file_name stringlengths 11 11 | content stringlengths 1.16k 56.6M |
|---|---|
1100193.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/01/1100193.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_1100193
loop_
_publ_author_name
K.Harms
M.Marsch
_journal_name_full 'Private Communication'
_journal_year 2000
_chemical_formula_moiety
;
C20 H26 N2
;
_chemical_formula_sum 'C20 H26 N2'
_chemical_name_systematic
;
4,4'-Di-t-butylazobenzene
;
_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
_cell_angle_beta 96.089(18)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 6.3611(16)
_cell_length_b 16.313(4)
_cell_length_c 8.6460(15)
_cell_volume 892.122
_diffrn_ambient_temperature 213
_refine_ls_R_factor_gt 6.55
_refine_ls_wR_factor_gt 6.55
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 1100193
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,1/2+z
3 -x,-y,-z
4 -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
N1 N 0.0956(3) 0.48968(11) 0.5054(2)
C1 C 0.1683(4) 0.45217(12) 0.6503(2)
C2 C 0.0541(4) 0.44676(14) 0.7764(3)
H1 H -0.08240 0.46940 0.77140
C3 C 0.1400(4) 0.40811(14) 0.9099(3)
H2 H 0.06030 0.40530 0.99530
C4 C 0.3409(3) 0.37298(12) 0.9232(2)
C5 C 0.4539(4) 0.38017(16) 0.7961(3)
H3 H 0.59060 0.35770 0.80070
C6 C 0.3696(4) 0.41988(16) 0.6616(3)
H4 H 0.45070 0.42480 0.57730
C7 C 0.4291(4) 0.32708(13) 1.0693(2)
C8? C 0.544(4) 0.3919(11) 1.1663(19)
H5? H 0.44280 0.42400 1.21770
H6? H 0.61800 0.42740 1.10060
H7? H 0.64420 0.36650 1.24390
C9? C 0.266(4) 0.301(3) 1.170(4)
H8? H 0.32710 0.29910 1.27770
H9? H 0.21410 0.24670 1.13870
H10? H 0.14900 0.33940 1.15990
C10 C 0.620(8) 0.267(2) 1.019(4)
H11 H 0.71820 0.29850 0.96450
H12 H 0.55930 0.22340 0.95080
H13 H 0.69500 0.24230 1.11120
C11 C 0.393(12) 0.380(2) 1.230(5)
H14 H 0.52220 0.40870 1.26690
H15 H 0.35510 0.34280 1.31010
H16 H 0.27990 0.41970 1.20660
C12 C 0.311(9) 0.254(3) 1.080(5)
H17 H 0.37170 0.22200 1.16860
H18 H 0.31380 0.22220 0.98580
H19 H 0.16550 0.26770 1.09430
C13? C 0.650(5) 0.300(4) 1.056(3)
H20? H 0.74250 0.34700 1.05740
H21? H 0.65490 0.27030 0.95840
H22? H 0.69670 0.26370 1.14180
C14? C 0.3438(14) 0.3587(6) 1.2137(9)
H23? H 0.40910 0.32920 1.30370
H24? H 0.19190 0.35070 1.20510
H25? H 0.37530 0.41670 1.22560
C15? C 0.354(3) 0.2368(9) 1.0448(19)
H26? H 0.40710 0.20430 1.13460
H27? H 0.40810 0.21470 0.95260
H28? H 0.20100 0.23500 1.03200
C16? C 0.6677(14) 0.3318(6) 1.1040(9)
H29? H 0.71000 0.38850 1.12070
H30? H 0.73360 0.30970 1.01670
H31? H 0.71200 0.30010 1.19660
N1B* N -0.0956(3) 0.51032(11) 0.4946(2)
C1B* C -0.1683(4) 0.54783(12) 0.3497(2)
C2B* C -0.0541(4) 0.55324(14) 0.2236(3)
H1B* H 0.08240 0.53060 0.22860
C3B* C -0.1400(4) 0.59189(14) 0.0901(3)
H2B* H -0.06030 0.59470 0.00470
C4B* C -0.3409(3) 0.62702(12) 0.0768(2)
C5B* C -0.4539(4) 0.61983(16) 0.2039(3)
H3B* H -0.59060 0.64230 0.19930
C6B* C -0.3696(4) 0.58012(16) 0.3384(3)
H4B* H -0.45070 0.57520 0.42270
C7B* C -0.4291(4) 0.67292(13) -0.0693(2)
C10B* C -0.620(8) 0.733(2) -0.019(4)
H11B* H -0.71820 0.70150 0.03550
H12B* H -0.55930 0.77660 0.04920
H13B* H -0.69500 0.75770 -0.11120
C11B* C -0.393(12) 0.620(2) -0.230(5)
H14B* H -0.52220 0.59130 -0.26690
H15B* H -0.35510 0.65720 -0.31010
H16B* H -0.27990 0.58030 -0.20660
C12B* C -0.311(9) 0.746(3) -0.080(5)
H17B* H -0.37170 0.77800 -0.16860
H18B* H -0.31380 0.77780 0.01420
H19B* H -0.16550 0.73230 -0.09430
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
|
1100194.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/01/1100194.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_1100194
loop_
_publ_author_name
K.Harms
M.Marsch
_journal_name_full 'Private Communication'
_journal_year 2000
_chemical_formula_moiety
;
C23 H23 N1 O2
;
_chemical_formula_sum 'C23 H23 N O2'
_chemical_name_systematic
;
2-(Adamantyl)-7-nitrofluorene
;
_space_group_IT_number 11
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2yb'
_symmetry_space_group_name_H-M 'P 1 21/m 1'
_cell_angle_alpha 90
_cell_angle_beta 98.280(3)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 8.3847(2)
_cell_length_b 6.8914(4)
_cell_length_c 14.8257(4)
_cell_volume 847.734
_diffrn_ambient_temperature 223
_exptl_crystal_density_diffrn 1.353
_refine_ls_R_factor_gt 5.82
_refine_ls_wR_factor_gt 5.82
_cod_original_sg_symbol_H-M 'P 21/m'
_cod_original_formula_sum 'C23 H23 N1 O2'
_cod_database_code 1100194
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,1/2-y,z
3 -x,-y,-z
4 -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
O1 O -0.9140(2) 0.25000 -0.18201(15)
C1 C -0.6357(3) 0.25000 -0.15367(18)
N1 N -0.7886(3) 0.25000 -0.21548(16)
C2 C -0.6402(3) 0.25000 -0.06050(18)
H1 H -0.73890 0.25000 -0.03740
O2 O -0.7851(3) 0.25000 -0.29735(15)
C3 C -0.4960(3) 0.25000 -0.00289(18)
C4 C -0.3487(3) 0.25000 -0.03803(18)
C5 C -0.3469(3) 0.25000 -0.13183(18)
H2 H -0.24860 0.25000 -0.15530
C6 C -0.4916(4) 0.25000 -0.18998(18)
H3 H -0.49260 0.25000 -0.25350
C7 C -0.4657(3) 0.25000 0.09965(17)
H4 H -0.51130 0.13410 0.12450
H5 H -0.51130 0.36590 0.12450
C8 C -0.2835(3) 0.25000 0.11990(18)
C9 C -0.2177(3) 0.25000 0.03836(18)
C10 C -0.0516(3) 0.25000 0.04052(19)
H6 H -0.00620 0.25000 -0.01390
C11 C 0.0453(3) 0.25000 0.12380(19)
H7 H 0.15770 0.25000 0.12520
C12 C -0.0174(3) 0.25000 0.20689(18)
C13 C -0.1845(3) 0.25000 0.20338(17)
H8 H -0.23010 0.25000 0.25770
C14 C 0.0986(3) 0.25000 0.29662(17)
C15 C 0.0095(3) 0.25000 0.38075(18)
H9 H -0.064(3) 0.132(3) 0.3790(15)
C16 C 0.1313(3) 0.25000 0.46864(19)
H10 H 0.073(4) 0.25000 0.523(3)
C17 C 0.2368(3) 0.0688(4) 0.47209(14)
H11 H 0.170(3) -0.057(4) 0.4725(18)
H12 H 0.315(3) 0.067(4) 0.5296(16)
C18 C 0.3288(2) 0.0688(4) 0.39016(14)
H13 H 0.397(3) -0.051(4) 0.3911(16)
C19 C 0.2069(2) 0.0680(4) 0.30201(13)
H14 H 0.137(3) -0.055(4) 0.2996(16)
H15 H 0.266(3) 0.062(4) 0.2504(17)
C20 C 0.4340(3) 0.25000 0.3923(2)
H16 H 0.520(4) 0.25000 0.446(2)
H17 H 0.490(4) 0.25000 0.340(2)
H9A H -0.064(3) 0.368(3) 0.3790(15)
C19A C 0.2069(2) 0.4320(4) 0.30201(13)
C18A C 0.3288(2) 0.4312(4) 0.39016(14)
C17A C 0.2368(3) 0.4312(4) 0.47209(14)
H13A H 0.397(3) 0.551(4) 0.3911(16)
H14A H 0.137(3) 0.555(4) 0.2996(16)
H15A H 0.266(3) 0.438(4) 0.2504(17)
H11A H 0.170(3) 0.557(4) 0.4725(18)
H12A H 0.315(3) 0.433(4) 0.5296(16)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
|
1100195.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/01/1100195.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_1100195
loop_
_publ_author_name
K.Harms
M.Marsch
_journal_name_full 'Private Communication'
_journal_year 2000
_chemical_formula_moiety
;
2(C12 H30 Li1 O6 1+),Cl4 Mo2 O5 2-
;
_chemical_formula_sum 'C24 H60 Cl4 Li2 Mo2 O17'
_chemical_name_systematic
;
bis(tris(1,2-Dimethoxyethane-O,O')-lithium) bis(\m~2~-chloro)-(\m~2~-oxo)-dich
loro-tetraoxo-di-molybdenum
;
_space_group_IT_number 29
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 29
_symmetry_space_group_name_Hall 'P 2c -2ac'
_symmetry_space_group_name_H-M 'P c a 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 20.449(2)
_cell_length_b 12.7631(12)
_cell_length_c 16.5388(15)
_cell_volume 4316.505
_diffrn_ambient_temperature 208
_exptl_crystal_density_diffrn 1.49
_refine_ls_R_factor_gt 6.76
_refine_ls_wR_factor_gt 6.76
_cod_database_code 1100195
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2+x,-y,z
4 1/2-x,y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mo1 Mo 0.42747(4) 0.75497(7) 0.36975(5)
Cl1 Cl 0.36268(13) 0.8897(2) 0.4706(2)
O1 O 0.3596(4) 0.7450(7) 0.3109(5)
Li1 Li 0.2407(10) 0.2839(14) 0.7229(16)
Mo2 Mo 0.40727(4) 0.73675(7) 0.56591(6)
Cl2 Cl 0.43266(17) 0.8765(2) 0.6547(2)
O2 O 0.4806(4) 0.6732(6) 0.3245(5)
Li2 Li 0.5899(9) 0.2604(12) 0.4814(14)
Cl3 Cl 0.51383(13) 0.8070(2) 0.48381(18)
O3 O 0.4550(4) 0.6491(6) 0.6147(4)
O4 O 0.3321(4) 0.7118(7) 0.6027(6)
Cl4 Cl 0.46635(14) 0.9105(2) 0.3089(2)
O5 O 0.4015(4) 0.6720(5) 0.4630(5)
O6 O 0.3220(4) 0.2407(8) 0.7884(7)
C1 C 0.3686(7) 0.1827(15) 0.7391(14)
H1 H 0.39590 0.13900 0.77420
H2 H 0.39730 0.23220 0.71090
O7 O 0.2939(5) 0.1804(7) 0.6371(8)
C2 C 0.3349(9) 0.1153(14) 0.6789(16)
H3 H 0.36670 0.08280 0.64230
H4 H 0.31000 0.05990 0.70610
C3 C 0.3507(9) 0.3005(17) 0.8493(15)
H5 H 0.36610 0.25470 0.89200
H6 H 0.31870 0.34910 0.87100
H7 H 0.38730 0.33940 0.82710
C4 C 0.2609(9) 0.1237(13) 0.5727(13)
H8 H 0.29310 0.09480 0.53590
H9 H 0.23230 0.17110 0.54350
H10 H 0.23510 0.06720 0.59580
O8 O 0.1813(4) 0.1638(8) 0.7744(6)
C5 C 0.1209(8) 0.1580(13) 0.7432(10)
H11 H 0.08980 0.17590 0.78610
H12 H 0.11270 0.08500 0.72800
O9 O 0.1561(4) 0.2886(7) 0.6550(6)
C6 C 0.1071(7) 0.2200(13) 0.6771(10)
H13 H 0.09760 0.17440 0.63090
H14 H 0.06750 0.26060 0.68860
C7 C 0.1981(7) 0.0964(13) 0.8378(11)
H15 H 0.18520 0.12760 0.88880
H16 H 0.24500 0.08510 0.83770
H17 H 0.17590 0.03000 0.83080
C8 C 0.1415(8) 0.3510(11) 0.5883(10)
H18 H 0.11370 0.31240 0.55140
H19 H 0.18170 0.37030 0.56090
H20 H 0.11910 0.41390 0.60610
O10 O 0.2785(4) 0.4229(6) 0.6719(6)
C9 C 0.2678(8) 0.5143(9) 0.7203(12)
H21 H 0.26780 0.57700 0.68600
H22 H 0.30280 0.52150 0.76030
O11 O 0.2076(4) 0.4128(8) 0.8103(7)
C10 C 0.2039(8) 0.5036(12) 0.7615(10)
H23 H 0.19520 0.56540 0.79500
H24 H 0.16870 0.49670 0.72170
C11 C 0.3351(8) 0.4299(12) 0.6259(11)
H25 H 0.33940 0.50030 0.60470
H26 H 0.33280 0.38040 0.58150
H27 H 0.37270 0.41370 0.65950
C12 C 0.1546(7) 0.4050(14) 0.8647(12)
H28 H 0.15640 0.46260 0.90300
H29 H 0.15720 0.33900 0.89360
H30 H 0.11380 0.40820 0.83490
O12 O 0.6224(5) 0.1827(7) 0.5886(6)
C13 C 0.5893(8) 0.0851(10) 0.5956(10)
H31 H 0.59420 0.05790 0.65070
H32 H 0.60840 0.03430 0.55810
O13 O 0.5144(4) 0.1610(6) 0.5034(6)
C14 C 0.5201(8) 0.0995(11) 0.5773(12)
H33 H 0.49890 0.03120 0.57000
H34 H 0.49840 0.13590 0.62200
C15 C 0.6862(8) 0.1759(14) 0.6234(10)
H35 H 0.68480 0.13080 0.67060
H36 H 0.70070 0.24520 0.63920
H37 H 0.71630 0.14690 0.58400
C16 C 0.4511(6) 0.1606(12) 0.4730(13)
H38 H 0.44060 0.09110 0.45320
H39 H 0.44790 0.21060 0.42900
H40 H 0.42070 0.17980 0.51550
O14 O 0.6352(5) 0.1495(7) 0.4040(6)
C17 C 0.6925(7) 0.1782(12) 0.3720(11)
H41 H 0.68630 0.19290 0.31430
H42 H 0.72340 0.11990 0.37670
O15 O 0.6785(4) 0.3307(7) 0.4506(6)
C18 C 0.7204(6) 0.2705(10) 0.4109(12)
H43 H 0.75430 0.24730 0.44880
H44 H 0.74190 0.31320 0.36930
C19 C 0.6088(7) 0.0572(9) 0.3719(9)
H45 H 0.61200 0.05900 0.31340
H46 H 0.56330 0.05140 0.38760
H47 H 0.63290 -0.00260 0.39240
C20 C 0.7060(6) 0.4182(9) 0.4870(12)
H48 H 0.73800 0.39610 0.52670
H49 H 0.67200 0.45870 0.51340
H50 H 0.72720 0.46110 0.44620
O16 O 0.5347(4) 0.3502(6) 0.3924(5)
C21 C 0.5293(7) 0.453(1) 0.4228(10)
H51 H 0.49790 0.49300 0.39050
H52 H 0.57180 0.48830 0.41970
O17 O 0.5547(4) 0.3919(6) 0.5510(5)
C22 C 0.5072(6) 0.4481(10) 0.5083(9)
H53 H 0.50260 0.51880 0.53060
H54 H 0.46470 0.41260 0.51190
C23 C 0.5475(6) 0.3452(12) 0.3102(9)
H55 H 0.51320 0.38140 0.28080
H56 H 0.54890 0.27250 0.29320
H57 H 0.58920 0.37830 0.29900
C24 C 0.5398(7) 0.3865(11) 0.6351(8)
H58 H 0.52910 0.45590 0.65490
H59 H 0.57740 0.35980 0.66430
H60 H 0.50280 0.34010 0.64340
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
Li 1.22
Mo 1.39
O 0.68
|
1100196.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/01/1100196.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_1100196
loop_
_publ_author_name
K.Harms
M.Marsch
_journal_name_full 'Private Communication'
_journal_year 2000
_chemical_formula_moiety
;
C19 H16 O1
;
_chemical_formula_sum 'C19 H16 O'
_chemical_name_systematic
;
1-(2-Hydroxyprop-2-yl)pyrene
;
_space_group_IT_number 148
_symmetry_cell_setting rhombohedral
_symmetry_space_group_name_Hall '-R 3'
_symmetry_space_group_name_H-M 'R -3 :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 18
_cell_length_a 30.5918(13)
_cell_length_b 30.5918(13)
_cell_length_c 7.7464(10)
_cell_volume 6278.279
_diffrn_ambient_temperature ?
