0035(10) 0.0090(10) -0.0074(10)
C3A 0.0291(11) 0.0445(14) 0.0462(14) 0.0014(12) 0.0106(10) -0.0028(10)
N4A 0.0327(10) 0.0386(11) 0.0370(10) -0.0015(9) 0.0153(8) 0.0044(9)
C5A 0.0296(11) 0.0245(10) 0.0316(11) 0.0000(8) 0.0108(8) 0.0007(8)
C6A 0.0325(11) 0.0233(9) 0.0290(10) -0.0018(8) 0.0074(8) 0.0004(8)
N7A 0.0415(11) 0.0318(10) 0.0272(9) -0.0036(8) 0.0099(8) 0.0039(8)
C8A 0.0424(14) 0.0343(12) 0.0330(12) -0.0052(10) 0.0002(10) -0.0008(10)
C9A 0.0330(12) 0.0344(12) 0.0372(12) -0.0021(10) 0.0040(9) -0.0018(10)
N10A 0.0306(9) 0.0288(9) 0.0323(9) -0.0034(8) 0.0091(8) -0.0005(8)
N1B 0.0308(10) 0.0299(10) 0.0361(10) 0.0026(8) 0.0082(8) -0.0026(8)
C2B 0.0312(12) 0.0405(14) 0.0534(16) 0.0044(12) 0.0032(11) 0.0013(11)
C3B 0.0400(14) 0.0385(14) 0.0488(15) 0.0089(12) -0.0016(11) 0.0013(11)
N4B 0.0401(11) 0.0330(10) 0.0369(11) 0.0074(9) 0.0080(9) -0.0041(9)
C5B 0.0308(11) 0.0303(11) 0.0279(10) 0.0009(9) 0.0079(8) -0.0030(9)
C6B 0.0292(11) 0.0335(11) 0.0286(10) 0.0006(9) 0.0091(8) -0.0040(9)
N7B 0.0341(11) 0.0420(12) 0.0545(14) 0.0121(11) 0.0096(10) -0.0094(10)
C8B 0.0291(13) 0.0583(19) 0.070(2) 0.0156(16) 0.0045(13) -0.0031(12)
C9B 0.0331(13) 0.0443(15) 0.0516(16) 0.0101(12) 0.0075(11) 0.0034(11)
N10B 0.0293(9) 0.0304(10) 0.0342(10) 0.0021(8) 0.0096(8) 0.0002(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V O 1.6016(19) . ?
V N1A 2.100(2) . ?
V N10B 2.120(2) . ?
V N1B 2.125(2) . ?
V N10A 2.346(2) . ?
V Cl1 2.3592(8) . ?
N1A C5A 1.331(3) . ?
N1A C2A 1.380(3) . ?
C2A C3A 1.361(4) . ?
C3A N4A 1.367(4) . ?
N4A C5A 1.333(3) . ?
C5A C6A 1.444(3) . ?
C6A N10A 1.329(3) . ?
C6A N7A 1.347(3) . ?
N7A C8A 1.369(3) . ?
C8A C9A 1.362(4) . ?
C9A N10A 1.373(3) . ?
N1B C5B 1.332(3) . ?
N1B C2B 1.369(3) . ?
C2B C3B 1.363(4) . ?
C3B N4B 1.372(4) . ?
N4B C5B 1.339(3) . ?
C5B C6B 1.439(3) . ?
C6B N10B 1.333(3) . ?
C6B N7B 1.334(3) . ?
N7B C8B 1.373(4) . ?
C8B C9B 1.362(4) . ?