_exptl_crystal_density_diffrn 1.239
_refine_ls_R_factor_gt 5.07
_refine_ls_wR_factor_gt 5.07
_cod_original_sg_symbol_H-M 'R -3'
_cod_original_formula_sum 'C19 H16 O1'
_cod_database_code 1100196
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -1/3+x,1/3+y,1/3+z
5 -1/3-y,1/3+x-y,1/3+z
6 -1/3-x+y,1/3-x,1/3+z
7 1/3+x,-1/3+y,-1/3+z
8 -1/3+y,1/3-x+y,1/3-z
9 -1/3+x-y,1/3+x,1/3-z
10 -x,-y,-z
11 y,-x+y,-z
12 x-y,x,-z
13 1/3-x,-1/3-y,-1/3-z
14 1/3+y,-1/3-x+y,-1/3-z
15 1/3+x-y,-1/3+x,-1/3-z
16 -1/3-x,1/3-y,1/3-z
17 1/3-y,-1/3+x-y,-1/3+z
18 1/3-x+y,-1/3-x,-1/3+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.91806(5) 0.01406(5) 0.03770(18)
H1 H 0.9122(9) -0.0184(10) 0.000(3)
C1 C 0.74943(11) -0.09307(10) 0.2366(4)
H2 H 0.7301(10) -0.1189(10) 0.332(3)
C2 C 0.80046(10) -0.06145(9) 0.2656(4)
H3 H 0.8153(9) -0.0677(10) 0.380(3)
C3 C 0.83126(8) -0.02544(8) 0.1449(3)
C4 C 0.80868(7) -0.02093(7) -0.0089(3)
C5 C 0.83588(8) 0.01538(8) -0.1416(3)
H4 H 0.8713(8) 0.0375(8) -0.123(3)
C6 C 0.81332(9) 0.01757(9) -0.2883(3)
H5 H 0.8328(8) 0.0448(8) -0.378(3)
C7 C 0.76125(9) -0.01546(9) -0.3218(3)
C8 C 0.73751(13) -0.01343(14) -0.4719(4)
H6 H 0.7579(10) 0.012(1) -0.545(3)
C9 C 0.68696(16) -0.04534(18) -0.4976(6)
H7 H 0.6707(15) -0.0428(13) -0.593(5)
C10 C 0.65892(15) -0.08037(17) -0.3753(6)
H8 H 0.6233(13) -0.1042(12) -0.394(4)
C11 C 0.68043(10) -0.08446(11) -0.2227(4)
C12 C 0.65260(13) -0.12010(14) -0.0921(6)
H9 H 0.6155(14) -0.1435(13) -0.110(4)
C13 C 0.67318(12) -0.12365(12) 0.0518(6)
H10 H 0.6567(11) -0.1475(10) 0.149(3)
C14 C 0.72644(9) -0.09061(9) 0.0873(4)
C15 C 0.73294(8) -0.05136(9) -0.1942(3)
C16 C 0.75635(8) -0.05423(8) -0.0383(3)
C17 C 0.88730(8) 0.00875(8) 0.1864(3)
C18 C 0.90565(14) -0.01089(11) 0.3336(4)
H11 H 0.8979(9) -0.0466(9) 0.314(3)
H12 H 0.9436(11) 0.0113(10) 0.344(3)
H13 H 0.8884(11) -0.0102(10) 0.447(4)
C19 C 0.89785(12) 0.06186(9) 0.2309(4)
H14 H 0.8893(9) 0.0783(10) 0.130(3)
H15 H 0.8773(9) 0.0602(9) 0.330(3)
H16 H 0.9360(11) 0.0855(10) 0.258(3)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
|
1100197.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/01/1100197.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_1100197
loop_
_publ_author_name
U.Muller
K.Dehnicke
R.Hillwig
K.Harms
J.Pebler
A.Pilz
_journal_name_full 'Private Communication'
_journal_year 2000
_chemical_formula_moiety
;
C6 H18 Br1 N1 Sb2
;
_chemical_formula_sum 'C6 H18 Br N Sb2'
_chemical_name_systematic
;
Bromo(trimethyl)stibinimino-trimethylstibine
;
_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
_cell_angle_beta 93.90(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.163(2)
_cell_length_b 17.466(6)
_cell_length_c 10.565(3)
_cell_volume 1318.715
_diffrn_ambient_temperature 197
_exptl_crystal_density_diffrn 2.154
_refine_ls_R_factor_gt 6.46
_refine_ls_wR_factor_gt 6.46
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_original_formula_sum 'C6 H18 Br1 N1 Sb2'
_cod_database_code 1100197
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,1/2+z
3 -x,-y,-z
4 -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
Sb1 Sb 0.16542(11) 0.05777(5) 0.23937(8)
Sb2 Sb -0.16770(12) 0.22640(5) 0.29349(8)
Br1 Br -0.5143(2) 0.28929(9) 0.38271(14)
N1 N 0.0983(13) 0.1756(6) 0.2188(9)
C1 C 0.3780(22) 0.0564(12) 0.3866(14)
H1 H 0.4689(22) 0.0181(12) 0.3693(14)
H2 H 0.3247(22) 0.0449(12) 0.4654(14)
H3 H 0.4375(22) 0.1057(12) 0.3924(14)
C2 C 0.2494(23) 0.023(1) 0.0594(14)
H4 H 0.1610(23) 0.0415(10) -0.0058(14)
H5 H 0.2544(23) -0.0319(10) 0.0560(14)
H6 H 0.3710(23) 0.0436(10) 0.0467(14)
C3 C -0.0776(20) -0.0020(8) 0.2922(15)
H7 H -0.1663(20) -0.0057(8) 0.2202(15)
H8 H -0.1329(20) 0.0254(8) 0.3591(15)
H9 H -0.0429(20) -0.0524(8) 0.3211(15)
C4 C -0.1181(20) 0.1747(8) 0.4779(11)
H10 H -0.1233(20) 0.2134(8) 0.5422(11)
H11 H 0.0031(20) 0.1511(8) 0.4840(11)
H12 H -0.2122(20) 0.1367(8) 0.4897(11)
C5 C -0.3366(17) 0.1720(8) 0.1513(12)
H13 H -0.4629(17) 0.1902(8) 0.1532(12)
H14 H -0.3339(17) 0.1177(8) 0.1653(12)
H15 H -0.2907(17) 0.1831(8) 0.0700(12)
C6 C -0.0694(21) 0.3396(8) 0.2654(17)
H16 H 0.0537(21) 0.3376(8) 0.2348(17)
H17 H -0.0649(21) 0.3669(8) 0.3444(17)
H18 H -0.1526(21) 0.3653(8) 0.2043(17)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Br 1.21
N 0.68
Sb 1.46
|
1100198.cif | #------------------------------------------------------------------------------
#$Date: 2016-11-01 11:20:45 +0200 (Tue, 01 Nov 2016) $
#$Revision: 187723 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/01/1100198.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_1100198
loop_
_publ_author_name
'John, Michael'
'Auel, Carsten'
'Behrens, Christoph'
'Marsch, Michael'
'Harms, Klaus'
'Bosold, Ferdinand'
'Gschwind, Ruth M.'
'Rajamohanan, Pattuparambil R.'
'Boche, Gernot'
_publ_section_title
;
The Relation between Ion Pair Structures and Reactivities of Lithium Cuprates
;
_journal_issue 16
_journal_name_full 'Chemistry - A European Journal'
_journal_page_first 3060
_journal_page_last 3068
_journal_paper_doi
10.1002/1521-3765(20000818)6:16<3060::AID-CHEM3060>3.0.CO;2-M
_journal_volume 6
_journal_year 2000
_chemical_formula_moiety
;
C12 H30 Li1 O6 1+,C2 H6 Cu1 1-
;
_chemical_formula_sum 'C14 H36 Cu Li O6'
_chemical_name_systematic
;
tris(1,2-Dimethoxyethane)-lithium dimethyl-copper(i)
;
_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 93.518(10)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.7726(6)
_cell_length_b 17.7023(12)
_cell_length_c 15.1696(14)
_cell_volume 2083.296
_diffrn_ambient_temperature 173
_exptl_crystal_colour colorless.
_exptl_crystal_density_diffrn 1.183
_refine_ls_R_factor_gt 4.05
_refine_ls_wR_factor_gt 4.05
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_original_formula_sum 'C14 H36 Cu1 Li1 O6'
_cod_database_code 1100198
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
Cu1 Cu 0.51078(4) 0.74504(1) -0.00031(2)
O1 O 0.8935(2) 0.60393(9) 0.12627(10)
C1 C 0.4001(4) 0.66493(14) -0.06878(17)
H1 H 0.40080 0.61860 -0.03340
H2 H 0.46250 0.65620 -0.12210
H3 H 0.28090 0.67930 -0.08570
Li1 Li 1.0474(5) 0.5855(2) 0.2447(2)
O2 O 1.1731(2) 0.67620(9) 0.18741(11)
C2 C 0.6190(4) 0.82576(16) 0.0692(2)
H4 H 0.53170 0.85230 0.10140
H5 H 0.67360 0.86130 0.03000
H6 H 0.70660 0.80450 0.11140
O3 O 0.8796(2) 0.64722(10) 0.32245(11)
C3 C 0.9795(4) 0.64798(16) 0.06576(16)
H7 H 0.89460 0.67120 0.02260
H8 H 1.05770 0.61570 0.03300
O4 O 1.1980(2) 0.59823(10) 0.36674(11)
C4 C 1.0802(4) 0.70786(15) 0.11394(17)
H9 H 1.16090 0.73160 0.07420
H10 H 1.00140 0.74740 0.13380
C5 C 0.7847(4) 0.55022(18) 0.0828(2)
H11 H 0.70050 0.57620 0.04270
H12 H 0.72410 0.52140 0.12650
H13 H 0.85390 0.51570 0.04880
O5 O 0.9463(3) 0.47865(12) 0.27784(15)
O6 O 1.2091(3) 0.50569(10) 0.18337(18)
C6 C 1.2933(4) 0.72748(16) 0.2283(2)
H14 H 1.37720 0.74250 0.18590
H15 H 1.35350 0.70310 0.27930
H16 H 1.23230 0.77230 0.24790
C7 C 0.9735(4) 0.68179(17) 0.39452(19)
H17 H 0.89360 0.69850 0.43910
H18 H 1.03550 0.72670 0.37390
C8 C 1.0973(4) 0.62671(18) 0.43408(17)
H19 H 1.17270 0.65140 0.48060
H20 H 1.03500 0.58490 0.46140
C9 C 0.7417(4) 0.6931(2) 0.2872(2)
H21 H 0.66180 0.70330 0.33330
H22 H 0.68040 0.66660 0.23800
H23 H 0.78770 0.74080 0.26610
C10 C 1.3334(5) 0.5509(2) 0.4010(2)
H24 H 1.40790 0.57940 0.44360
H25 H 1.40130 0.53350 0.35260
H26 H 1.28480 0.50730 0.43040
C11 C 1.0229(4) 0.41676(15) 0.2383(2)
H27 H 0.94490 0.39850 0.18880
H28 H 1.03690 0.37540 0.28210
C12 C 1.1893(6) 0.43390(18) 0.2052(3)
H29 H 1.28040 0.42020 0.25090
H30 H 1.20560 0.40210 0.15270
C13 C 0.7971(5) 0.4632(2) 0.3215(2)
H31 H 0.70900 0.44210 0.27950
H32 H 0.75390 0.50990 0.34670
H33 H 0.82370 0.42660 0.36890
C14 C 1.3675(4) 0.52413(19) 0.1474(2)
H34 H 1.45720 0.52970 0.19520
H35 H 1.35510 0.57170 0.11450
H36 H 1.40000 0.48370 0.10740
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cu 1.52
Li 1.07
O 0.68
|
1100199.cif | #------------------------------------------------------------------------------
#$Date: 2016-11-01 11:20:45 +0200 (Tue, 01 Nov 2016) $
#$Revision: 187723 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/01/1100199.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_1100199
loop_
_publ_author_name
'John, Michael'
'Auel, Carsten'
'Behrens, Christoph'
'Marsch, Michael'
'Harms, Klaus'
'Bosold, Ferdinand'
'Gschwind, Ruth M.'
'Rajamohanan, Pattuparambil R.'
'Boche, Gernot'
_publ_section_title
;
The Relation between Ion Pair Structures and Reactivities of Lithium Cuprates
;
_journal_issue 16
_journal_name_full 'Chemistry - A European Journal'
_journal_page_first 3060
_journal_page_last 3068
_journal_paper_doi
10.1002/1521-3765(20000818)6:16<3060::AID-CHEM3060>3.0.CO;2-M
_journal_volume 6
_journal_year 2000
_chemical_formula_moiety
;
C12 H30 Li1 O6 1+,C8 H22 Cu1 Si2 1-
;
_chemical_formula_sum 'C20 H52 Cu Li O6 Si2'
_chemical_name_systematic
;
tris(1,2-Dimethoxyethane)-lithium bis(trimethylsilylmethyl)-copper(i)
;
_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
_cell_angle_beta 90.858(7)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.2161(10)
_cell_length_b 19.2676(10)
_cell_length_c 15.792(2)
_cell_volume 3108.144
_diffrn_ambient_temperature 193
_exptl_crystal_density_diffrn 1.101
_refine_ls_R_factor_gt 6.65
_refine_ls_wR_factor_gt 6.65
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_original_formula_sum 'C20 H52 Cu1 Li1 O6 Si2'
_cod_database_code 1100199
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,1/2+z
3 -x,-y,-z
4 -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
Cu1 Cu 0.22950(5) 0.32598(3) 0.73652(3)
Si1 Si 0.26555(9) 0.26676(5) 0.91619(6)
O1 O 0.2881(3) 0.41328(12) 1.31394(16)
Li1 Li 0.2393(6) 0.5144(3) 1.2772(4)
C1 C 0.2554(5) 0.3474(2) 0.8553(3)
H1 H 0.33710 0.37440 0.86330
H2 H 0.18160 0.37590 0.87560
Si2 Si 0.25438(9) 0.21583(5) 0.59205(6)
O2 O 0.1643(3) 0.50685(13) 1.40988(16)
C2 C 0.3995(4) 0.2098(2) 0.8759(3)
H3 H 0.37780 0.19480 0.81810
H4 H 0.40880 0.16910 0.91270
H5 H 0.48200 0.23580 0.87590
O3 O 0.0541(3) 0.48715(15) 1.22370(19)
C3 C 0.1074(4) 0.2173(3) 0.9072(3)
H6 H 0.03690 0.24460 0.93230
H7 H 0.11600 0.17300 0.93740
H8 H 0.08670 0.20840 0.84740
O4 O 0.2723(3) 0.51178(17) 1.14109(18)
C4 C 0.3000(4) 0.2770(3) 1.0332(2)
H9 H 0.22900 0.30330 1.05910
H10 H 0.38290 0.30190 1.04170
H11 H 0.30620 0.23110 1.05970
O5 O 0.4379(2) 0.54522(14) 1.29788(18)
C5 C 0.2073(4) 0.3043(2) 0.6173(2)
H12 H 0.11450 0.31140 0.60070
H13 H 0.26080 0.33680 0.58380
O6 O 0.2209(2) 0.62129(12) 1.28647(15)
C6 C 0.1586(4) 0.1506(2) 0.6537(3)
H14 H 0.06480 0.15860 0.64420
H15 H 0.17970 0.15550 0.71410
H16 H 0.18130 0.10370 0.63490
C7 C 0.2304(5) 0.1912(3) 0.4775(3)
H17 H 0.13720 0.19420 0.46230
H18 H 0.26120 0.14360 0.46880
H19 H 0.28030 0.22300 0.44190
C8 C 0.4328(4) 0.2017(2) 0.6164(3)
H20 H 0.48450 0.23800 0.58900
H21 H 0.45950 0.15610 0.59520
H22 H 0.44770 0.20360 0.67780
C9 C 0.2378(5) 0.3933(2) 1.3938(3)
H23 H 0.29300 0.35630 1.41900
H24 H 0.14770 0.37520 1.38650
C10 C 0.2374(6) 0.4545(2) 1.4500(3)
H25 H 0.19790 0.44240 1.50490
H26 H 0.32820 0.47060 1.46080
C11 C 0.1418(6) 0.5647(3) 1.4641(3)
H27 H 0.09250 0.54950 1.51350
H28 H 0.09150 0.60010 1.43310
H29 H 0.22590 0.58430 1.48280
C12 C 0.2908(5) 0.3569(2) 1.2567(3)
H30 H 0.34030 0.31840 1.28220
H31 H 0.33270 0.37140 1.20420
H32 H 0.20100 0.34160 1.24410
C13 C 0.0428(5) 0.5021(3) 1.1364(3)
H33 H 0.02380 0.55200 1.12830
H34 H -0.03030 0.47510 1.11100
C14 C 0.1660(5) 0.4841(3) 1.0944(3)
H35 H 0.17470 0.43300 1.09070
H36 H 0.16550 0.50320 1.03620
C15 C 0.3930(6) 0.5060(3) 1.0984(3)
H37 H 0.39130 0.53580 1.04810
H38 H 0.40640 0.45760 1.08120
H39 H 0.46470 0.52040 1.13640
C16 C -0.0681(4) 0.4876(3) 1.2661(4)
H40 H -0.12480 0.45120 1.24250
H41 H -0.11030 0.53280 1.25840
H42 H -0.05320 0.47900 1.32670
C17 C 0.4461(4) 0.6167(2) 1.3212(3)
H43 H 0.53380 0.63530 1.30810
H44 H 0.43150 0.62210 1.38260
C18 C 0.3430(4) 0.65513(19) 1.2717(3)
H45 H 0.33900 0.70410 1.29060
H46 H 0.36310 0.65430 1.21060
C19 C 0.1139(4) 0.6604(2) 1.2541(3)
H47 H 0.11230 0.70590 1.28170
H48 H 0.03200 0.63580 1.26520
H49 H 0.12340 0.66660 1.19290
C20 C 0.5478(4) 0.5062(3) 1.3264(4)
H50 H 0.62670 0.52310 1.29850
H51 H 0.53440 0.45710 1.31240
H52 H 0.55820 0.51130 1.38780
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cu 1.47
Li 1.17
O 0.68
Si 1.20
|
1100200.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 16:17:02 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177557 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100200.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_1100200
loop_
_publ_author_name
'John, Michael'
'Auel, Carsten'
'Behrens, Christoph'
'Marsch, Michael'
'Harms, Klaus'
'Bosold, Ferdinand'
'Gschwind, Ruth M.'
'Rajamohanan, Pattuparambil R.'
'Boche, Gernot'
_publ_section_title
;
The Relation between Ion Pair Structures and Reactivities of Lithium Cuprates
;
_journal_coden_ASTM CEUJED
_journal_issue 16
_journal_name_full 'Chemistry - A European Journal'
_journal_page_first 3060
_journal_page_last 3068
_journal_paper_doi
10.1002/1521-3765(20000818)6:16<3060::aid-chem3060>3.0.co;2-m
_journal_volume 6
_journal_year 2000
_chemical_formula_moiety 'C28 H74 Cu2 Li2 O3 Si4'
_chemical_formula_sum 'C28 H74 Cu2 Li2 O3 Si4'
_chemical_name_systematic
;
tetrakis(\m~2~-trimethylsilylmethylene)-tris(diethyl ether)-di-copper-di-lithium
;
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 87.682(9)
_cell_angle_beta 81.637(8)
_cell_angle_gamma 82.658(9)
_cell_formula_units_Z 2
_cell_length_a 10.8446(7)
_cell_length_b 10.9136(9)
_cell_length_c 18.9558(12)
_cell_volume 2200.886
_diffrn_ambient_temperature 193
_exptl_crystal_density_diffrn 1.075
_refine_ls_R_factor_gt 5.68
_refine_ls_wR_factor_gt 5.68
_cod_database_code 1100200
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 Cu 0.25649(7) 0.61710(8) 0.24663(5)
Si1 Si 0.18269(18) 0.5890(2) 0.10011(12)
C1 C 0.1829(6) 0.7048(6) 0.1679(4)
H1 H 0.09610 0.74280 0.18440
H2 H 0.23340 0.77080 0.14790
O1 O 0.6419(5) 0.4377(6) 0.2721(4)
Li1 Li 0.4973(11) 0.5560(11) 0.2546(7)
Cu2 Cu 0.42681(7) 0.79491(8) 0.24339(5)
Si2 Si 0.19632(19) 0.4786(2) 0.38977(12)
C2 C 0.1483(9) 0.6616(10) 0.0127(6)
H3 H 0.21070 0.71740 -0.00450
H4 H 0.06430 0.70860 0.01900
H5 H 0.15180 0.59690 -0.02220
O2 O 0.1461(5) 1.0222(5) 0.1840(3)
Li2 Li 0.1602(10) 0.8663(11) 0.2452(7)
Si3 Si 0.40590(19) 0.9266(2) 0.38423(13)
C3 C 0.0587(8) 0.4844(8) 0.1298(6)
H6 H 0.07910 0.43710 0.17250
H7 H 0.05570 0.42740 0.09160
H8 H -0.02320 0.53430 0.14070
O3 O -0.0080(5) 0.8869(6) 0.3082(3)
Si4 Si 0.61541(17) 0.80814(19) 0.10301(12)
C4 C 0.3370(8) 0.4927(8) 0.0824(6)
H9 H 0.40290 0.54610 0.06840
H10 H 0.33580 0.43590 0.04390
H11 H 0.35400 0.44520 0.12570
C5 C 0.3246(6) 0.5107(7) 0.3209(4)
H12 H 0.36820 0.43240 0.30010
H13 H 0.38610 0.55230 0.34200
C6 C 0.2509(9) 0.3701(11) 0.4611(6)
H14 H 0.31810 0.40290 0.48100
H15 H 0.28270 0.28910 0.44060
H16 H 0.18050 0.36130 0.49890
C7 C 0.0728(9) 0.4080(11) 0.3522(6)
H17 H 0.03420 0.46700 0.31910
H18 H 0.00840 0.38680 0.39100
H19 H 0.11090 0.33300 0.32680
C8 C 0.1254(8) 0.6258(9) 0.4345(5)
H20 H 0.19120 0.66490 0.45210
H21 H 0.06200 0.60790 0.47460
H22 H 0.08590 0.68180 0.40020
C9 C 0.3124(6) 0.8894(6) 0.3163(4)
H23 H 0.27280 0.96620 0.29510
H24 H 0.24550 0.84020 0.33800
C10 C 0.3062(10) 0.9922(11) 0.4669(6)
H25 H 0.25380 0.93060 0.48940
H26 H 0.25230 1.06640 0.45410
H27 H 0.36050 1.01380 0.50030
C11 C 0.5068(9) 1.0459(9) 0.3487(6)
H28 H 0.56330 1.01500 0.30630
H29 H 0.55640 1.06520 0.38510
H30 H 0.45400 1.12080 0.33580
C12 C 0.5061(9) 0.7865(10) 0.4125(6)
H31 H 0.45440 0.71940 0.42530
H32 H 0.54420 0.80570 0.45390
H33 H 0.57250 0.76080 0.37320
C13 C 0.5622(6) 0.7065(6) 0.1776(4)
H34 H 0.63350 0.67610 0.20340
H35 H 0.53170 0.63410 0.15900
C14 C 0.7760(7) 0.7454(9) 0.0550(5)
H36 H 0.77410 0.66060 0.04040
H37 H 0.83910 0.74600 0.08700
H38 H 0.79740 0.79730 0.01270
C15 C 0.6352(8) 0.9650(8) 0.1315(5)
H39 H 0.55250 1.01050 0.14730
H40 H 0.67820 1.00960 0.09130
H41 H 0.68520 0.95730 0.17090
C16 C 0.5030(8) 0.8239(8) 0.0368(5)
H42 H 0.42070 0.86190 0.05930
H43 H 0.49520 0.74200 0.01980
H44 H 0.53390 0.87600 -0.00360
C17 C 0.6898(17) 0.434(2) 0.3394(14)
H45 H 0.78090 0.40620 0.32780
H46 H 0.68260 0.52100 0.35330
C18 C 0.657(2) 0.379(3) 0.3920(14)
H47 H 0.71150 0.39070 0.42770
H48 H 0.66310 0.29110 0.38200
H49 H 0.57020 0.41050 0.41030
C19 C 0.7049(15) 0.356(2) 0.2190(14)
H50 H 0.77310 0.39740 0.19160
H51 H 0.74550 0.28320 0.24380
C20 C 0.643(2) 0.314(2) 0.1733(10)
H52 H 0.68920 0.23660 0.15390
H53 H 0.63450 0.37510 0.13440
H54 H 0.56000 0.29900 0.19690
C21 C 0.2553(8) 1.0608(10) 0.1497(6)
H55 H 0.24840 1.07490 0.09840
H56 H 0.32590 0.99490 0.15380
C22 C 0.2826(12) 1.1767(10) 0.1801(9)
H57 H 0.36490 1.19680 0.15740
H58 H 0.28310 1.16500 0.23160
H59 H 0.21780 1.24440 0.17120
C23 C 0.0341(10) 1.0813(11) 0.1607(7)
H60 H 0.04050 1.17060 0.15290
H61 H -0.03780 1.07220 0.19840
C24 C 0.0099(13) 1.0279(16) 0.0927(9)
H62 H -0.05980 1.07930 0.07430
H63 H -0.01170 0.94380 0.10230
H64 H 0.08550 1.02580 0.05730
C25 C -0.0344(13) 0.9513(14) 0.3746(8)
H65 H -0.11260 0.92600 0.40160
H66 H 0.03450 0.92480 0.40300
C26 C -0.0481(18) 1.0806(15) 0.3678(11)
H67 H -0.03540 1.11590 0.41260
H68 H -0.13270 1.11050 0.35720
H69 H 0.01430 1.10580 0.32900
C27 C -0.1290(12) 0.840(2) 0.2797(11)
H70 H -0.20800 0.89350 0.29640
H71 H -0.11750 0.83570 0.22710
C28 C -0.126(2) 0.741(2) 0.3076(11)
H72 H -0.18530 0.69410 0.28930
H73 H -0.14850 0.74920 0.35930
H74 H -0.04070 0.69680 0.29720
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.78
H 0.23
Cu 1.08
Li 1.15
O 0.68
Si 1.20
|
1100201.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 15:42:05 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177552 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100201.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_1100201
loop_
_publ_author_name
'Hoffmann, Reinhard W.'
'Nell, Peter G.'
'Leo, Roland'
'Harms, Klaus'
_publ_section_title
;
Highly Enantiomerically Enriched \a-Haloalkyl Grignard Reagents
;
_journal_coden_ASTM CEUJED
_journal_issue 18
_journal_name_full 'Chemistry - A European Journal'
_journal_page_first 3359
_journal_page_last 3365
_journal_paper_doi
10.1002/1521-3765(20000915)6:18<3359::AID-CHEM3359>3.0.CO;2-U
_journal_volume 6
_journal_year 2000
_chemical_formula_moiety 'C14 H12 Cl2 O1 S1'
_chemical_formula_sum 'C14 H12 Cl2 O S'
_chemical_melting_point 386.15
_chemical_name_systematic
;
(R,R)-p-Chlorophenyl-1-chloro-2-phenylethyl sulfoxide
;
_space_group_IT_number 1
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 1
_symmetry_space_group_name_Hall 'P 1'
_symmetry_space_group_name_H-M 'P 1'
_cell_angle_alpha 71.564(5)
_cell_angle_beta 62.985(5)
_cell_angle_gamma 62.938(5)
_cell_formula_units_Z 2
_cell_length_a 9.0180(6)
_cell_length_b 9.6771(8)
_cell_length_c 9.9740(7)
_cell_volume 683.920
_diffrn_ambient_temperature 213
_exptl_crystal_colour colorless.
_exptl_crystal_density_diffrn 1.453
_exptl_crystal_description plate
_exptl_crystal_preparation acetone
_refine_ls_R_factor_gt 4.37
_refine_ls_wR_factor_gt 4.37
_cod_original_formula_sum 'C14 H12 Cl2 O1 S1'
_cod_database_code 1100201
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.61659(9) 0.18409(8) 0.04870(8)
S2 S -0.20919(9) 0.90005(8) 0.35217(8)
Cl1 Cl -0.82959(11) 0.97682(10) 0.99172(9)
Cl2 Cl -0.06473(11) 0.15605(10) 0.62509(9)
Cl3 Cl 0.42514(10) 0.52987(9) 0.04392(11)
Cl4 Cl -0.05619(13) 0.56768(10) 0.45653(14)
O1 O -0.1662(3) 1.0444(3) 0.3051(3)
O2 O 0.5737(4) 0.2017(3) -0.0852(3)
C1 C -0.3742(4) 0.9090(3) 0.5414(3)
C2 C -0.6267(4) 0.8464(4) 0.7322(4)
C3 C -0.6518(4) 0.9492(4) 0.8167(3)
C4 C 0.1368(5) 0.1528(4) 0.3256(4)
C5 C -0.4014(4) 1.0136(4) 0.6274(4)
C6 C 0.1211(4) 0.1700(4) 0.4649(4)
C7 C -0.5419(4) 1.0334(4) 0.7677(4)
C8 C 0.4178(4) 0.1909(4) 0.2130(3)
C9 C 0.3791(5) 0.6853(4) 0.3495(4)
C10 C 0.4413(6) 0.4610(5) 0.5923(6)
C11 C 0.2466(5) 0.2026(4) 0.4803(4)
C12 C 0.8423(4) 0.5063(4) -0.0610(3)
C13 C 0.2886(5) 0.1620(4) 0.1992(4)
C14 C -0.0113(4) 0.7422(4) 0.3887(4)
C15 C 0.6251(4) 0.3691(4) 0.0497(4)
C16 C -0.4867(4) 0.8270(4) 0.5921(4)
C17 C 0.5513(5) 0.5852(5) 0.3385(5)
C18 C 0.2337(4) 0.6713(4) 0.4808(4)
C19 C 0.2677(5) 0.5588(4) 0.6014(4)
C20 C 1.0112(6) 0.5552(6) 0.0378(5)
C21 C 0.0459(4) 0.7770(4) 0.4923(4)
C22 C 0.7670(5) 0.6666(4) -0.1029(4)
C23 C 0.7901(4) 0.3912(4) -0.0854(4)
C24 C 0.5842(5) 0.4736(5) 0.4569(6)
C25 C 0.9661(4) 0.4510(4) 0.0092(4)
C26 C 0.3968(4) 0.2125(4) 0.3529(4)
C27 C 0.8121(6) 0.7705(5) -0.0738(4)
C28 C 0.9354(6) 0.7148(6) -0.0046(5)
H1 H 0.878(6) 0.294(5) -0.089(5)
H2 H 0.755(6) 0.425(5) -0.173(5)
H3 H -0.035(7) 0.762(6) 0.602(6)
H4 H 0.035(7) 0.878(7) 0.462(6)
H5 H 0.639(6) 0.352(5) 0.152(5)
H6 H 0.085(7) 0.736(6) 0.291(6)
H7 H 0.480(6) 0.246(5) 0.356(5)
H8 H 0.225(5) 0.214(4) 0.579(5)
H9 H 0.056(6) 0.121(5) 0.318(5)
H10 H 0.343(6) 0.764(5) 0.264(5)
H11 H -0.466(7) 0.756(6) 0.543(6)
H12 H 0.311(7) 0.143(6) 0.103(6)
H13 H 1.093(9) 0.532(7) 0.081(7)
H14 H 0.687(11) 0.417(9) 0.451(8)
H15 H 0.686(7) 0.718(6) -0.151(6)
H16 H -0.689(7) 0.776(7) 0.769(6)
H17 H -0.322(7) 1.065(6) 0.586(6)
H18 H 1.007(6) 0.351(6) 0.041(5)
H19 H 0.478(8) 0.373(7) 0.658(7)
H20 H -0.563(6) 1.107(5) 0.828(5)
H21 H 0.759(7) 0.883(7) -0.110(6)
H22 H 0.175(9) 0.549(7) 0.697(7)
H23 H 0.638(9) 0.599(8) 0.242(8)
H24 H 0.963(7) 0.795(6) 0.010(6)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
O 0.68
S 1.02
|
1100202.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 15:42:05 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177552 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100202.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_1100202
loop_
_publ_author_name
'Hoffmann, Reinhard W.'
'Nell, Peter G.'
'Leo, Roland'
'Harms, Klaus'
_publ_section_title
;
Highly Enantiomerically Enriched \a-Haloalkyl Grignard Reagents
;
_journal_coden_ASTM CEUJED
_journal_issue 18
_journal_name_full 'Chemistry - A European Journal'
_journal_page_first 3359
_journal_page_last 3365
_journal_paper_doi
10.1002/1521-3765(20000915)6:18<3359::AID-CHEM3359>3.0.CO;2-U
_journal_volume 6
_journal_year 2000
_chemical_formula_moiety 'C14 H12 Br1 Cl1 O1 S1'
_chemical_formula_sum 'C14 H12 Br Cl O S'
_chemical_melting_point 345.15
_chemical_name_systematic
;
(-)-(R,R)-p-Chlorophenyl-1-bromo-2-phenylethyl sulfoxide
;
_space_group_IT_number 1
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 1
_symmetry_space_group_name_Hall 'P 1'
_symmetry_space_group_name_H-M 'P 1'
_cell_angle_alpha 84.681(8)
_cell_angle_beta 62.893(6)
_cell_angle_gamma 63.397(6)
_cell_formula_units_Z 2
_cell_length_a 9.1121(8)
_cell_length_b 9.7596(7)
_cell_length_c 9.9764(11)
_cell_volume 699.198
_diffrn_ambient_temperature 213
_exptl_crystal_colour colorless.
_exptl_crystal_density_diffrn 1.632
_exptl_crystal_description 'Irregular plate'
_exptl_crystal_preparation actetone
_refine_ls_R_factor_gt 5.23
_refine_ls_wR_factor_gt 5.23
_cod_original_formula_sum 'C14 H12 Br1 Cl1 O1 S1'
_cod_database_code 1100202
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Br1 Br 0.10688(11) 0.29643(9) 0.05813(10)
S1 S 0.3621(2) -0.0475(2) -0.04968(19)
O1 O 0.3665(8) -0.1910(6) -0.0946(6)
C1 C 0.1304(10) 0.1067(9) -0.0118(8)
H1 H 0.12890 0.11930 -0.11080
C2 C -0.029(1) 0.0734(9) 0.0922(8)
H2 H 0.00380 -0.03380 0.06400
H3 H -0.05040 0.08430 0.19710
C3 C -0.2048(10) 0.1808(9) 0.0838(8)
C4 C -0.3554(11) 0.2917(10) 0.2070(9)
H4 H -0.34860 0.29850 0.29720
C5 C -0.5148(13) 0.3917(11) 0.1972(12)
H5 H -0.61620 0.46570 0.28090
C6 C -0.5251(13) 0.3828(11) 0.0637(12)
H6 H -0.63260 0.45140 0.05610
C7 C -0.3748(13) 0.2716(12) -0.0585(10)
H7 H -0.38020 0.26630 -0.14960
C8 C -0.2192(12) 0.1699(11) -0.0474(9)
H8 H -0.12120 0.09200 -0.12910
C9 C 0.3398(10) -0.0545(8) 0.1385(8)
Cl1 Cl 0.3545(3) -0.1217(2) 0.5846(2)
C10 C 0.4072(10) 0.0240(9) 0.1857(8)
H9 H 0.45100 0.08960 0.12360
C11 C 0.4098(10) 0.0057(8) 0.3238(8)
H10 H 0.45260 0.06000 0.35750
C12 C 0.3478(10) -0.0946(8) 0.4119(8)
C13 C 0.2834(9) -0.1751(8) 0.3656(8)
H11 H 0.24190 -0.24220 0.42710
C14 C 0.2804(10) -0.1561(8) 0.2275(8)
H12 H 0.23860 -0.21140 0.19380
Br2 Br 0.06135(9) 0.32225(8) 0.63429(9)
S2 S -0.1573(2) 0.6769(2) 0.64463(19)
O2 O 0.0147(8) 0.6640(7) 0.5110(5)
C15 C -0.1659(9) 0.4941(8) 0.6464(8)
H13 H -0.27230 0.49890 0.74230
C16 C -0.1935(11) 0.4677(9) 0.5121(8)
H14 H -0.28040 0.56610 0.49840
H15 H -0.07490 0.42990 0.41880
C17 C -0.2679(10) 0.3520(8) 0.5386(7)
C18 C -0.1534(11) 0.1953(9) 0.4941(8)
H16 H -0.02420 0.15820 0.44190
C19 C -0.2267(13) 0.0915(10) 0.5253(9)
H17 H -0.14690 -0.01510 0.49510
C20 C -0.4149(15) 0.1439(12) 0.5998(10)
H18 H -0.46510 0.07390 0.62190
C21 C -0.5300(11) 0.3019(12) 0.6423(9)
H19 H -0.65920 0.33840 0.69280
C22 C -0.4599(11) 0.4067(9) 0.6123(8)
H20 H -0.54010 0.51340 0.64100
C23 C -0.1221(10) 0.6712(8) 0.8075(8)
Cl2 Cl -0.0511(3) 0.7009(2) 1.2188(2)
C24 C -0.2435(9) 0.6536(8) 0.9485(8)
H21 H -0.34150 0.63670 0.95810
C25 C -0.2194(10) 0.6610(8) 1.0745(8)
H22 H -0.29910 0.64740 1.16980
C26 C -0.078(1) 0.6886(8) 1.0582(8)
C27 C 0.0462(11) 0.7044(9) 0.9194(8)
H23 H 0.14490 0.71980 0.91030
C28 C 0.0209(11) 0.6969(9) 0.7940(8)
H24 H 0.10200 0.70950 0.69880
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Br 1.21
Cl 0.99
O 0.68
S 1.02
|
1100203.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $
#$Revision: 278158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/02/1100203.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_1100203
loop_
_publ_author_name
'Chitsaz, S.'