C9B N10B 1.375(3) . ?
|
1101090.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101090.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101090
loop_
_publ_author_name
'Mohammad Abul Haj'
'Juan M. Salas'
'Miguel Quir\'os'
'Jos\'e Molina'
'Ren\'e Faure'
_publ_section_title
;
5-Oxo and 7-oxo derivatives of [1,2,4]triazolo-[1,5-a]pyrimidine:
characterization and theoretical study
;
_journal_name_full 'Journal of Molecular Structure'
_journal_page_first 165
_journal_page_last 172
_journal_paper_doi 10.1016/S0022-2860(99)00303-8
_journal_volume 519
_journal_year 2000
_chemical_formula_sum 'C5 H5 N4 O1.5'
_chemical_formula_weight 145.12
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90.0
_cell_angle_beta 109.763(3)
_cell_angle_gamma 90.0
_cell_formula_units_Z 8
_cell_length_a 28.836(3)
_cell_length_b 3.6902(2)
_cell_length_c 12.116(1)
_cell_measurement_temperature 253
_cell_volume 1213.3(5)
_exptl_crystal_density_diffrn 1.59
_refine_ls_R_factor_obs 0.036
_refine_ls_wR_factor_obs 0.037
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 11 times.
Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana
;
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_original_formula_sum 'C5 H5 O1.5 N4'
_cod_database_code 1101090
loop_
_symmetry_equiv_pos_as_xyz
+X,+Y,+Z
-X,-Y,-Z
-X+0.5,-Y+0.5,-Z
+X+0.5,+Y+0.5,+Z
-X,+Y,-Z+0.5
+X,-Y,+Z+0.5
+X+0.5,-Y+0.5,+Z+0.5
-X+0.5,+Y+0.5,-Z+0.5
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O7 0.044(1) 0.052(1) 0.0262(8) -.0006(6) 0.0084(7) 0.0044(6)
O1W 0.068(2) 0.057(2) 0.043(1) 0.0000 0.017(1) 0.0000
N1 0.036(1) 0.041(1) 0.029(1) -.0018(8) 0.0169(9) -.0030(8)
N3 0.040(1) 0.042(1) 0.029(1) 0.0004(8) 0.0087(8) 0.0020(8)
N4 0.046(1) 0.039(1) 0.0236(9) -.0017(8) 0.0144(9) -.0009(8)
N8 0.032(1) 0.0308(9) 0.0238(9) -.0015(7) 0.0113(8) -.0002(7)
C2 0.039(1) 0.038(1) 0.037(1) -.005(1) 0.012(1) -.002(1)
C5 0.050(1) 0.032(1) 0.038(1) -.003(1) 0.022(1) -.001(1)
C6 0.040(1) 0.035(1) 0.038(1) -.001(1) 0.019(1) 0.0008(9)
C7 0.035(1) 0.028(1) 0.029(1) -.0057(9) 0.010(1) 0.0022(9)
C3A 0.037(1) 0.029(1) 0.023(1) -.0040(9) 0.009(1) 0.0002(8)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_thermal_displace_type
O7 O 0.19220(5) 0.2756(3) 0.2821(1) 0.0424(7) 1.00 Uani
O1W O 0.00000 0.9654(6) -0.2500 0.0584(7) 0.50 Uani
N1 N 0.09740(6) 0.5717(4) 0.1766(1) 0.0360(9) 1.00 Uani
N3 N 0.06160(6) 0.6352(4) -0.0212(1) 0.0388(9) 1.00 Uani
N4 N 0.12880(6) 0.3737(4) -0.0714(1) 0.037(1) 1.00 Uani
N8 N 0.12800(5) 0.4396(4) 0.1194(1) 0.0298(8) 1.00 Uani
C2 C 0.05880(8) 0.6824(5) 0.0886(2) 0.040(1) 1.00 Uani
C5 C 0.17440(9) 0.2234(5) -0.0249(2) 0.041(1) 1.00 Uani
C6 C 0.19740(8) 0.1778(5) 0.0914(2) 0.039(1) 1.00 Uani
C7 C 0.17540(7) 0.2932(5) 0.1751(2) 0.032(1) 1.00 Uani
C3A C 0.10530(7) 0.4835(5) 0.0022(2) 0.031(1) 1.00 Uani
H4 H 0.1134(8) 0.422(6) -0.161(2) 0.05(1) 1.00 Uiso
H2 H 0.0276(9) 0.798(6) 0.106(2) 0.050(6) 1.00 Uiso
H6 H 0.2305(9) 0.078(6) 0.124(2) 0.050(7) 1.00 Uiso
H5 H 0.1885(9) 0.138(6) -0.089(2) 0.050(6) 1.00 Uiso
H1W H 0.017(1) 0.822(7) -0.187(2) 0.05(1) 1.00 Uiso
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O7 C7 1.223(3) . . ?