'Folkerts, H.'
'Grebe, J.'
'Gr\"ob, T.'
'Harms, K.'
'Hiller, W.'
'Krieger, M.'
'Massa, W.'
'Merle, J.'
'M\"ohlen, M.'
'Neum\"uller, B.'
'Dehnicke, K.'
_publ_section_title
;
Die Kristallstrukturen einer Serie von Verbindungen mit Kationen des Typs
[R~3~PNH~2~]^+^, [R3PN(H)SiMe~3~]^+^ und [R3PN(SiMe~3~)~2~]^+^
;
_journal_coden_ASTM ZAACAB
_journal_issue 3
_journal_name_full
;
Zeitschrift f\"ur Anorganische und Allgemeine Chemie
;
_journal_page_first 775
_journal_page_last 783
_journal_paper_doi
10.1002/(sici)1521-3749(200003)626:3<775::aid-zaac775>3.0.co;2-h
_journal_volume 626
_journal_year 2000
_chemical_formula_moiety 'C3 H11 N1 P1 1+,Cl1 1-'
_chemical_formula_sum 'C3 H11 Cl N P'
_chemical_name_systematic 'Aminotrimethylphosphonium chloride'
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_H-M 'P 21/n'
_cell_angle_alpha 90
_cell_angle_beta 103.31(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.866(1)
_cell_length_b 9.388(1)
_cell_length_c 11.243(1)
_cell_volume 705.235
_diffrn_ambient_temperature 202.15
_exptl_crystal_density_diffrn 1.201
_refine_ls_R_factor_gt 2.39
_refine_ls_wR_factor_gt 2.39
_cod_original_formula_sum 'C3 H11 Cl1 N1 P1'
_cod_database_code 1100203
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1100204.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 16:42:09 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177560 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100204.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_1100204
loop_
_publ_author_name
'Chitsaz, S.'
'Folkerts, H.'
'Grebe, J.'
'Gr\"ob, T.'
'Harms, K.'
'Hiller, W.'
'Krieger, M.'
'Massa, W.'
'Merle, J.'
'M\"ohlen, M.'
'Neum\"uller, B.'
'Dehnicke, K.'
_publ_section_title
;
Die Kristallstrukturen einer Serie von Verbindungen mit Kationen des Typs
[R~3~PNH~2~]^+^, [R3PN(H)SiMe~3~]^+^ und [R3PN(SiMe~3~)~2~]^+^
;
_journal_coden_ASTM ZAACAB
_journal_issue 3
_journal_name_full
;
Zeitschrift f\"ur Anorganische und Allgemeine Chemie
;
_journal_page_first 775
_journal_page_last 783
_journal_paper_doi
10.1002/(sici)1521-3749(200003)626:3<775::aid-zaac775>3.0.co;2-h
_journal_volume 626
_journal_year 2000
_chemical_formula_moiety 'C6 H17 N1 P1 1+,Cl1 1-'
_chemical_formula_sum 'C6 H17 Cl N P'
_chemical_name_systematic
;
Aminotriethylphosphonium chloride
;
_space_group_IT_number 61
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 61
_symmetry_space_group_name_Hall '-P 2ac 2ab'
_symmetry_space_group_name_H-M 'P b c a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 12.736(4)
_cell_length_b 11.488(3)
_cell_length_c 13.020(3)
_cell_volume 1904.971
_diffrn_ambient_temperature 223
_exptl_crystal_colour yellow-brown.
_exptl_crystal_density_diffrn 1.183
_exptl_crystal_description platelet
_refine_ls_R_factor_gt 4.19
_refine_ls_wR_factor_gt 4.19
_cod_original_formula_sum 'C6 H17 Cl1 N1 P1'
_cod_database_code 1100204
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,y,1/2-z
3 x,1/2-y,1/2+z
4 1/2-x,1/2+y,z
5 -x,-y,-z
6 -1/2-x,-y,-1/2+z
7 -x,-1/2+y,-1/2-z
8 -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
Cl1 Cl 0.81935(7) 0.16392(7) 0.38538(6)
P1 P 0.88853(6) 0.46363(6) 0.23846(5)
N1 N 0.7807(2) 0.4284(3) 0.2976(2)
C1 C 0.9965(3) 0.4965(3) 0.3211(2)
H1 H 1.05690 0.51820 0.27870
H2 H 0.97800 0.56420 0.36310
C2 C 0.8663(2) 0.5950(3) 0.1663(2)
H3 H 0.85070 0.65800 0.21460
H4 H 0.93140 0.61540 0.13040
C3 C 0.9204(2) 0.3427(2) 0.1574(2)
H5 H 0.91800 0.27120 0.19850
H6 H 0.86670 0.33610 0.10380
C4 C 0.7781(2) 0.5883(3) 0.0881(3)
H7 H 0.77190 0.66230 0.05290
H8 H 0.71270 0.57070 0.12290
H9 H 0.79350 0.52750 0.03860
C5 C 1.0293(3) 0.3969(3) 0.3927(2)
H10 H 1.08820 0.42160 0.43450
H11 H 1.04960 0.32980 0.35200
H12 H 0.97080 0.37620 0.43680
C6 C 1.0275(2) 0.3513(3) 0.1065(2)
H13 H 1.03930 0.28290 0.06430
H14 H 1.08150 0.35600 0.15890
H15 H 1.03010 0.42040 0.06380
H16 H 0.780(2) 0.364(3) 0.324(3)
H17 H 0.748(3) 0.493(4) 0.331(3)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
P 1.05
|
1100205.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 16:42:09 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177560 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100205.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_1100205
loop_
_publ_author_name
'Chitsaz, S.'
'Folkerts, H.'
'Grebe, J.'
'Gr\"ob, T.'
'Harms, K.'
'Hiller, W.'
'Krieger, M.'
'Massa, W.'
'Merle, J.'
'M\"ohlen, M.'
'Neum\"uller, B.'
'Dehnicke, K.'
_publ_section_title
;
Die Kristallstrukturen einer Serie von Verbindungen mit Kationen des Typs
[R~3~PNH~2~]^+^, [R3PN(H)SiMe~3~]^+^ und [R3PN(SiMe~3~)~2~]^+^
;
_journal_coden_ASTM ZAACAB
_journal_issue 3
_journal_name_full
;
Zeitschrift f\"ur Anorganische und Allgemeine Chemie
;
_journal_page_first 775
_journal_page_last 783
_journal_paper_doi
10.1002/(sici)1521-3749(200003)626:3<775::aid-zaac775>3.0.co;2-h
_journal_volume 626
_journal_year 2000
_chemical_formula_moiety 'C6 H19 N1 P1 Si1 1+,C1 F3 O3 S1 1-'
_chemical_formula_sum 'C7 H19 F3 N O3 P S Si'
_chemical_name_systematic
;
Trimethylsilylaminotrimethylphosphonium trifluoromethanesulfonate
;
_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 115.389(6)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 17.7708(11)
_cell_length_b 11.7355(4)
_cell_length_c 16.1137(10)
_cell_volume 3035.935
_diffrn_ambient_temperature 190.15
_exptl_crystal_colour colorless.
_exptl_crystal_density_diffrn 1.371
_exptl_crystal_description platelet
_refine_ls_R_factor_gt 3.32
_refine_ls_wR_factor_gt 3.32
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_original_formula_sum 'C7 H19 F3 N1 O3 P1 S1 Si1'
_cod_database_code 1100205
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
S1 S -0.12153(3) 0.73590(4) 0.35740(3)
O1 O -0.04612(9) 0.67230(13) 0.40777(10)
O2 O -0.14598(10) 0.74042(16) 0.26045(10)
O3 O -0.18736(10) 0.71556(15) 0.38427(12)
C1 C -0.08977(14) 0.8816(2) 0.39517(18)
F1 F -0.15129(10) 0.95420(13) 0.35583(16)
F2 F -0.06339(12) 0.89160(15) 0.48576(12)
F3 F -0.02759(9) 0.91446(13) 0.37536(12)
S2 S 0.38888(3) 0.70506(5) 0.00936(4)
O4 O 0.46811(11) 0.6530(2) 0.03352(14)
O5 O 0.36627(11) 0.72082(16) 0.08400(12)
O6 O 0.32364(11) 0.66309(16) -0.07304(12)
C2 C 0.4033(2) 0.8478(3) -0.0213(2)
F4 F 0.3321(2) 0.90645(18) -0.0494(2)
F5 F 0.42609(15) 0.85204(17) -0.08919(15)
F6 F 0.4585(2) 0.9043(2) 0.04718(19)
P1 P -0.32310(3) 0.67258(4) 0.04769(4)
C3 C -0.3135(2) 0.8225(2) 0.0677(3)
H1 H -0.361(2) 0.842(3) 0.069(3)
H2 H -0.310(2) 0.849(3) 0.019(3)
H3 H -0.265(2) 0.835(3) 0.119(3)
C4 C -0.23233(16) 0.6268(3) 0.0381(2)
H4 H -0.2378(17) 0.548(3) 0.028(2)
H5 H -0.1868(19) 0.644(2) 0.093(2)
H6 H -0.2323(17) 0.665(2) -0.011(2)
C5 C -0.32904(16) 0.6066(2) 0.14337(16)
H7 H -0.3300(17) 0.526(3) 0.1337(19)
H8 H -0.3764(19) 0.627(2) 0.1446(19)
H9 H -0.2844(18) 0.629(2) 0.197(2)
N1 N -0.40559(12) 0.63831(17) -0.04401(13)
H10 H -0.4374(16) 0.627(2) -0.0300(18)
Si1 Si -0.43614(3) 0.65267(5) -0.16304(4)
C6 C -0.54645(15) 0.6089(3) -0.21545(18)
H11 H -0.579(2) 0.648(3) -0.192(2)
H12 H -0.5500(19) 0.532(3) -0.202(2)
H13 H -0.569(2) 0.620(3) -0.277(2)
C7 C -0.4242(2) 0.8027(3) -0.1904(2)
H14 H -0.455(2) 0.854(3) -0.168(2)
H15 H -0.4517(19) 0.814(3) -0.257(2)
H16 H -0.370(2) 0.821(3) -0.174(2)
C8 C -0.3725(2) 0.5577(3) -0.1995(2)
H17 H -0.371(2) 0.484(3) -0.176(3)
H18 H -0.317(2) 0.580(3) -0.173(3)
H19 H -0.398(2) 0.562(3) -0.262(3)
P2 P 0.17269(3) 0.80277(5) 0.09865(3)
Si2 Si 0.04614(3) 0.83566(5) 0.18422(4)
C9 C 0.22514(17) 0.9326(2) 0.1001(2)
H20 H 0.2338(19) 0.969(3) 0.155(2)
H21 H 0.188(2) 0.971(3) 0.044(2)
H22 H 0.274(2) 0.913(3) 0.096(2)
C10 C 0.15793(17) 0.7246(3) -0.0017(2)
H23 H 0.131(2) 0.656(3) -0.003(2)
H24 H 0.209(2) 0.716(3) -0.007(2)
H25 H 0.120(2) 0.767(3) -0.054(2)
C11 C 0.23873(15) 0.7236(2) 0.19693(18)
H26 H 0.2112(17) 0.654(2) 0.1978(18)
H27 H 0.2474(16) 0.763(2) 0.247(2)
H28 H 0.2886(18) 0.709(2) 0.1913(19)
N2 N 0.08223(11) 0.82309(16) 0.09821(13)
H29 H 0.0502(14) 0.8305(18) 0.0518(17)
C12 C 0.11738(15) 0.9298(2) 0.27723(16)
H30 H 0.1708(18) 0.898(2) 0.3087(19)
H31 H 0.0951(16) 0.941(2) 0.3225(19)
H32 H 0.1224(16) 1.002(2) 0.2539(18)
C13 C 0.04124(19) 0.6922(2) 0.2291(2)
H33 H 0.0080(19) 0.645(3) 0.180(2)
H34 H 0.0148(19) 0.695(3) 0.267(2)
H35 H 0.098(2) 0.660(3) 0.262(2)
C14 C -0.05842(15) 0.9010(2) 0.12477(18)
H36 H -0.0952(18) 0.862(3) 0.071(2)
H37 H -0.0526(17) 0.975(3) 0.109(2)
H38 H -0.0845(18) 0.904(2) 0.165(2)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
F 0.64
N 0.68
O 0.68
P 1.05
S 1.02
Si 1.20
|
1100206.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 16:42:09 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177560 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100206.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_1100206
loop_
_publ_author_name
'Chitsaz, S.'
'Folkerts, H.'
'Grebe, J.'
'Gr\"ob, T.'
'Harms, K.'
'Hiller, W.'
'Krieger, M.'
'Massa, W.'
'Merle, J.'
'M\"ohlen, M.'
'Neum\"uller, B.'
'Dehnicke, K.'
_publ_section_title
;
Die Kristallstrukturen einer Serie von Verbindungen mit Kationen des Typs
[R~3~PNH~2~]^+^, [R3PN(H)SiMe~3~]^+^ und [R3PN(SiMe~3~)~2~]^+^
;
_journal_coden_ASTM ZAACAB
_journal_issue 3
_journal_name_full
;
Zeitschrift f\"ur Anorganische und Allgemeine Chemie
;
_journal_page_first 775
_journal_page_last 783
_journal_paper_doi
10.1002/(sici)1521-3749(200003)626:3<775::aid-zaac775>3.0.co;2-h
_journal_volume 626
_journal_year 2000
_chemical_formula_moiety '2(C6 H17 N1 P1 1+),H10 B10 2-'
_chemical_formula_sum 'C12 H44 B10 N2 P2'
_chemical_name_systematic
;
bis(Aminotriethylphosphonium) decahydro-closo-decaborate
;
_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
_cell_angle_beta 96.34(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.093(1)
_cell_length_b 17.036(1)
_cell_length_c 18.001(2)
_cell_volume 2466.661
_diffrn_ambient_temperature 223
_exptl_crystal_colour colorless.
_exptl_crystal_density_diffrn 1.041
_exptl_crystal_description needles
_refine_ls_R_factor_gt 5.33
_refine_ls_wR_factor_gt 5.33
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 1100206
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,1/2+z
3 -x,-y,-z
4 -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
B1 B 0.1908(4) 0.73989(16) 0.13944(14)
H1 H 0.146(3) 0.7867(14) 0.0999(13)
B2 B 0.0835(4) 0.71639(17) 0.21214(14)
H2 H -0.029(3) 0.7401(14) 0.2282(13)
B3 B 0.1155(4) 0.63995(16) 0.15451(14)
H3 H 0.011(3) 0.6063(15) 0.1286(13)
B4 B 0.2947(4) 0.65591(15) 0.10354(14)
H4 H 0.284(3) 0.6435(13) 0.0400(12)
B5 B 0.2820(4) 0.74393(15) 0.23628(13)
H5 H 0.311(3) 0.7917(13) 0.2757(12)
B6 B 0.4129(4) 0.72880(15) 0.16208(14)
H6 H 0.490(3) 0.7761(14) 0.1476(13)
B7 B 0.4750(4) 0.63383(16) 0.15643(15)
H7 H 0.590(3) 0.6096(16) 0.1404(14)
B8 B 0.3065(4) 0.58803(15) 0.18298(14)
H8 H 0.306(3) 0.5247(15) 0.1853(13)
B9 B 0.2091(4) 0.64492(15) 0.25187(14)
H9 H 0.177(3) 0.6125(14) 0.3027(12)
B10 B 0.4247(4) 0.66131(16) 0.24149(14)
H10 H 0.514(3) 0.6551(12) 0.2913(12)
P1 P 0.78239(9) 0.71551(4) -0.02477(3)
N1 N 0.7695(4) 0.73328(14) 0.06339(11)
H11 H 0.859(3) 0.7304(14) 0.0902(14)
H12 H 0.682(4) 0.7140(16) 0.0791(15)
C1 C 0.8407(5) 0.61598(17) -0.04601(16)
H13 H 0.953(4) 0.6130(19) -0.0239(17)
H14 H 0.830(4) 0.6146(17) -0.1005(17)
C2 C 0.7322(7) 0.5532(2) -0.0187(2)
H15 H 0.759(5) 0.506(2) -0.033(2)
H16 H 0.721(4) 0.5569(19) 0.0341(19)
H17 H 0.618(5) 0.563(2) -0.044(2)
C3 C 0.9436(4) 0.77649(17) -0.05369(14)
H18 H 0.943(4) 0.7661(17) -0.1037(17)
H19 H 1.046(4) 0.7545(16) -0.0279(15)
C4 C 0.9316(6) 0.86336(19) -0.03719(19)
H20 H 1.026(4) 0.8914(19) -0.0522(18)
H21 H 0.843(6) 0.887(3) -0.066(2)
H22 H 0.929(4) 0.8729(17) 0.0131(18)
C5 C 0.5831(4) 0.7325(2) -0.07454(17)
H23 H 0.528(6) 0.680(3) -0.066(2)
H24 H 0.601(4) 0.7386(19) -0.1237(19)
C6 C 0.4847(5) 0.8005(2) -0.0497(2)
H25 H 0.379(5) 0.803(2) -0.0797(19)
H26 H 0.453(5) 0.789(2) -0.001(2)
H27 H 0.558(6) 0.849(3) -0.049(2)
P2 P 0.84690(9) 0.47413(4) 0.27887(3)
N2 N 0.8236(4) 0.56829(14) 0.28999(13)
H28 H 0.896(4) 0.5938(17) 0.2767(16)
H29 H 0.725(4) 0.5856(17) 0.2758(15)
C7 C 0.7062(4) 0.42412(18) 0.33301(17)
H30 H 0.738(4) 0.3703(17) 0.3330(15)
H31 H 0.740(3) 0.4442(16) 0.3814(16)
C8 C 0.5255(5) 0.4402(2) 0.3096(2)
H32 H 0.454(5) 0.411(2) 0.339(2)
H33 H 0.487(5) 0.425(3) 0.256(3)
H34 H 0.497(4) 0.499(2) 0.3144(19)
C9 C 0.8042(5) 0.44403(18) 0.18284(16)
H35 H 0.701(4) 0.4690(18) 0.1617(17)
H36 H 0.901(4) 0.4636(18) 0.1611(17)
C10 C 0.7989(5) 0.3556(2) 0.1704(2)
H37 H 0.776(4) 0.3430(19) 0.117(2)
H38 H 0.710(5) 0.329(2) 0.1976(18)
H39 H 0.928(6) 0.331(3) 0.196(2)
C11 C 1.0557(4) 0.44995(16) 0.31200(16)
H40 H 1.072(3) 0.3966(17) 0.2995(14)
H41 H 1.119(4) 0.4815(16) 0.2850(15)
C12 C 1.1010(5) 0.4619(2) 0.39500(19)
H42 H 1.211(5) 0.453(2) 0.412(2)
H43 H 1.035(4) 0.429(2) 0.4242(18)
H44 H 1.076(4) 0.5110(19) 0.4129(16)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
N 0.68
P 1.05
|
1100207.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 16:42:09 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177560 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100207.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_1100207
loop_
_publ_author_name
'Chitsaz, S.'
'Folkerts, H.'
'Grebe, J.'
'Gr\"ob, T.'
'Harms, K.'
'Hiller, W.'
'Krieger, M.'
'Massa, W.'
'Merle, J.'
'M\"ohlen, M.'
'Neum\"uller, B.'
'Dehnicke, K.'
_publ_section_title
;
Die Kristallstrukturen einer Serie von Verbindungen mit Kationen des Typs
[R~3~PNH~2~]^+^, [R3PN(H)SiMe~3~]^+^ und [R3PN(SiMe~3~)~2~]^+^
;
_journal_coden_ASTM ZAACAB
_journal_issue 3
_journal_name_full
;
Zeitschrift f\"ur Anorganische und Allgemeine Chemie
;
_journal_page_first 775
_journal_page_last 783
_journal_paper_doi
10.1002/(sici)1521-3749(200003)626:3<775::aid-zaac775>3.0.co;2-h
_journal_volume 626
_journal_year 2000
_chemical_formula_moiety 'C18 H17 N1 P1 1+,Cl2 I1 1-'
_chemical_formula_sum 'C18 H17 Cl2 I N P'
_chemical_name_systematic
;
Aminotriphenylphosphonium dichloroiodide
;
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 114.12(2)
_cell_angle_beta 104.50(2)
_cell_angle_gamma 93.21(2)
_cell_formula_units_Z 2
_cell_length_a 8.253(3)
_cell_length_b 10.864(3)
_cell_length_c 12.412(4)
_cell_volume 967.441
_diffrn_ambient_temperature 213
_exptl_crystal_colour colorless.
_exptl_crystal_density_diffrn 1.634
_exptl_crystal_description regular
_refine_ls_R_factor_gt 6.44
_refine_ls_wR_factor_gt 6.44
_cod_original_formula_sum 'C18 H17 Cl2 I1 N1 P1'
_cod_database_code 1100207
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
I1 I 0.13698(10) -0.29852(7) 0.19968(7)
Cl1 Cl -0.0044(4) -0.2275(3) 0.0223(3)
P1 P 0.3805(4) 0.1260(3) 0.2006(2)
N1 N 0.2570(11) 0.0331(9) 0.0600(8)
H1 H 0.19810 -0.04720 0.04540
H2 H 0.20320 0.09150 0.03580
C1 C 0.2695(13) 0.2005(10) 0.3109(9)
Cl2 Cl 0.2639(5) -0.3693(4) 0.3659(3)
C2 C 0.1247(14) 0.1214(12) 0.3066(10)
H3 H 0.08620 0.03090 0.24480
C3 C 0.0393(18) 0.1760(14) 0.3925(12)
H4 H -0.05640 0.12170 0.38910
C4 C 0.0918(17) 0.3097(14) 0.4840(11)
H5 H 0.03110 0.34690 0.54120
C5 C 0.2322(18) 0.3855(13) 0.4895(11)
H6 H 0.26850 0.47580 0.55210
C6 C 0.3272(17) 0.3336(12) 0.4037(10)
H7 H 0.42530 0.38750 0.40990
C7 C 0.5125(14) 0.2591(10) 0.1957(9)
C8 C 0.4405(16) 0.3588(11) 0.1688(10)
H8 H 0.32430 0.36070 0.16000
C9 C 0.5366(19) 0.4551(13) 0.1548(11)
H9 H 0.48630 0.52190 0.13540
C10 C 0.707(2) 0.4535(13) 0.1692(12)
H10 H 0.77160 0.51940 0.15880
C11 C 0.7849(16) 0.3574(14) 0.1986(12)
H11 H 0.90180 0.35750 0.20910
C12 C 0.6841(13) 0.2595(12) 0.2122(10)
H12 H 0.73420 0.19340 0.23280
C13 C 0.5037(13) 0.0153(11) 0.2431(10)
C14 C 0.5609(14) 0.0371(12) 0.3672(10)
H13 H 0.53230 0.11040 0.42840
C15 C 0.6566(18) -0.0465(14) 0.3990(11)
H14 H 0.68940 -0.03420 0.48150
C16 C 0.7072(16) -0.1518(13) 0.3093(11)
H15 H 0.78020 -0.20590 0.33250
C17 C 0.650(2) -0.1757(13) 0.1872(11)
H16 H 0.68070 -0.24790 0.12640
C18 C 0.5477(15) -0.0933(12) 0.1548(10)
H17 H 0.50680 -0.11100 0.07110
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
I 1.40
N 0.68
P 1.05
|
1100208.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 16:42:09 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177560 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100208.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_1100208
loop_
_publ_author_name
'Chitsaz, S.'
'Folkerts, H.'
'Grebe, J.'
'Gr\"ob, T.'
'Harms, K.'
'Hiller, W.'
'Krieger, M.'
'Massa, W.'
'Merle, J.'
'M\"ohlen, M.'
'Neum\"uller, B.'
'Dehnicke, K.'
_publ_section_title
;
Die Kristallstrukturen einer Serie von Verbindungen mit Kationen des Typs
[R~3~PNH~2~]^+^, [R3PN(H)SiMe~3~]^+^ und [R3PN(SiMe~3~)~2~]^+^
;
_journal_coden_ASTM ZAACAB
_journal_issue 3
_journal_name_full
;
Zeitschrift f\"ur Anorganische und Allgemeine Chemie
;
_journal_page_first 775
_journal_page_last 783
_journal_paper_doi
10.1002/(sici)1521-3749(200003)626:3<775::aid-zaac775>3.0.co;2-h
_journal_volume 626
_journal_year 2000
_chemical_formula_moiety 'C6 H17 N1 P1 1+,I1 1-'
_chemical_formula_sum 'C6 H17 I N P'
_chemical_name_systematic
;
Aminotriethylphosphonium iodide
;
_space_group_IT_number 19
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 19
_symmetry_space_group_name_Hall 'P 2ac 2ab'
_symmetry_space_group_name_H-M 'P 21 21 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.121(1)
_cell_length_b 12.333(2)
_cell_length_c 12.571(2)
_cell_volume 1104.027
_diffrn_ambient_temperature 223
_exptl_crystal_colour colorless.
_exptl_crystal_density_diffrn 1.571
_exptl_crystal_description plates
_refine_ls_R_factor_gt 5.76
_refine_ls_wR_factor_gt 5.76
_cod_original_formula_sum 'C6 H17 I1 N1 P1'
_cod_database_code 1100208
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-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
I1 I 0.1352(2) -0.03062(10) 0.90832(8)
P1 P 0.5711(7) 0.1366(4) 0.7056(3)
N1 N 0.4600(22) 0.0201(13) 0.6915(9)
H1 H 0.412(29) 0.026(14) 0.619(12)
H2 H 0.382(30) 0.039(19) 0.739(14)
C1 C 0.7611(26) 0.1414(16) 0.6087(13)
H3 H 0.7064(26) 0.1493(16) 0.5376(13)
H4 H 0.8371(26) 0.2061(16) 0.6226(13)
C2 C 0.8922(29) 0.0410(15) 0.6087(12)
H5 H 0.9889(29) 0.0502(15) 0.5551(12)
H6 H 0.8194(29) -0.0235(15) 0.5929(12)
H7 H 0.9504(29) 0.0334(15) 0.6781(12)
C3 C 0.6529(32) 0.1325(14) 0.8398(11)
H8 H 0.5460(32) 0.1178(14) 0.8868(11)
H9 H 0.7416(32) 0.0722(14) 0.8472(11)
C4 C 0.7516(27) 0.2396(17) 0.8775(13)
H10 H 0.7922(27) 0.2315(17) 0.9507(13)
H11 H 0.6639(27) 0.2996(17) 0.8724(13)
H12 H 0.8597(27) 0.2539(17) 0.8327(13)
C5 C 0.4256(29) 0.2585(15) 0.6785(14)
H13 H 0.5036(29) 0.3236(15) 0.6854(14)
H14 H 0.3789(29) 0.2554(15) 0.6052(14)
C6 C 0.2652(28) 0.2660(16) 0.7523(14)
H15 H 0.1923(28) 0.3304(16) 0.7360(14)
H16 H 0.3112(28) 0.2704(16) 0.8248(14)
H17 H 0.1866(28) 0.2023(16) 0.7446(14)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
I 1.40
N 0.68
P 1.05
|
1100209.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 16:42:09 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177560 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100209.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_1100209
loop_
_publ_author_name
'Chitsaz, S.'
'Folkerts, H.'
'Grebe, J.'
'Gr\"ob, T.'
'Harms, K.'
'Hiller, W.'
'Krieger, M.'
'Massa, W.'
'Merle, J.'
'M\"ohlen, M.'
'Neum\"uller, B.'
'Dehnicke, K.'
_publ_section_title
;
Die Kristallstrukturen einer Serie von Verbindungen mit Kationen des Typs
[R~3~PNH~2~]^+^, [R3PN(H)SiMe~3~]^+^ und [R3PN(SiMe~3~)~2~]^+^
;
_journal_coden_ASTM ZAACAB
_journal_issue 3
_journal_name_full
;
Zeitschrift f\"ur Anorganische und Allgemeine Chemie
;
_journal_page_first 775
_journal_page_last 783
_journal_paper_doi
10.1002/(sici)1521-3749(200003)626:3<775::aid-zaac775>3.0.co;2-h
_journal_volume 626
_journal_year 2000
_chemical_formula_moiety 'C9 H25 N1 P1 Si1 1+,I1 1-'
_chemical_formula_sum 'C9 H25 I N P Si'
_chemical_name_systematic
;
Trimethylsilylaminotriethylphosphonium iodide
;
_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
_cell_angle_beta 115.19(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 13.602(1)
_cell_length_b 8.742(1)
_cell_length_c 14.621(1)
_cell_volume 1573.229
_diffrn_ambient_temperature 203
_exptl_crystal_colour colorless.
_exptl_crystal_density_diffrn 1.407
_exptl_crystal_description plates
_refine_ls_R_factor_gt 6.6
_refine_ls_wR_factor_gt 6.6
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_original_formula_sum 'C9 H25 I1 N1 P1 Si1'
_cod_database_code 1100209
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,1/2+z
3 -x,-y,-z
4 -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
I1 I 1.02278(4) -0.01971(8) 0.73498(4)
N1 N 0.7638(7) 0.1544(9) 0.5572(5)
H1 H 0.8173(68) 0.126(11) 0.5886(61)
P1 P 0.7516(2) 0.1186(2) 0.44334(14)
C1 C 0.6104(6) 0.1022(11) 0.3597(6)
H2 H 0.5764(6) 0.0279(11) 0.3875(6)
H3 H 0.5750(6) 0.2013(11) 0.3554(6)
C2 C 0.5924(9) 0.0511(14) 0.2526(8)
H4 H 0.5151(9) 0.0437(14) 0.2098(8)
H5 H 0.6261(9) -0.0479(14) 0.2564(8)
H6 H 0.6247(9) 0.1254(14) 0.2243(8)
C3 C 0.8207(7) -0.0541(10) 0.4443(7)
H7 H 0.8192(7) -0.0691(10) 0.3773(7)
H8 H 0.8969(7) -0.0437(10) 0.4929(7)
C4 C 0.7739(9) -0.1945(11) 0.4712(8)
H9 H 0.8158(9) -0.2838(11) 0.4702(8)
H10 H 0.6990(9) -0.2077(11) 0.4225(8)
H11 H 0.7768(9) -0.1823(11) 0.5383(8)
C5 C 0.8079(7) 0.265(1) 0.3937(6)
H12 H 0.8132(7) 0.226(1) 0.3332(6)
H13 H 0.7585(7) 0.3529(10) 0.3735(6)
C6 C 0.9167(8) 0.3166(13) 0.4671(8)
H14 H 0.9431(8) 0.3953(13) 0.4365(8)
H15 H 0.9665(8) 0.2306(13) 0.4863(8)
H16 H 0.9118(8) 0.3575(13) 0.5267(8)
Si1 Si 0.6932(2) 0.2738(2) 0.6053(2)
C7 C 0.6731(13) 0.4660(11) 0.5489(10)
H17 H 0.7432(13) 0.5118(11) 0.5635(10)
H18 H 0.6342(13) 0.5292(11) 0.577(1)
H19 H 0.6314(13) 0.4582(11) 0.4763(10)
C8 C 0.7775(11) 0.2845(15) 0.7424(7)
H20 H 0.8466(11) 0.3320(15) 0.7551(7)
H21 H 0.7900(11) 0.1822(15) 0.7708(7)
H22 H 0.7403(11) 0.3450(15) 0.7737(7)
C9 C 0.5631(10) 0.1854(16) 0.5790(12)
H23 H 0.5198(10) 0.1807(16) 0.5065(12)
H24 H 0.5251(10) 0.2456(16) 0.6096(12)
H25 H 0.5748(10) 0.0827(16) 0.6067(12)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
I 1.40
N 0.68
P 1.05
Si 1.20
|
1100210.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 16:42:09 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177560 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100210.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_1100210
loop_
_publ_author_name
'Chitsaz, S.'
'Folkerts, H.'
'Grebe, J.'
'Gr\"ob, T.'
'Harms, K.'
'Hiller, W.'
'Krieger, M.'
'Massa, W.'
'Merle, J.'
'M\"ohlen, M.'
'Neum\"uller, B.'
'Dehnicke, K.'
_publ_section_title
;
Die Kristallstrukturen einer Serie von Verbindungen mit Kationen des Typs
[R~3~PNH~2~]^+^, [R3PN(H)SiMe~3~]^+^ und [R3PN(SiMe~3~)~2~]^+^
;
_journal_coden_ASTM ZAACAB
_journal_issue 3
_journal_name_full
;
Zeitschrift f\"ur Anorganische und Allgemeine Chemie
;
_journal_page_first 775
_journal_page_last 783
_journal_paper_doi
10.1002/(sici)1521-3749(200003)626:3<775::aid-zaac775>3.0.co;2-h
_journal_volume 626
_journal_year 2000
_chemical_formula_moiety 'C9 H27 N1 P1 Si2 1+,I1 1-'
_chemical_formula_sum 'C9 H27 I N P Si2'
_chemical_name_systematic
;
bis(Trimethylsilyl)aminotrimethylphosphonium iodide
;
_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 111.79(3)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 19.254(9)
_cell_length_b 12.6907(9)
_cell_length_c 15.073(4)
_cell_volume 3419.888
_diffrn_ambient_temperature 213
_exptl_crystal_colour colorless.
_exptl_crystal_density_diffrn 1.412
_exptl_crystal_description needle
_refine_ls_R_factor_gt 5.81
_refine_ls_wR_factor_gt 5.81
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_original_formula_sum 'C9 H27 I1 N1 P1 Si2'
_cod_database_code 1100210
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
I1 I 0.47226(3) 0.29647(5) 0.35538(4)
P1 P 0.90275(12) 0.85182(17) 0.59899(15)
P2 P 0.40081(11) 0.63698(16) 0.30696(14)
Si1 Si 0.76571(14) 0.7354(2) 0.5860(2)
Si2 Si 0.89443(12) 0.61316(17) 0.56497(15)
Si3 Si 0.26518(13) 0.75876(17) 0.19572(17)
Si4 Si 0.39763(13) 0.87350(17) 0.34158(15)
N1 N 0.8592(3) 0.7381(4) 0.5850(4)
N2 N 0.3602(3) 0.7531(4) 0.2820(4)
C1 C 0.8936(5) 0.9258(7) 0.6951(6)
H1 H 0.84100 0.93510 0.68400
H2 H 0.91700 0.99420 0.69890
H3 H 0.91790 0.88810 0.75470
C2 C 0.8707(6) 0.9261(7) 0.4921(7)
H4 H 0.81650 0.92350 0.46400
H5 H 0.89120 0.89700 0.44750
H6 H 0.88680 0.99870 0.50600
C3 C 1.0011(4) 0.8456(7) 0.6311(6)
H7 H 1.01250 0.80670 0.58270
H8 H 1.02360 0.81030 0.69220
H9 H 1.02110 0.91640 0.63590
C4 C 0.7149(6) 0.8620(9) 0.5416(12)
H10 H 0.70840 0.87220 0.47520
H11 H 0.74360 0.92000 0.57950
H12 H 0.66630 0.85940 0.54700
C5 C 0.7053(4) 0.6397(7) 0.4998(6)
H13 H 0.73060 0.57220 0.50850
H14 H 0.69480 0.66470 0.43530
H15 H 0.65880 0.63180 0.51010
C6 C 0.7712(6) 0.7086(10) 0.7086(7)
H16 H 0.78310 0.63490 0.72370
H17 H 0.72350 0.72470 0.71350
H18 H 0.80990 0.75220 0.75320
C7 C 0.9969(4) 0.6050(6) 0.6021(6)
H19 H 1.01290 0.64760 0.55970
H20 H 1.01140 0.53220 0.59920
H21 H 1.02040 0.63080 0.66710
C8 C 0.8705(5) 0.5124(7) 0.6383(6)
H22 H 0.81680 0.51230 0.62260
H23 H 0.89590 0.52880 0.70550
H24 H 0.88610 0.44350 0.62500
C9 C 0.8546(5) 0.5864(7) 0.4355(5)
H25 H 0.87920 0.63030 0.40340
H26 H 0.80150 0.60190 0.41080
H27 H 0.86210 0.51270 0.42410
C10 C 0.4988(4) 0.6393(7) 0.3707(6)
H28 H 0.50970 0.67410 0.43170
H29 H 0.52270 0.67730 0.33390
H30 H 0.51770 0.56770 0.38140
C11 C 0.3659(5) 0.5613(6) 0.3803(6)
H31 H 0.37880 0.59550 0.44190
H32 H 0.38800 0.49150 0.38930
H33 H 0.31200 0.55550 0.35000
C12 C 0.3906(5) 0.5660(6) 0.1998(5)
H34 H 0.33840 0.56580 0.15750
H35 H 0.40760 0.49400 0.21590
H36 H 0.42030 0.59970 0.16810
C13 C 0.2679(5) 0.7990(8) 0.0786(5)
H37 H 0.28940 0.86900 0.08410
H38 H 0.21750 0.79960 0.03090
H39 H 0.29830 0.74950 0.05980
C14 C 0.2080(5) 0.8503(7) 0.2340(7)
H40 H 0.23270 0.91830 0.24850
H41 H 0.20180 0.82280 0.29060
H42 H 0.15940 0.85830 0.18320
C15 C 0.3702(5) 0.9812(6) 0.2511(6)
H43 H 0.31680 0.97790 0.21500
H44 H 0.39680 0.97290 0.20810
H45 H 0.38270 1.04880 0.28320
C16 C 0.3634(5) 0.8903(7) 0.4406(5)
H46 H 0.38180 0.83290 0.48580
H47 H 0.30920 0.88990 0.41510
H48 H 0.38140 0.95680 0.47260
C17 C 0.5004(4) 0.8823(7) 0.3950(5)
H49 H 0.51910 0.83490 0.44920
H50 H 0.51500 0.95390 0.41610
H51 H 0.52130 0.86260 0.34780
C18 C 0.2123(5) 0.6330(8) 0.1839(7)
H52 H 0.20990 0.61450 0.24520
H53 H 0.23750 0.57730 0.16350
H54 H 0.16200 0.64170 0.13710
I2 I 0.96935(4) 1.20391(5) 0.61518(4)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
I 1.40
N 0.68
P 1.05
Si 1.20
|
1100211.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 16:42:09 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177560 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100211.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_1100211
loop_
_publ_author_name
'Chitsaz, S.'