N1 N8 1.382(2) . . ?
N1 C2 1.320(3) . . ?
N3 C2 1.372(3) . . ?
N3 C3A 1.319(3) . . ?
N4 C5 1.363(3) . . ?
N4 C3A 1.350(3) . . ?
N8 C7 1.412(3) . . ?
N8 C3A 1.358(3) . . ?
C5 C6 1.349(3) . . ?
C6 C7 1.429(3) . . ?
O1W H1W 0.93(3) . . ?
C6 H6 0.97(3) . . ?
|
1101091.cif | #------------------------------------------------------------------------------
#$Date: 2016-01-20 14:26:12 +0200 (Wed, 20 Jan 2016) $
#$Revision: 174623 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101091.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101091
loop_
_publ_author_name
'Bahija Abouhamza'
'Larbi El Firdoussi'
'Sma\"il Allaoud'
'Abdellah Karim'
'Alejandro F. Barrero'
'Miguel Quir\'os'
_publ_section_title
;
(\h^6^-Arylhimachalene)tricarbonylchromium(0)
;
_journal_issue 3
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first 361
_journal_page_last 363
_journal_paper_doi 10.1107/S0108270198012876
_journal_volume 55
_journal_year 1999
_chemical_formula_sum 'C18 H22 Cr O3'
_chemical_formula_weight 338.36
_space_group_IT_number 19
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall 'P 2ac 2ab'
_symmetry_space_group_name_H-M 'P 21 21 21'
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 9.3138(8)
_cell_length_b 10.1641(8)
_cell_length_c 18.0633(15)
_cell_measurement_temperature 293(2)
_cell_volume 1710.0(2)
_diffrn_ambient_temperature 293(2)
_exptl_crystal_density_diffrn 1.314
_refine_ls_R_factor_obs 0.0858
_refine_ls_wR_factor_obs 0.0890
_cod_duplicate_entry 2008277
_cod_database_code 1101091
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cr 0.0458(5) 0.0414(4) 0.0508(5) 0.0051(5) 0.0034(6) 0.0019(5)
C1C 0.061(4) 0.049(4) 0.091(5) 0.010(4) -0.005(5) 0.006(4)
O1C 0.110(4) 0.043(3) 0.137(4) -0.009(3) -0.025(4) 0.004(3)
C2C 0.064(4) 0.045(4) 0.051(4) 0.002(3) 0.004(4) 0.006(3)
O2C 0.067(3) 0.088(4) 0.075(3) -0.007(3) -0.017(3) 0.026(3)
C3C 0.054(4) 0.071(5) 0.088(5) 0.023(4) 0.017(4) 0.004(4)
O3C 0.106(5) 0.156(5) 0.104(4) 0.070(4) 0.052(4) 0.028(5)
C1 0.053(3) 0.034(3) 0.046(3) 0.004(3) -0.005(3) 0.005(3)
C2 0.061(4) 0.047(3) 0.045(3) 0.005(3) 0.005(3) 0.001(3)
C3 0.068(5) 0.043(3) 0.044(3) 0.001(3) 0.000(4) -0.001(4)
C4 0.068(4) 0.049(3) 0.051(4) -0.004(3) -0.016(4) 0.001(4)
C5 0.051(4) 0.052(4) 0.069(4) 0.006(4) -0.008(3) 0.004(3)
C6 0.049(4) 0.041(3) 0.051(4) 0.006(3) -0.006(3) 0.013(3)
C7 0.062(5) 0.066(4) 0.060(4) -0.006(4) 0.002(3) 0.023(4)
C8 0.099(6) 0.069(5) 0.068(5) -0.011(4) -0.007(5) 0.039(5)
C9 0.129(7) 0.050(4) 0.082(5) -0.020(4) -0.024(5) 0.022(5)
C10 0.107(6) 0.047(4) 0.072(5) -0.006(4) -0.022(5) -0.005(4)
C11 0.067(5) 0.051(4) 0.058(4) -0.003(3) -0.012(4) -0.002(4)
C12 0.071(5) 0.083(5) 0.089(6) -0.008(5) -0.010(4) -0.026(4)
C13 0.078(5) 0.075(4) 0.059(4) -0.012(5) -0.026(4) -0.001(5)
C14 0.098(6) 0.068(5) 0.054(4) -0.010(3) 0.014(4) -0.019(4)
C15 0.065(5) 0.123(8) 0.103(6) -0.017(6) 0.020(5) 0.027(5)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cr Cr 0.68125(10) 0.62087(9) 0.42642(5) 0.0460(2) Uani 1 d . .