'Folkerts, H.'
'Grebe, J.'
'Gr\"ob, T.'
'Harms, K.'
'Hiller, W.'
'Krieger, M.'
'Massa, W.'
'Merle, J.'
'M\"ohlen, M.'
'Neum\"uller, B.'
'Dehnicke, K.'
_publ_section_title
;
Die Kristallstrukturen einer Serie von Verbindungen mit Kationen des Typs
[R~3~PNH~2~]^+^, [R3PN(H)SiMe~3~]^+^ und [R3PN(SiMe~3~)~2~]^+^
;
_journal_coden_ASTM ZAACAB
_journal_issue 3
_journal_name_full
;
Zeitschrift f\"ur Anorganische und Allgemeine Chemie
;
_journal_page_first 775
_journal_page_last 783
_journal_paper_doi
10.1002/(sici)1521-3749(200003)626:3<775::aid-zaac775>3.0.co;2-h
_journal_volume 626
_journal_year 2000
_chemical_formula_moiety 'C12 H33 N1 P1 Si2 1+,I1 1-'
_chemical_formula_sum 'C12 H33 I N P Si2'
_chemical_name_systematic
;
bis(Trimethylsilyl)aminotriethylphosphonium iodide
;
_space_group_IT_number 60
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 60
_symmetry_space_group_name_Hall '-P 2n 2ab'
_symmetry_space_group_name_H-M 'P b c n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 25.540(2)
_cell_length_b 13.223(1)
_cell_length_c 11.653(2)
_cell_volume 3935.398
_diffrn_ambient_temperature 223
_exptl_crystal_colour colorless.
_exptl_crystal_density_diffrn 1.369
_exptl_crystal_description prisms
_refine_ls_R_factor_gt 3.7
_refine_ls_wR_factor_gt 3.7
_cod_original_formula_sum 'C12 H33 I1 N1 P1 Si2'
_cod_database_code 1100211
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,1/2-z
3 x,-y,1/2+z
4 1/2-x,1/2+y,z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-1/2+z
7 -x,y,-1/2-z
8 -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
I1 I 0.15799(2) 1.20138(3) 0.06884(3)
P1 P 0.14466(6) 0.83747(10) 0.09423(12)
Si1 Si 0.13261(7) 0.60874(11) 0.10224(14)
Si2 Si 0.05491(6) 0.74044(13) -0.03105(14)
N1 N 0.11125(14) 0.7337(3) 0.0615(3)
C1 C 0.0801(2) 0.5136(4) 0.0801(5)
H1 H 0.0498(2) 0.5317(4) 0.1258(5)
H2 H 0.0926(2) 0.4475(4) 0.1032(5)
H3 H 0.0704(2) 0.5120(4) -0.0004(5)
C2 C 0.1897(2) 0.5708(4) 0.0130(5)
H4 H 0.2178(2) 0.6194(4) 0.0231(5)
H5 H 0.1794(2) 0.5690(4) -0.0671(5)
H6 H 0.2016(2) 0.5043(4) 0.0364(5)
C3 C 0.1458(2) 0.5974(4) 0.2588(4)
H7 H 0.1731(2) 0.6446(4) 0.2805(4)
H8 H 0.1570(2) 0.5290(4) 0.2762(4)
H9 H 0.1141(2) 0.6127(4) 0.3014(4)
C4 C 0.0644(5) 0.6501(6) -0.1528(6)
H10 H 0.0688(5) 0.5828(6) -0.1236(6)
H11 H 0.0349(5) 0.6518(6) -0.2037(6)
H12 H 0.0954(5) 0.6700(6) -0.1937(6)
C5 C -0.0082(3) 0.7152(10) 0.0451(11)
H13 H -0.0136(3) 0.7613(10) 0.1076(11)
H14 H -0.0358(3) 0.723(1) -0.0101(11)
H15 H -0.0081(3) 0.647(1) 0.0736(11)
C6 C 0.0465(5) 0.8596(4) -0.1156(8)
H16 H 0.0403(5) 0.9150(4) -0.0643(8)
H17 H 0.0781(5) 0.8716(4) -0.1580(8)
H18 H 0.0177(5) 0.8535(4) -0.1680(8)
C7? C 0.0696(8) 0.6852(11) -0.1752(6)
H19? H 0.0971(8) 0.7226(11) -0.2121(6)
H20? H 0.0804(8) 0.6162(11) -0.1654(6)
H21? H 0.0387(8) 0.6875(11) -0.2218(6)
C8? C 0.0000(5) 0.6852(12) 0.0546(14)
H22? H 0.0087(5) 0.6164(12) 0.0722(14)
H23? H -0.0024(5) 0.7235(12) 0.1244(14)
H24? H -0.0330(5) 0.6873(12) 0.0154(14)
C9? C 0.0267(5) 0.8707(5) -0.0402(12)
H25? H 0.0500(5) 0.9092(5) -0.0881(12)
H26? H -0.0071(5) 0.8669(5) -0.0759(12)
H27? H 0.0236(5) 0.9032(5) 0.0332(12)
C10 C 0.1719(2) 0.8981(4) -0.0306(4)
H28 H 0.1431(2) 0.9166(4) -0.0822(4)
H29 H 0.1891(2) 0.9608(4) -0.0065(4)
C11 C 0.2109(2) 0.8349(4) -0.0967(4)
H30 H 0.2235(2) 0.8731(4) -0.1622(4)
H31 H 0.1940(2) 0.7734(4) -0.1232(4)
H32 H 0.2401(2) 0.8177(4) -0.0472(4)
C12 C 0.1030(2) 0.9270(4) 0.1662(5)
H33 H 0.1239(2) 0.9863(4) 0.1873(5)
H34 H 0.0758(2) 0.9494(4) 0.1127(5)
C13 C 0.0772(3) 0.8859(4) 0.2720(5)
H35 H 0.0555(3) 0.9378(4) 0.3063(5)
H36 H 0.1039(3) 0.8651(4) 0.3264(5)
H37 H 0.0557(3) 0.8281(4) 0.2517(5)
C14 C 0.1986(2) 0.8097(4) 0.1902(4)
H38 H 0.1849(2) 0.7779(4) 0.2600(4)
H39 H 0.2223(2) 0.7613(4) 0.1530(4)
C15 C 0.2294(2) 0.9040(4) 0.2231(5)
H40 H 0.2578(2) 0.8855(4) 0.2743(5)
H41 H 0.2064(2) 0.9516(4) 0.2613(5)
H42 H 0.2437(2) 0.9350(4) 0.1544(5)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
I 1.40
N 0.68
P 1.05
Si 1.20
|
1100212.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 16:42:09 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177560 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100212.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_1100212
loop_
_publ_author_name
'Chitsaz, S.'
'Folkerts, H.'
'Grebe, J.'
'Gr\"ob, T.'
'Harms, K.'
'Hiller, W.'
'Krieger, M.'
'Massa, W.'
'Merle, J.'
'M\"ohlen, M.'
'Neum\"uller, B.'
'Dehnicke, K.'
_publ_section_title
;
Die Kristallstrukturen einer Serie von Verbindungen mit Kationen des Typs
[R~3~PNH~2~]^+^, [R3PN(H)SiMe~3~]^+^ und [R3PN(SiMe~3~)~2~]^+^
;
_journal_coden_ASTM ZAACAB
_journal_issue 3
_journal_name_full
;
Zeitschrift f\"ur Anorganische und Allgemeine Chemie
;
_journal_page_first 775
_journal_page_last 783
_journal_paper_doi
10.1002/(sici)1521-3749(200003)626:3<775::aid-zaac775>3.0.co;2-h
_journal_volume 626
_journal_year 2000
_chemical_formula_moiety 'C24 H33 N1 P1 Si2 1+,I3 1-'
_chemical_formula_sum 'C24 H33 I3 N P Si2'
_chemical_name_systematic
;
bis(Trimethylsilyl)aminotriphenylphosphonium triiodide
;
_space_group_IT_number 4
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall 'P 2yb'
_symmetry_space_group_name_H-M 'P 1 21 1'
_cell_angle_alpha 90
_cell_angle_beta 105.96(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 9.477(1)
_cell_length_b 10.476(1)
_cell_length_c 16.016(4)
_cell_volume 1528.794
_diffrn_ambient_temperature 223
_exptl_crystal_colour brown.
_exptl_crystal_density_diffrn 1.745
_exptl_crystal_description columns
_refine_ls_R_factor_gt 3.34
_refine_ls_wR_factor_gt 3.34
_cod_original_sg_symbol_H-M 'P 21'
_cod_original_formula_sum 'C24 H33 I3 N1 P1 Si2'
_cod_database_code 1100212
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
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
I1 I 0.42299(7) 0.00000 0.93951(4)
I2 I 0.19305(6) 0.07206(9) 0.78799(4)
I3 I -0.04972(6) 0.15472(9) 0.63978(4)
N1 N -0.2415(5) 0.7123(7) 0.6730(3)
P1 P -0.1724(2) 0.6486(2) 0.76894(11)
C1 C -0.1757(8) 0.7660(8) 0.8506(5)
C2 C -0.1362(8) 0.8880(9) 0.8369(5)
H1 H -0.1152(8) 0.9094(9) 0.7845(5)
C3 C -0.1271(8) 0.9789(10) 0.8995(6)
H2 H -0.0989(8) 1.0626(10) 0.8902(6)
C4 C -0.1594(9) 0.9486(11) 0.9769(6)
H3 H -0.1520(9) 1.0113(11) 1.0199(6)
C5 C -0.2016(10) 0.8284(11) 0.9901(5)
H4 H -0.225(1) 0.8088(11) 1.0420(5)
C6 C -0.2108(8) 0.7337(9) 0.9280(4)
H5 H -0.2396(8) 0.6502(9) 0.9374(4)
C7 C -0.2616(8) 0.5025(8) 0.7832(5)
C8 C -0.3744(9) 0.4487(9) 0.7159(5)
H6 H -0.4078(9) 0.4921(9) 0.6627(5)
C9 C -0.4352(10) 0.3353(10) 0.7273(7)
H7 H -0.5075(10) 0.2994(10) 0.6808(7)
C10 C -0.3935(10) 0.2718(9) 0.8050(6)
H8 H -0.4398(10) 0.1949(9) 0.8123(6)
C11 C -0.2838(10) 0.3208(9) 0.8723(6)
H9 H -0.254(1) 0.2778(9) 0.9258(6)
C12 C -0.2186(8) 0.4331(9) 0.8602(5)
H10 H -0.1416(8) 0.4649(9) 0.9057(5)
C13 C 0.0188(8) 0.6015(7) 0.7908(4)
C14 C 0.0526(9) 0.4852(8) 0.7636(5)
H11 H -0.0224(9) 0.4307(8) 0.7325(5)
C15 C 0.1991(8) 0.4471(8) 0.7821(5)
H12 H 0.2231(8) 0.3686(8) 0.7610(5)
C16 C 0.3082(9) 0.5238(9) 0.8309(5)
H13 H 0.4058(9) 0.4950(9) 0.8464(5)
C17 C 0.2755(8) 0.6439(9) 0.8575(5)
H14 H 0.3513(8) 0.6981(9) 0.8880(5)
C18 C 0.1299(8) 0.6834(8) 0.8389(4)
H15 H 0.1060(8) 0.7633(8) 0.8579(4)
Si1 Si -0.1533(2) 0.7008(3) 0.58566(13)
C19 C 0.0445(8) 0.7419(10) 0.6212(5)
H16 H 0.0951(8) 0.6835(10) 0.6666(5)
H17 H 0.0562(8) 0.8286(10) 0.6433(5)
H18 H 0.0858(8) 0.735(1) 0.5723(5)
C20 C -0.2345(9) 0.8187(11) 0.4999(5)
H19 H -0.3391(9) 0.8032(11) 0.4779(5)
H20 H -0.1887(9) 0.8106(11) 0.4530(5)
H21 H -0.2184(9) 0.9041(11) 0.5240(5)
C21 C -0.1794(10) 0.5368(10) 0.5402(6)
H22 H -0.1364(10) 0.4757(10) 0.5857(6)
H23 H -0.1319(10) 0.5294(10) 0.4940(6)
H24 H -0.2834(10) 0.5195(10) 0.5174(6)
Si2 Si -0.4244(2) 0.7851(2) 0.64944(14)
C22 C -0.4145(9) 0.9588(10) 0.6361(6)
H25 H -0.3698(9) 0.9773(10) 0.5897(6)
H26 H -0.3557(9) 0.9963(10) 0.6898(6)
H27 H -0.5126(9) 0.9946(10) 0.6217(6)
C23 C -0.5092(9) 0.7619(12) 0.7373(6)
H28 H -0.5175(9) 0.6713(12) 0.7474(6)
H29 H -0.6061(9) 0.8002(12) 0.7216(6)
H30 H -0.4491(9) 0.8018(12) 0.7897(6)
C24 C -0.5492(8) 0.7071(11) 0.5505(5)
H31 H -0.5081(8) 0.7171(11) 0.5017(5)
H32 H -0.6451(8) 0.7470(11) 0.5370(5)
H33 H -0.5585(8) 0.6169(11) 0.5618(5)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
I 1.40
N 0.68
P 1.05
Si 1.20
|
1100213.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 16:51:16 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177561 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100213.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_1100213
loop_
_publ_author_name
'Uhl, Werner'
'Cuypers, Lars'
'Harms, Klaus'
'Kaim, Wolfgang'
'Wanner, Matthias'
'Winter, Rainer'
'Koch, Rainer'
'Saak, Wolfgang'
_publ_section_title
;
Ga~9~(CMe~3~)~9~, an Important New Building Block in the Structural
Chemistry of the Alkylelement(I) Compounds EnRn (E=B-In)
;
_journal_coden_ASTM ZAACAB
_journal_issue 3
_journal_name_full
;
Zeitschrift f\"ur Anorganische und Allgemeine Chemie
;
_journal_page_first 566
_journal_page_last 568
_journal_paper_doi
10.1002/1521-3773(20010202)40:3<566::aid-anie566>3.0.co;2-t
_journal_volume 40
_journal_year 2001
_chemical_formula_moiety 'C36 H81 Ga9,0.33(C7 H8)'
_chemical_formula_sum 'C38.31 H83.64 Ga9'
_chemical_name_systematic
;
nonakis(t-Butyl-gallium(i)) toluene solvate
;
_space_group_IT_number 58
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 58
_symmetry_space_group_name_Hall '-P 2 2n'
_symmetry_space_group_name_H-M 'P n n m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 12
_cell_length_a 19.0073(5)
_cell_length_b 21.8155(4)
_cell_length_c 37.5145(7)
_cell_volume 15555.528
_diffrn_ambient_temperature 193
_exptl_crystal_colour black-green
_exptl_crystal_density_diffrn 1.498
_refine_ls_R_factor_gt 4.54
_refine_ls_wR_factor_gt 4.54
_cod_database_code 1100213
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,y,-z
3 1/2+x,1/2-y,1/2+z
4 1/2-x,1/2+y,1/2+z
5 -x,-y,-z
6 -x,-y,z
7 -1/2-x,-1/2+y,-1/2-z
8 -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
Ga1 Ga 0.17991(3) 0.36268(3) 0.04007(2)
C1 C 0.1048(3) 0.3778(3) 0.07719(17)
C2 C 0.0330(3) 0.3764(5) 0.0584(3)
H1 H -0.00350 0.38460 0.07540
H2 H 0.02570 0.33680 0.04800
H3 H 0.03190 0.40710 0.04010
C3 C 0.1075(5) 0.3282(4) 0.1051(2)
H4 H 0.15270 0.32860 0.11650
H5 H 0.09990 0.28910 0.09410
H6 H 0.07150 0.33540 0.12260
C4 C 0.1138(5) 0.4395(4) 0.0952(2)
H7 H 0.07860 0.44430 0.11330
H8 H 0.10880 0.47150 0.07780
H9 H 0.15970 0.44180 0.10580
Ga2 Ga 0.31338(3) 0.39971(2) 0.04060(1)
C5 C 0.3635(3) 0.4505(2) 0.07784(15)
C6 C 0.3977(4) 0.5053(3) 0.0590(2)
H10 H 0.36220 0.52870 0.04690