C1C C 0.6985(8) 0.7905(6) 0.4611(4) 0.067(2) Uani 1 d . .
O1C O 0.7093(6) 0.8974(4) 0.4820(3) 0.097(2) Uani 1 d . .
C2C C 0.5029(7) 0.6635(6) 0.3907(3) 0.053(2) Uani 1 d . .
O2C O 0.3897(5) 0.6893(5) 0.3686(3) 0.077(2) Uani 1 d . .
C3C C 0.7556(7) 0.6737(7) 0.3382(4) 0.071(2) Uani 1 d . .
O3C O 0.8001(6) 0.7033(6) 0.2805(3) 0.122(2) Uani 1 d . .
C1 C 0.6374(6) 0.4027(5) 0.4210(3) 0.0446(14) Uani 1 d . .
C2 C 0.5812(7) 0.4591(5) 0.4873(3) 0.051(2) Uani 1 d . .
H2 H 0.4839(7) 0.4470(5) 0.4967(3) 0.061 Uiso 1 d R .
C3 C 0.6600(7) 0.5305(5) 0.5393(3) 0.051(2) Uani 1 d . .
C4 C 0.8058(8) 0.5496(5) 0.5232(3) 0.056(2) Uani 1 d . .
H4 H 0.8631(8) 0.5962(5) 0.5562(3) 0.067 Uiso 1 d R .
C5 C 0.8659(7) 0.4997(6) 0.4591(3) 0.057(2) Uani 1 d . .
H5 H 0.9625(7) 0.5155(6) 0.4497(3) 0.069 Uiso 1 d R .
C6 C 0.7867(6) 0.4259(5) 0.4069(3) 0.047(2) Uani 1 d . .
C7 C 0.8652(7) 0.3688(7) 0.3396(3) 0.063(2) Uani 1 d . .
H7 H 0.8080(7) 0.3911(7) 0.2959(3) 0.075 Uiso 1 d R .
C8 C 0.8708(8) 0.2183(7) 0.3438(4) 0.079(2) Uani 1 d . .
H81 H 0.8959(8) 0.1933(7) 0.3940(4) 0.095 Uiso 1 d R .
H82 H 0.9473(8) 0.1879(7) 0.3116(4) 0.095 Uiso 1 d R .
C9 C 0.7343(9) 0.1487(7) 0.3221(4) 0.087(3) Uani 1 d . .
H91 H 0.7527(9) 0.0548(7) 0.3233(4) 0.104 Uiso 1 d R .
H92 H 0.7118(9) 0.1717(7) 0.2713(4) 0.104 Uiso 1 d R .
C10 C 0.6013(9) 0.1756(6) 0.3690(4) 0.075(2) Uani 1 d . .
H101 H 0.5251(9) 0.1181(6) 0.3518(4) 0.090 Uiso 1 d R .
H102 H 0.6234(9) 0.1500(6) 0.4194(4) 0.090 Uiso 1 d R .
C11 C 0.5400(8) 0.3171(6) 0.3715(4) 0.059(2) Uani 1 d . .
C12 C 0.3887(7) 0.3047(7) 0.4043(4) 0.081(2) Uani 1 d . .