H11 H 0.43160 0.49080 0.04200
H12 H 0.42080 0.53080 0.07620
C7 C 0.4213(4) 0.4134(3) 0.09592(18)
H13 H 0.44540 0.43870 0.11290
H14 H 0.45400 0.39910 0.07830
H15 H 0.40070 0.37890 0.10800
C8 C 0.3113(4) 0.4736(4) 0.10555(19)
H16 H 0.33500 0.50010 0.12210
H17 H 0.29150 0.43940 0.11820
H18 H 0.27440 0.49590 0.09390
Ga3 Ga 0.28453(3) 0.27978(2) 0.03881(1)
C9 C 0.3096(3) 0.2154(3) 0.07538(15)
C10 C 0.3439(4) 0.1609(3) 0.0566(2)
H19 H 0.38340 0.17480 0.04290
H20 H 0.31030 0.14180 0.04110
H21 H 0.35950 0.13170 0.07410
C11 C 0.3609(4) 0.2416(3) 0.10238(17)
H22 H 0.37510 0.20990 0.11860
H23 H 0.33860 0.27410 0.11540
H24 H 0.40150 0.25730 0.09020
C12 C 0.2432(4) 0.1941(3) 0.09474(18)
H25 H 0.25560 0.16460 0.11260
H26 H 0.21150 0.17570 0.07790
H27 H 0.22070 0.22860 0.10580
Ga4 Ga 0.22116(4) 0.45249(3) 0.00000
C13 C 0.1821(5) 0.5387(4) 0.00000
C14 C 0.1013(6) 0.5332(5) 0.00000
H28? H 0.08690 0.50520 -0.01830
H29? H 0.08090 0.57270 -0.00440
H30? H 0.08580 0.51830 0.02280
C15 C 0.2034(5) 0.5734(3) -0.0332(2)
H31 H 0.18100 0.61290 -0.03340
H32 H 0.18920 0.55080 -0.05390
H33 H 0.25360 0.57870 -0.03350
Ga5 Ga 0.38389(4) 0.32690(3) 0.00000
C16 C 0.4895(4) 0.3136(4) 0.00000
C17 C 0.5248(5) 0.3765(5) 0.00000
H34? H 0.51390 0.39750 -0.02180
H35? H 0.57490 0.37160 0.00200
H36? H 0.50790 0.40010 0.01980
C18 C 0.5131(4) 0.2788(4) 0.03297(19)
H37 H 0.56330 0.27430 0.03260
H38 H 0.49150 0.23900 0.03320
H39 H 0.49940 0.30110 0.05390
Ga6 Ga 0.17282(4) 0.26619(4) 0.00000
C19 C 0.1059(5) 0.1938(4) 0.00000
C20 C 0.1514(7) 0.1350(4) 0.00000
H40? H 0.16550 0.12560 -0.02400
H41? H 0.12450 0.10150 0.00950
H42? H 0.19240 0.14140 0.01450
C21 C 0.0612(5) 0.1933(4) 0.0333(3)
H43 H 0.03200 0.22930 0.03370
H44 H 0.09110 0.19300 0.05390
H45 H 0.03200 0.15740 0.03340
Ga7 Ga 0.16243(5) 0.35949(3) 0.35570(3)
C22 C 0.0846(6) 0.3911(3) 0.3872(3)
C23 C 0.0957(5) 0.4519(4) 0.3990(3)
H46 H 0.05550 0.46540 0.41240
H47 H 0.10220 0.47820 0.37870
H48 H 0.13680 0.45330 0.41380
C24 C 0.0532(6) 0.3460(5) 0.4076(3)
H49 H 0.08760 0.32790 0.42310
H50 H 0.03420 0.31500 0.39220
H51 H 0.01610 0.36360 0.42160
C25 C 0.0110(6) 0.4018(6) 0.3591(4)
H52 H -0.00730 0.36260 0.35210
H53 H 0.02510 0.42430 0.33830
H54 H -0.02460 0.42430 0.37160
Ga8 Ga 0.28290(4) 0.41021(3) 0.34221(2)
C26 C 0.3105(6) 0.4931(3) 0.3627(3)
C27 C 0.2900(6) 0.4997(4) 0.4013(3)
H55 H 0.30180 0.54010 0.40950
H56 H 0.31480 0.46980 0.41530
H57 H 0.24020 0.49330 0.40380
C28 C 0.3950(7) 0.4968(5) 0.3614(4)
H58 H 0.41070 0.49040 0.33730
H59 H 0.41460 0.46570 0.37650
H60 H 0.41010 0.53640 0.36940
C29 C 0.2756(12) 0.5409(4) 0.3415(3)
H61 H 0.22550 0.53650 0.34360
H62 H 0.28920 0.53680 0.31700
H63 H 0.28940 0.58050 0.35020
Ga9 Ga 0.27769(4) 0.30278(3) 0.37514(2)
C30 C 0.2919(7) 0.2863(4) 0.4270(2)
C31 C 0.2422(6) 0.2389(4) 0.4402(2)
H64 H 0.24720 0.20230 0.42620
H65 H 0.19490 0.25380 0.43830
H66 H 0.25250 0.22990 0.46470
C32? C 0.335(2) 0.3358(10) 0.4471(5)
H67? H 0.35060 0.31960 0.46950
H68? H 0.30590 0.37110 0.45120
H69? H 0.37500 0.34740 0.43310
C33? C 0.3748(11) 0.2415(13) 0.4299(6)
H70? H 0.41270 0.26480 0.41980
H71? H 0.36950 0.20380 0.41700
H72? H 0.38500 0.23270 0.45440
C34 C 0.2570(12) 0.3467(7) 0.4481(3)
H73 H 0.26850 0.34470 0.47290
H74 H 0.20680 0.34620 0.44530
H75 H 0.27560 0.38390 0.43810
C35 C 0.3530(14) 0.2819(11) 0.4366(5)
H76 H 0.35480 0.27880 0.46210
H77 H 0.37870 0.31750 0.42900
H78 H 0.37360 0.24590 0.42610
Ga10 Ga 0.17532(3) 0.25524(3) 0.32436(2)
C36 C 0.0962(3) 0.1935(3) 0.33066(19)
C37 C 0.0992(4) 0.1697(4) 0.3690(2)
H79 H 0.06200 0.14060 0.37270
H80 H 0.09380 0.20330 0.38530
H81 H 0.14380 0.15010 0.37310
C38 C 0.0254(4) 0.2244(3) 0.3245(2)
H82 H 0.02100 0.23540 0.29990
H83 H 0.02230 0.26060 0.33900
H84 H -0.01180 0.19660 0.33090
C39 C 0.1049(4) 0.1409(3) 0.3048(3)
H85 H 0.07130 0.10940 0.31020
H86 H 0.15160 0.12460 0.30670
H87 H 0.09720 0.15530 0.28090
Ga11 Ga 0.17690(3) 0.36110(3) 0.28762(2)
C40 C 0.1011(4) 0.4020(4) 0.2563(3)
C41 C 0.1033(5) 0.4711(4) 0.2668(4)
H88 H 0.14780 0.48830 0.25990
H89 H 0.09750 0.47500 0.29210
H90 H 0.06610 0.49260 0.25490
C42 C 0.0294(4) 0.3765(6) 0.2677(5)
H91 H -0.00710 0.39550 0.25380
H92 H 0.02180 0.38510 0.29250
H93 H 0.02850 0.33300 0.26390
C43 C 0.1134(6) 0.3921(6) 0.2174(3)
H94 H 0.07840 0.41380 0.20400
H95 H 0.11040 0.34910 0.21220
H96 H 0.15930 0.40690 0.21120
Ga12 Ga 0.37197(3) 0.32177(2) 0.32310(2)
C44 C 0.4792(4) 0.3214(3) 0.3240(2)
C45 C 0.5104(4) 0.3788(4) 0.3095(3)
H97 H 0.49750 0.41270 0.32450
H98 H 0.49320 0.38570 0.28580
H99 H 0.56080 0.37510 0.30900
C46 C 0.5037(5) 0.3097(6) 0.3612(3)
H100 H 0.47660 0.27690 0.37130
H101 H 0.49760 0.34610 0.37520
H102 H 0.55250 0.29850 0.36080
C47 C 0.5049(5) 0.2705(5) 0.2991(5)
H103 H 0.55540 0.26920 0.29940
H104 H 0.48900 0.27860 0.27520
H105 H 0.48660 0.23190 0.30690
Ga13 Ga 0.30516(3) 0.21918(2) 0.32885(2)
C48 C 0.3429(3) 0.1337(3) 0.3367(2)
C49 C 0.287(2) 0.0891(15) 0.3454(12)
H106 H 0.25240 0.08860 0.32650
H107 H 0.26410 0.10090 0.36730
H108 H 0.30670 0.04900 0.34800
C50 C 0.3820(15) 0.1349(8) 0.3751(7)
H109 H 0.40830 0.09780 0.37830
H110 H 0.34750 0.13830 0.39370
H111 H 0.41330 0.16940 0.37620
C51 C 0.386(2) 0.1143(12) 0.3093(9)
H112 H 0.40800 0.07630 0.31580
H113 H 0.42160 0.14460 0.30490
H114? H 0.35850 0.10840 0.28810
C52? C 0.300(2) 0.1025(19) 0.3620(11)
H115? H 0.25320 0.09960 0.35310
H116? H 0.30060 0.12480 0.38400
H117? H 0.31900 0.06210 0.36580
C53? C 0.4198(8) 0.1311(7) 0.3427(6)
H118? H 0.43420 0.08920 0.34520
H119? H 0.43120 0.15320 0.36410
H120? H 0.44370 0.14940 0.32290
C54? C 0.3341(11) 0.0968(9) 0.2987(6)
H121? H 0.36630 0.11350 0.28150
H122? H 0.28680 0.10130 0.29020
H123? H 0.34420 0.05420 0.30230
Ga14 Ga 0.26694(3) 0.27337(3) 0.27115(1)
C55 C 0.2738(4) 0.2286(4) 0.22434(19)
C56 C 0.3493(5) 0.2148(5) 0.2156(2)
H124 H 0.35180 0.19460 0.19290
H125 H 0.36880 0.18870 0.23360
H126 H 0.37550 0.25240 0.21460
C57 C 0.2433(7) 0.2699(7) 0.1945(2)
H127 H 0.26850 0.30800 0.19400
H128 H 0.19450 0.27780 0.19920
H129 H 0.24790 0.24960 0.17200
C58 C 0.2296(8) 0.1725(6) 0.2263(4)
H130 H 0.22590 0.15440 0.20310
H131 H 0.18350 0.18320 0.23480
H132 H 0.25070 0.14370 0.24250
Ga15 Ga 0.30814(3) 0.38698(3) 0.27602(2)
C59 C 0.3514(4) 0.4403(3) 0.23804(19)
C60 C 0.4009(6) 0.4043(5) 0.2161(3)
H133 H 0.37490 0.37640 0.20130
H134 H 0.43200 0.38170 0.23130
H135 H 0.42780 0.43150 0.20130
C61 C 0.2956(5) 0.4708(5) 0.2158(3)
H136 H 0.26890 0.49840 0.23050
H137 H 0.26480 0.44020 0.20600
H138 H 0.31740 0.49330 0.19680
C62 C 0.3938(6) 0.4942(5) 0.2549(3)
H139 H 0.41790 0.51640 0.23650
H140 H 0.42750 0.47820 0.27150
H141 H 0.36210 0.52130 0.26710
C63 C 0.1198(14) 0.4848(11) 0.50000
C64 C 0.0909(15) 0.4224(12) 0.50000
C65 C 0.0187(14) 0.4173(12) 0.50000
C66 C 0.0749(13) 0.5314(11) 0.50000
C67 C 0.1982(19) 0.4954(16) 0.50000
C68 C -0.0165(10) 0.4705(8) 0.50000
C69 C 0.5339(16) 0.5209(14) 0.50000
C70 C 0.50000 0.50000 0.4643(8)
C71 C 0.5501(15) 0.5285(13) 0.5349(8)
C72 C 0.5805(19) 0.5433(16) 0.50000
Ga1A Ga 0.17991(3) 0.36268(3) -0.04007(2)
C1A C 0.1048(3) 0.3778(3) -0.07719(17)
C2A C 0.0330(3) 0.3764(5) -0.0584(3)
H1A H -0.00350 0.38460 -0.07540
H2A H 0.02570 0.33680 -0.04800
H3A H 0.03190 0.40710 -0.04010
C3A C 0.1075(5) 0.3282(4) -0.1051(2)
H4A H 0.15270 0.32860 -0.11650
H5A H 0.09990 0.28910 -0.09410
H6A H 0.07150 0.33540 -0.12260
C4A C 0.1138(5) 0.4395(4) -0.0952(2)
H7A H 0.07860 0.44430 -0.11330
H8A H 0.10880 0.47150 -0.07780
H9A H 0.15970 0.44180 -0.10580
Ga2A Ga 0.31338(3) 0.39971(2) -0.04060(1)
Ga3A Ga 0.28453(3) 0.27978(2) -0.03881(1)
C5A C 0.3635(3) 0.4505(2) -0.07784(15)
C6A C 0.3977(4) 0.5053(3) -0.0590(2)
H10A H 0.36220 0.52870 -0.04690
H11A H 0.43160 0.49080 -0.04200
H12A H 0.42080 0.53080 -0.07620
C7A C 0.4213(4) 0.4134(3) -0.09592(18)
H13A H 0.44540 0.43870 -0.11290
H14A H 0.45400 0.39910 -0.07830
H15A H 0.40070 0.37890 -0.10800
C8A C 0.3113(4) 0.4736(4) -0.10555(19)
H16A H 0.33500 0.50010 -0.12210
H17A H 0.29150 0.43940 -0.11820
H18A H 0.27440 0.49590 -0.09390
C15A C 0.2034(5) 0.5734(3) 0.0332(2)
H31A H 0.18100 0.61290 0.03340
H32A H 0.18920 0.55080 0.05390
H33A H 0.25360 0.57870 0.03350
C9A C 0.3096(3) 0.2154(3) -0.07538(15)
C10A C 0.3439(4) 0.1609(3) -0.0566(2)
H19A H 0.38340 0.17480 -0.04290
H20A H 0.31030 0.14180 -0.04110
H21A H 0.35950 0.13170 -0.07410
C11A C 0.3609(4) 0.2416(3) -0.10238(17)
H22A H 0.37510 0.20990 -0.11860
H23A H 0.33860 0.27410 -0.11540
H24A H 0.40150 0.25730 -0.09020
C12A C 0.2432(4) 0.1941(3) -0.09474(18)
H25A H 0.25560 0.16460 -0.11260
H26A H 0.21150 0.17570 -0.07790
H27A H 0.22070 0.22860 -0.10580
C18A C 0.5131(4) 0.2788(4) -0.03297(19)
H37A H 0.56330 0.27430 -0.03260
H38A H 0.49150 0.23900 -0.03320
H39A H 0.49940 0.30110 -0.05390
C21A C 0.0612(5) 0.1933(4) -0.0333(3)
H43A H 0.03200 0.22930 -0.03370
H44A H 0.09110 0.19300 -0.05390
H45A H 0.03200 0.15740 -0.03340
C66D* C -0.0749(13) 0.4686(11) 0.50000
C63D* C -0.1198(14) 0.5152(11) 0.50000
C64D* C -0.0909(15) 0.5776(12) 0.50000
C65D* C -0.0187(14) 0.5827(12) 0.50000
C68D* C 0.0165(10) 0.5295(8) 0.50000
C67D* C -0.1982(19) 0.5046(16) 0.50000
C69D* C 0.4661(16) 0.4791(14) 0.50000
C70D* C 0.50000 0.50000 0.5357(8)
C71D* C 0.4499(15) 0.4715(13) 0.4651(8)
C71A* C 0.5501(15) 0.5285(13) 0.4651(8)
C71E* C 0.4499(15) 0.4715(13) 0.5349(8)
C72D* C 0.4195(19) 0.4567(16) 0.50000
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.72
H 0.23
Ga 1.33
|
1100214.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 04:41:31 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176882 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100214.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_1100214
loop_
_publ_author_name
'Bach, Thorsten'
'Kr\"uger, Christa'
'Harms, Klaus'
_publ_section_title
;
The Stereoselective Synthesis of 2-Substituted 3-Azabicyclo[3.2.0]heptanes
by Intramolecular [2+2]-Photocycloaddition Reactions
;
_journal_coden_ASTM SYNTBF
_journal_issue 2
_journal_name_full Synthesis
_journal_page_first 305
_journal_page_last 320
_journal_paper_doi 10.1055/s-2000-6261
_journal_volume 2000
_journal_year 2000
_chemical_formula_moiety 'C14 H15 N1 O2'
_chemical_formula_sum 'C14 H15 N O2'
_chemical_melting_point 397.15
_chemical_name_systematic
;
(3RS,4SR,6SR,7SR)-1-Aza-9-oxa-4-phenyltricyclo(5.3.0.0^3,6^)decan-10-one
;
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 96.28(2)
_cell_angle_beta 90.192(19)
_cell_angle_gamma 98.240(19)
_cell_formula_units_Z 4
_cell_length_a 6.434(1)
_cell_length_b 7.4927(13)
_cell_length_c 24.108(4)
_cell_volume 1143.085
_diffrn_ambient_temperature 193
_exptl_crystal_colour colorless.