H121 H 0.3302(14) 0.2517(33) 0.3723(12) 0.097 Uiso 1 d R .
H122 H 0.3463(18) 0.3903(8) 0.4095(20) 0.097 Uiso 1 d R .
H123 H 0.3951(8) 0.2635(36) 0.4521(11) 0.097 Uiso 1 d R .
C13 C 0.5178(7) 0.3728(7) 0.2938(3) 0.071(2) Uani 1 d . .
H131 H 0.4679(40) 0.3095(19) 0.2639(7) 0.085 Uiso 1 d R .
H132 H 0.6093(7) 0.3919(37) 0.2719(9) 0.085 Uiso 1 d R .
H133 H 0.4621(38) 0.4522(24) 0.2967(4) 0.085 Uiso 1 d R .
C14 C 0.5947(8) 0.5849(6) 0.6092(3) 0.073(2) Uani 1 d . .
H141 H 0.6108(38) 0.5244(21) 0.6492(6) 0.088 Uiso 1 d R .
H142 H 0.4934(11) 0.5969(37) 0.6023(8) 0.088 Uiso 1 d R .
H143 H 0.6383(32) 0.6680(21) 0.6208(13) 0.088 Uiso 1 d R .
C15 C 1.0169(7) 0.4252(8) 0.3281(4) 0.097(3) Uani 1 d . .
H151 H 1.0116(10) 0.5195(8) 0.3277(26) 0.116 Uiso 1 d R .
H152 H 1.0538(22) 0.3947(40) 0.2816(14) 0.116 Uiso 1 d R .
H153 H 1.0794(15) 0.3972(39) 0.3673(16) 0.116 Uiso 1 d R .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr C3C 1.819(7) . ?
Cr C2C 1.834(7) . ?
Cr C1C 1.841(7) . ?
Cr C2 2.187(6) . ?
Cr C5 2.196(6) . ?
Cr C4 2.220(6) . ?
Cr C6 2.240(5) . ?
Cr C3 2.245(6) . ?
Cr C1 2.257(5) . ?
C1C O1C 1.155(7) . ?
C2C O2C 1.158(7) . ?
C3C O3C 1.161(7) . ?
C1 C2 1.427(7) . ?
C1 C6 1.433(8) . ?
C1 C11 1.542(8) . ?
C2 C3 1.395(8) . ?
C3 C4 1.402(9) . ?
C3 C14 1.507(7) . ?
C4 C5 1.383(8) . ?
C5 C6 1.413(7) . ?
C6 C7 1.531(8) . ?
C7 C8 1.533(9) . ?
C7 C15 1.539(9) . ?
C8 C9 1.507(9) . ?
C9 C10 1.526(9) . ?
C10 C11 1.548(8) . ?
C11 C13 1.528(8) . ?
C11 C12 1.535(9) . ?
|
1101092.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/10/1101092.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101092
loop_
_publ_author_name
'\'Angel Garc\'ia Raso'
'Juan J. Fiol'
'Ferran B\'adenas'
'Rosa Cons'
'\'Angel Terr\'on'
'Miguel Quir\'os'
_publ_section_title
;
Synthesis and structural studies of metal-acyclovir (ACV)
complexes: [Ni(or Co)(ACV)~2~(H~2~O)~4~]Cl~2~.2ACV,
[Zn(ACV)Cl~2~(H~2~O)], [Cd(ACV)Cl~2~].H~2~O and
[{Hg(ACV)Cl~2~}~x~]. Recognition of acyclovir by Ni-ACV
;
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first 167
_journal_page_last 173
_journal_year 1999
_chemical_formula_sum 'C8 H13 Cd Cl2 N5 O4'
_chemical_formula_weight 426.53
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 84.702(6)
_cell_angle_beta 75.186(6)
_cell_angle_gamma 78.932(5)
_cell_formula_units_Z 2
_cell_length_a 7.2653(5)
_cell_length_b 7.9452(6)
_cell_length_c 12.5441(10)
_cell_measurement_temperature 293(2)
_cell_volume 686.30(9)
_diffrn_ambient_temperature 293(2)
_exptl_crystal_density_diffrn 2.064
_refine_ls_R_factor_obs 0.0220
_refine_ls_wR_factor_obs 0.0580
_cod_database_code 1101092
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd 0.01884(8) 0.02437(8) 0.02173(8) 0.00193(5) -0.00489(5) -0.00218(5)
Cl1 0.0277(2) 0.0338(2) 0.0279(2) -0.0085(2) 0.0011(2) -0.0116(2)
Cl2 0.0328(2) 0.0334(2) 0.0388(2) 0.0141(2) -0.0188(2) -0.0135(2)
N1 0.0253(7) 0.0262(7) 0.0212(6) 0.0016(5) -0.0037(5) -0.0057(6)
C2 0.0225(7) 0.0330(8) 0.0207(7) -0.0026(6) -0.0053(6) -0.0039(6)
N2 0.0389(9) 0.0439(10) 0.0204(7) -0.0013(6) 0.0005(7) -0.0043(8)
N3 0.0278(7) 0.0283(7) 0.0207(6) -0.0038(5) -0.0034(6) -0.0005(6)
C4 0.0213(7) 0.0234(7) 0.0224(7) -0.0011(6) -0.0070(6) -0.0013(6)
C5 0.0194(7) 0.0227(7) 0.0206(7) 0.0001(5) -0.0031(6) -0.0020(6)
C6 0.0206(7) 0.0234(7) 0.0213(7) -0.0002(6) -0.0050(6) -0.0043(6)
O6 0.0324(7) 0.0223(6) 0.0289(6) 0.0009(5) -0.0005(5) -0.0016(5)
N7 0.0216(7) 0.0247(7) 0.0228(7) 0.0025(5) -0.0010(5) -0.0014(5)
C8 0.0225(7) 0.0256(8) 0.0271(8) 0.0023(6) -0.0028(6) -0.0016(6)
N9 0.0242(7) 0.0211(6) 0.0265(7) -0.0007(5) -0.0065(6) 0.0007(5)
C10 0.0316(9) 0.0214(7) 0.0324(9) -0.0048(6) -0.0143(7) 0.0006(6)
O10 0.0227(6) 0.0300(6) 0.0211(5) -0.0007(5) -0.0053(5) 0.0018(5)
C11 0.0241(8) 0.0247(7) 0.0220(7) -0.0023(6) -0.0034(6) -0.0006(6)
C12 0.0291(8) 0.0229(7) 0.0252(8) -0.0024(6) -0.0094(7) -0.0013(6)
O12 0.0284(6) 0.0223(5) 0.0230(6) -0.0009(4) -0.0045(5) 0.0037(5)
O1W 0.0396(9) 0.0392(9) 0.0563(11) 0.0212(8) -0.0051(8) -0.0090(7)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cd Cd 0.72444(2) -0.013408(14) 0.058250(9) 0.02207(6) Uani 1 d . .
Cl1 Cl 0.98853(7) 0.14676(6) 0.09795(4) 0.02994(10) Uani 1 d . .
Cl2 Cl 0.53490(7) 0.21052(6) -0.05272(4) 0.03309(11) Uani 1 d . .
N1 N 0.2982(2) -0.0923(2) 0.48966(12) 0.0246(3) Uani 1 d . .
H1 H 0.2914(2) -0.1865(2) 0.52893(12) 0.030 Uiso 1 d R .
C2 C 0.1872(3) 0.0554(2) 0.53592(14) 0.0254(3) Uani 1 d . .
N2 N 0.0775(3) 0.0403(3) 0.63987(14) 0.0363(4) Uani 1 d . .
H21 H 0.0042(3) 0.1293(3) 0.67135(14) 0.044 Uiso 1 d R .
H22 H 0.0809(3) -0.0584(3) 0.67454(14) 0.044 Uiso 1 d R .
N3 N 0.1808(2) 0.2078(2) 0.48336(12) 0.0265(3) Uani 1 d . .
C4 C 0.2995(2) 0.2020(2) 0.38170(14) 0.0224(3) Uani 1 d . .
C5 C 0.4187(2) 0.0617(2) 0.32798(13) 0.0215(3) Uani 1 d . .
C6 C 0.4205(2) -0.1015(2) 0.38473(14) 0.0217(3) Uani 1 d . .
O6 O 0.5159(2) -0.2426(2) 0.35216(11) 0.0298(3) Uani 1 d . .
N7 N 0.5214(2) 0.1132(2) 0.22420(12) 0.0245(3) Uani 1 d . .
C8 C 0.4642(3) 0.2802(2) 0.2177(2) 0.0262(3) Uani 1 d . .
H8 H 0.5100(3) 0.3497(2) 0.1567(2) 0.031 Uiso 1 d R .
N9 N 0.3302(2) 0.3413(2) 0.31016(13) 0.0246(3) Uani 1 d . .
C10 C 0.2264(3) 0.5174(2) 0.3235(2) 0.0277(3) Uani 1 d . .
H101 H 0.1986(3) 0.5449(2) 0.4004(2) 0.033 Uiso 1 d R .
H102 H 0.3076(3) 0.5952(2) 0.2801(2) 0.033 Uiso 1 d R .
O10 O 0.0524(2) 0.5413(2) 0.29010(10) 0.0255(2) Uani 1 d . .
C11 C 0.0795(3) 0.5386(2) 0.17221(14) 0.0245(3) Uani 1 d . .
H111 H 0.1355(3) 0.4238(2) 0.14721(14) 0.029 Uiso 1 d R .
H112 H 0.1661(3) 0.6162(2) 0.13466(14) 0.029 Uiso 1 d R .
C12 C -0.1146(3) 0.5938(2) 0.14754(15) 0.0255(3) Uani 1 d . .
H121 H -0.1031(3) 0.5863(2) 0.06929(15) 0.031 Uiso 1 d R .
H122 H -0.2022(3) 0.5188(2) 0.18786(15) 0.031 Uiso 1 d R .
O12 O -0.1897(2) 0.7671(2) 0.17925(11) 0.0260(3) Uani 1 d D .
H12 H -0.2839(29) 0.7701(33) 0.2321(17) 0.031 Uiso 1 d D .
O1W O 0.2895(3) -0.4213(2) 0.5902(2) 0.0475(4) Uani 1 d D .
H11W H 0.3685(40) -0.5119(30) 0.5917(27) 0.057 Uiso 1 d D .
H12W H 0.1804(31) -0.4456(42) 0.6199(25) 0.057 Uiso 1 d D .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd O12 2.3050(13) 1_645 ?
Cd N7 2.4018(15) . ?
Cd Cl2 2.5654(5) . ?
Cd Cl1 2.5993(5) 2_755 ?
Cd Cl1 2.6631(5) . ?
Cd Cl2 2.6884(5) 2_655 ?
Cl1 Cd 2.5993(5) 2_755 ?
Cl2 Cd 2.6884(5) 2_655 ?
N1 C2 1.374(2) . ?
N1 C6 1.386(2) . ?
N1 O1W 2.801(2) . ?
C2 N3 1.323(2) . ?
C2 N2 1.351(2) . ?
N3 C4 1.344(2) . ?
C4 N9 1.374(2) . ?
C4 C5 1.385(2) . ?
C5 N7 1.393(2) . ?
C5 C6 1.419(2) . ?
C6 O6 1.243(2) . ?
N7 C8 1.313(2) . ?
C8 N9 1.369(2) . ?
N9 C10 1.458(2) . ?
C10 O10 1.405(2) . ?
O10 C11 1.443(2) . ?
C11 C12 1.496(2) . ?
C12 O12 1.433(2) . ?
O12 Cd 2.3050(13) 1_465 ?
O12 O6 2.636(2) 1_465 ?
O1W O10 2.841(2) 2_556 ?
O1W O6 2.893(2) 2_646 ?
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