_exptl_crystal_density_diffrn 1.332
_exptl_crystal_description needle
_refine_ls_R_factor_gt 4.52
_refine_ls_wR_factor_gt 4.52
_cod_original_formula_sum 'C14 H15 N1 O2'
_cod_database_code 1100214
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.5123(3) 0.1770(2) -0.04171(6)
O1 O 0.3579(3) 0.33088(19) 0.03208(5)
C1 C 0.5042(4) 0.2691(3) 0.01044(8)
O2 O 0.6922(2) 0.27925(19) 0.03742(5)
C2 C 0.8362(4) 0.1890(3) 0.00191(7)
H1 H 0.85540 0.07130 0.01480
H2 H 0.97490 0.26550 0.00150
C3 C 0.7289(3) 0.1607(3) -0.05640(7)
H3 H 0.73890 0.03640 -0.07510
C4 C 0.7891(3) 0.3027(2) -0.09658(7)
H4 H 0.86540 0.42100 -0.07890
C5 C 0.8730(3) 0.2347(3) -0.15386(7)
H5 H 0.96280 0.33000 -0.17170
H6 H 0.94210 0.12500 -0.15340
C6 C 0.5762(3) 0.3152(2) -0.12525(7)
H7 H 0.56270 0.44100 -0.13340
C7 C 0.6455(3) 0.1951(2) -0.17690(7)
H8 H 0.58890 0.06520 -0.17390
C8 C 0.3991(3) 0.2355(3) -0.08854(7)
H9 H 0.31060 0.32830 -0.07490
H10 H 0.30920 0.13120 -0.10940
C9 C 0.5990(3) 0.2395(2) -0.23491(7)
C10 C 0.4075(4) 0.2926(3) -0.24761(8)
H11 H 0.30610 0.30390 -0.21940
C11 C 0.3638(4) 0.3294(3) -0.30137(8)
H12 H 0.23250 0.36580 -0.30950
C12 C 0.5084(4) 0.3137(3) -0.34288(8)
H13 H 0.47750 0.33770 -0.37970
C13 C 0.6987(4) 0.2625(3) -0.33018(8)
H14 H 0.80040 0.25320 -0.35840
C14 C 0.7443(4) 0.2243(2) -0.27693(7)
H15 H 0.87570 0.18760 -0.26910
N2 N 0.0396(4) 1.1646(4) 0.45701(9)
N3? N 0.0485(9) 1.3118(9) 0.45936(19)
C15 C 0.0949(4) 1.2583(3) 0.50759(8)
O3 O 0.2709(3) 1.2972(3) 0.52572(6)
O4 O -0.0774(3) 1.2635(3) 0.53775(6)
C16 C -0.2622(4) 1.2110(3) 0.50479(8)
H16 H -0.34300 1.31370 0.50400
H17 H -0.35240 1.10890 0.51940
C17 C -0.1832(5) 1.1524(6) 0.44571(13)
H18 H -0.24590 1.02500 0.43220
C18? C -0.1767(11) 1.2820(12) 0.4477(3)
H19? H -0.23080 1.39610 0.44040
C19 C -0.2024(5) 1.2786(5) 0.40140(13)
H20 H -0.23760 1.40050 0.41610
C20? C -0.2098(11) 1.1373(10) 0.3976(2)
H21? H -0.25730 1.01050 0.40630
C21 C -0.3176(3) 1.1951(3) 0.34595(7)
H22 H -0.42030 1.08560 0.34980
H23 H -0.38220 1.28360 0.32640
H24? H -0.41260 1.28640 0.35530
H25? H -0.38750 1.09190 0.32010
C22 C -0.1079(5) 1.1527(5) 0.32127(12)
H26 H -0.08890 1.02340 0.32330
C23? C -0.0952(11) 1.2768(12) 0.3269(2)
H27? H -0.06310 1.41120 0.33670
C24 C 0.0102(6) 1.2837(6) 0.37087(14)
H28 H 0.06010 1.40670 0.35940
C25? C 0.0072(12) 1.1690(14) 0.3676(3)
H29? H 0.03350 1.05130 0.34700
C26 C 0.1656(4) 1.2251(4) 0.40784(8)
H30? H 0.27780 1.32680 0.42000
H31? H 0.23030 1.12380 0.38860
H32 H 0.27570 1.31580 0.39440
H33 H 0.23100 1.12090 0.41790
C27 C -0.0517(4) 1.2143(3) 0.26353(8)
C28 C 0.1547(4) 1.2461(3) 0.24761(8)
H34 H 0.26390 1.25220 0.27470
C29 C 0.2055(4) 1.2694(2) 0.19292(8)
H35 H 0.34840 1.28870 0.18240
C30 C 0.0474(4) 1.2646(3) 0.15374(8)
H36 H 0.08170 1.27990 0.11610
C31 C -0.1582(4) 1.2379(3) 0.16884(8)
H37 H -0.26660 1.23760 0.14200
C32 C -0.2083(4) 1.2112(3) 0.22352(8)
H38 H -0.35150 1.19050 0.23370
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
|
1100215.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-06 20:10:04 +0200 (Sun, 06 Mar 2016) $
#$Revision: 177961 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100215.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_1100215
loop_
_publ_author_name
'Bosold, F.'
'Marsch, M.'
'Harms, K.'
'Boche, G.'
_publ_section_title
;
Crystal structure of bis[bis(diethylether)lithium
(trimethylsilyl)methyl-cyanocuprate],
[(C~4~H~10~O)~2~Li(C~3~H~9~)SiCH~2~CuCN]~2~
;
_journal_coden_ASTM ZKNSFT
_journal_issue 1-4
_journal_name_full
;
Zeitschrift f\"ur Kristallographie - New Crystal Structures
;
_journal_page_first 143
_journal_page_last 144
_journal_paper_doi 10.1524/ncrs.2001.216.14.143
_journal_volume 216
_journal_year 2001
_chemical_formula_moiety 'C26 H62 Cu2 Li2 N2 O4 Si2'
_chemical_formula_sum 'C26 H62 Cu2 Li2 N2 O4 Si2'
_chemical_name_systematic
;
bis((\m~3~-Cyano)-bis(diethylether)-(trimethylsilyl)methyl-copper(i)-lithium)
;
_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 106.091(9)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 10.0080(8)
_cell_length_b 11.1636(6)
_cell_length_c 18.0294(15)
_cell_volume 1935.424
_diffrn_ambient_temperature 193
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 1.139
_exptl_crystal_description Prism
_refine_ls_R_factor_gt 3.13
_refine_ls_wR_factor_gt 3.13
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 1100215
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
Cu1 Cu 0.77836(3) 0.97960(3) 0.23662(1)
Si1 Si 1.02747(6) 1.11692(6) 0.35167(3)
C1 C 0.6668(2) 0.9570(2) 0.13559(13)
O1 O 0.65551(16) 1.22683(16) 0.01875(9)
N1 N 0.59895(19) 0.94493(18) 0.07357(11)
Li1 Li 0.5097(4) 1.1194(3) 0.0313(2)
O2 O 0.42000(16) 1.19940(15) 0.10204(9)
C2 C 0.8922(2) 1.0027(2) 0.33996(13)
H1 H 0.83140 1.02460 0.37280
H2 H 0.93720 0.92550 0.35930
C3 C 1.1482(3) 1.0829(3) 0.29142(15)
H3 H 1.09420 1.07190 0.23750
H4 H 1.20010 1.00940 0.31030
H5 H 1.21340 1.14950 0.29490
C4 C 1.1398(3) 1.1314(3) 0.45393(14)
H6 H 1.08070 1.14450 0.48840
H7 H 1.20310 1.19950 0.45770
H8 H 1.19390 1.05790 0.46900
C5 C 0.9507(3) 1.2686(3) 0.32333(17)
H9 H 0.89990 1.26850 0.26840
H10 H 1.02520 1.32840 0.33280
H11 H 0.88660 1.28840 0.35400
C6 C 0.7787(3) 1.2446(3) 0.08149(18)
H12 H 0.75830 1.22150 0.13020
H13 H 0.80210 1.33100 0.08490
C7 C 0.9002(3) 1.1767(3) 0.07458(19)
H14 H 0.97930 1.19280 0.11960
H15 H 0.92380 1.20120 0.02750
H16 H 0.87880 1.09090 0.07200
C8 C 0.6571(4) 1.2852(3) -0.05173(19)
H17 H 0.74250 1.33420 -0.04270
H18 H 0.65990 1.22370 -0.09080
C9 C 0.5402(4) 1.3594(4) -0.0809(2)
H19 H 0.53690 1.38500 -0.13340
H20 H 0.54710 1.43000 -0.04770
H21 H 0.45530 1.31490 -0.08190
C10 C 0.3160(3) 1.1473(3) 0.13261(18)
H22 H 0.24600 1.20870 0.13500
H23 H 0.35940 1.11820 0.18570
C11 C 0.2480(3) 1.0475(3) 0.0840(2)
H24 H 0.17890 1.01110 0.10640
H25 H 0.31780 0.98740 0.08100
H26 H 0.20180 1.07710 0.03200
C12 C 0.4592(3) 1.3167(2) 0.13259(15)
H27 H 0.37430 1.36640 0.12440
H28 H 0.51890 1.35410 0.10350
C13 C 0.5354(3) 1.3176(4) 0.21691(18)
H29 H 0.57100 1.39830 0.23220
H30 H 0.61320 1.26100 0.22670
H31 H 0.47170 1.29400 0.24700
N1B* N 0.40105(19) 1.05507(18) -0.07357(11)
C1B* C 0.3332(2) 1.0430(2) -0.13559(13)
Cu1B* Cu 0.22164(3) 1.02040(3) -0.23662(1)
C2B* C 0.1078(2) 0.9973(2) -0.33996(13)
Si1B* Si -0.02747(6) 0.88308(6) -0.35167(3)
C3B* C -0.1482(3) 0.9171(3) -0.29142(15)
H3B* H -0.09420 0.92810 -0.23750
H4B* H -0.20010 0.99060 -0.31030
H5B* H -0.21340 0.85050 -0.29490
C4B* C -0.1398(3) 0.8686(3) -0.45393(14)
H6B* H -0.08070 0.85550 -0.48840
H7B* H -0.20310 0.80050 -0.45770
H8B* H -0.19390 0.94210 -0.46900
C5B* C 0.0493(3) 0.7314(3) -0.32333(17)
H9B* H 0.10010 0.73150 -0.26840
H10B* H -0.02520 0.67160 -0.33280
H11B* H 0.11340 0.71160 -0.35400
H1B* H 0.16860 0.97540 -0.37280
H2B* H 0.06280 1.07450 -0.35930
Li1B* Li 0.4903(4) 0.8806(3) -0.0313(2)
O1B* O 0.34449(16) 0.77317(16) -0.01875(9)
C6B* C 0.2213(3) 0.7554(3) -0.08149(18)
H12B* H 0.24170 0.77850 -0.13020
H13B* H 0.19790 0.66900 -0.08490
C7B* C 0.0998(3) 0.8233(3) -0.07458(19)
H14B* H 0.02070 0.80720 -0.11960
H15B* H 0.07620 0.79880 -0.02750
H16B* H 0.12120 0.90910 -0.07200
C8B* C 0.3429(4) 0.7148(3) 0.05173(19)
H17B* H 0.25750 0.66580 0.04270
H18B* H 0.34010 0.77630 0.09080
C9B* C 0.4598(4) 0.6406(4) 0.0809(2)
H19B* H 0.46310 0.61500 0.13340
H20B* H 0.45290 0.57000 0.04770
H21B* H 0.54470 0.68510 0.08190
O2B* O 0.58000(16) 0.80060(15) -0.10204(9)
C10B* C 0.6840(3) 0.8527(3) -0.13261(18)
H22B* H 0.75400 0.79130 -0.13500
H23B* H 0.64060 0.88180 -0.18570
C11B* C 0.7520(3) 0.9525(3) -0.0840(2)
H24B* H 0.82110 0.98890 -0.10640
H25B* H 0.68220 1.01260 -0.08100
H26B* H 0.79820 0.92290 -0.03200
C12B* C 0.5408(3) 0.6833(2) -0.13259(15)
H27B* H 0.62570 0.63360 -0.12440
H28B* H 0.48110 0.64590 -0.10350
C13B* C 0.4646(3) 0.6824(4) -0.21691(18)
H29B* H 0.42900 0.60170 -0.23220
H30B* H 0.38680 0.73900 -0.22670
H31B* H 0.52830 0.70600 -0.24700
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cu 1.52
Li 1.21
N 0.68
O 0.68
Si 1.20
|
1100216.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 13:57:03 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176965 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100216.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_1100216
loop_
_publ_author_name
'Krieger, Matthias'
'Gould, Robert O.'
'Harms, Klaus'
'Greiner, Andreas'
'Dehnicke, Kurt'
_publ_section_title
;
Phosphaniminato- und Phosphanimin-Komplexe von Nickel(II). Die
Kristallstrukturen von [Ni(O~3~SCF~3~)(NPMe~3~)]~4~,
[Ni~4~Br~5~{NP(NMe~2~)~3~}~3~], [NiBr~2~{HNP(NMe~2~)~3~}~2~]
und [Ni(PMePh~2~)~4~]
;
_journal_coden_ASTM ZAACAB
_journal_issue 4
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 747
_journal_page_last 754
_journal_paper_doi
10.1002/1521-3749(200104)627:4<747::AID-ZAAC747>3.0.CO;2-H
_journal_volume 627
_journal_year 2001
_chemical_formula_moiety 'C16 H36 F12 N4 Ni4 O12 P4 S4'
_chemical_formula_sum 'C16 H36 F12 N4 Ni4 O12 P4 S4'
_chemical_name_systematic
;\
tetrakis(\m~3~-Trimethylphosphoraneiminato)-tris(trifluoromethanesulfonato-\
O,O')-(trifluoromethanesulfonato-O)-tetra-nickel(II)
;
_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
_cell_angle_beta 105.908(9)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 15.6666(15)
_cell_length_b 14.7993(10)
_cell_length_c 19.6063(18)
_cell_volume 4371.722
_diffrn_ambient_temperature 193
_exptl_crystal_colour black-violet
_exptl_crystal_density_diffrn 1.81
_exptl_crystal_preparation dichloromethane/n-hexane
_refine_ls_R_factor_gt 4.43
_refine_ls_wR_factor_gt 4.43
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 1100216
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,1/2+z
3 -x,-y,-z
4 -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
Ni1 Ni -0.36569(4) 1.23716(5) -0.04907(3)
P1 P -0.30518(10) 1.05494(11) -0.11770(8)
S1 S -0.54226(10) 1.18806(13) -0.10276(8)
N1 N -0.2827(3) 1.1439(3) -0.0709(2)
O1 O -0.4832(3) 1.1619(3) -0.0348(2)
C1 C -0.6248(4) 1.2592(6) -0.0798(3)
O2 O -0.4917(2) 1.2479(4) -0.1351(2)
Ni2 Ni -0.21711(4) 1.34194(5) 0.02790(4)
S2 S -0.19197(10) 1.51663(12) 0.07749(8)
P2 P -0.33001(9) 1.24109(12) 0.11892(6)
N2 N -0.2897(2) 1.2421(3) 0.05244(17)
O3 O -0.1326(3) 1.4626(3) 0.0489(2)
C2 C -0.1308(6) 1.5319(7) 0.1700(4)
O4 O -0.2671(3) 1.4604(3) 0.0791(2)
Ni3 Ni -0.21028(4) 1.24486(6) -0.09368(3)
P3 P -0.33202(10) 1.42191(12) -0.12369(8)
N3 N -0.2927(3) 1.3383(3) -0.0744(2)
S3 S -0.17270(11) 1.27116(13) -0.23966(8)
C3 C -0.0801(5) 1.2241(5) -0.2639(4)
Ni4 Ni -0.20718(4) 1.14970(5) 0.03075(4)
S4 S -0.10103(10) 1.02317(12) 0.11916(8)
P4 P -0.02796(8) 1.25934(12) 0.02589(7)
N4 N -0.1333(2) 1.2501(3) 0.00638(17)
O5 O -0.1464(3) 1.0171(3) 0.0436(2)
C4 C -0.1531(5) 0.9391(7) 0.1604(6)
O6 O -0.1251(3) 1.1080(3) 0.1437(2)
F1 F -0.6648(3) 1.2158(4) -0.0391(3)
O7 O -0.5902(3) 1.1189(4) -0.1454(3)
C5 C -0.3579(4) 0.9715(4) -0.0778(3)
H1 H -0.41340 0.99590 -0.07150
H2 H -0.31850 0.95460 -0.03150
H3 H -0.37080 0.91800 -0.10840
F2 F -0.6818(3) 1.2870(4) -0.1347(2)
C6 C -0.3788(4) 1.0743(5) -0.2043(3)
H4 H -0.43580 1.09690 -0.19980
H5 H -0.38830 1.01750 -0.23110
H6 H -0.35250 1.11890 -0.22950
F3 F -0.5860(2) 1.3305(3) -0.0432(2)
C7 C -0.2076(4) 1.0039(4) -0.1313(3)
H7 H -0.16710 0.98730 -0.08530
H8 H -0.17810 1.04670 -0.15540
H9 H -0.22420 0.94950 -0.16050
O8 O -0.2097(3) 1.6048(3) 0.0496(2)
F4 F -0.0579(4) 1.5752(4) 0.1764(3)
C8 C -0.4145(4) 1.3254(4) 0.1121(3)
H10 H -0.46500 1.31190 0.07120
H11 H -0.39050 1.38500 0.10580
H12 H -0.43420 1.32520 0.15540
F5 F -0.1815(4) 1.5722(5) 0.2031(2)
C9 C -0.2486(3) 1.2624(5) 0.2012(2)
H13 H -0.20060 1.21800 0.20780
H14 H -0.27620 1.25760 0.24020
H15 H -0.22440 1.32340 0.20050
C10 C -0.3796(4) 1.1352(4) 0.1301(3)
H16 H -0.42610 1.12040 0.08680
H17 H -0.40570 1.13930 0.17010
H18 H -0.33420 1.08780 0.13960
F6 F -0.1089(3) 1.4526(4) 0.2006(2)
C11 C -0.2480(4) 1.5014(4) -0.1310(3)
H19 H -0.21670 1.52380 -0.08370
H20 H -0.27590 1.55220 -0.16100
H21 H -0.20570 1.47150 -0.15220
C12 C -0.4119(4) 1.4850(5) -0.0917(3)
H22 H -0.46170 1.44550 -0.09040
H23 H -0.43380 1.53610 -0.12340
H24 H -0.38360 1.50760 -0.04380
C13 C -0.3897(4) 1.3897(5) -0.2125(3)
H25 H -0.44060 1.35160 -0.21170
H26 H -0.34950 1.35600 -0.23360
H27 H -0.41070 1.44400 -0.24080
F7 F -0.0153(8) 1.2361(10) -0.1980(11)
F8 F -0.0544(15) 1.2736(12) -0.3067(14)
F9 F -0.0756(13) 1.1380(7) -0.2733(8)
F10? F -0.0790(16) 1.1371(8) -0.2485(10)
F11? F -0.1069(8) 1.2220(11) -0.3392(4)
F12? F -0.0053(6) 1.2581(8) -0.2460(7)
O9 O -0.0094(2) 0.9993(3) 0.1377(2)
F13 F -0.1180(4) 0.9414(5) 0.2298(3)
C14 C 0.0078(4) 1.3523(4) -0.0176(4)
H28 H -0.01700 1.40850 -0.00480
H29 H -0.01280 1.34360 -0.06910
H30 H 0.07270 1.35560 -0.00280
F14 F -0.1400(3) 0.8571(4) 0.1376(4)
C15 C 0.0204(3) 1.2770(5) 0.1191(3)
H31 H 0.00650 1.22550 0.14560
H32 H -0.00380 1.33240 0.13390
H33 H 0.08500 1.28270 0.12860
F15 F -0.2380(3) 0.9523(4) 0.1455(4)
C16 C 0.0246(4) 1.1620(5) 0.0015(4)
H34 H 0.01420 1.10970 0.02870
H35 H 0.08850 1.17290 0.01160
H36 H -0.00020 1.15020 -0.04930
O10 O -0.1636(4) 1.3630(4) -0.2408(4)
O11? O -0.1987(19) 1.2146(8) -0.1918(9)
O12? O -0.2378(8) 1.2559(13) -0.3083(6)
O13 O -0.2474(7) 1.2208(9) -0.2666(7)
O14 O -0.1394(10) 1.2504(15) -0.1629(6)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
F 0.64
N 0.68
Ni 1.20
O 0.72
P 1.05
S 1.02
|
1100217.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 13:57:03 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176965 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100217.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_1100217
loop_
_publ_author_name
'Krieger, Matthias'
'Gould, Robert O.'
'Harms, Klaus'
'Greiner, Andreas'
'Dehnicke, Kurt'
_publ_section_title
;
Phosphaniminato- und Phosphanimin-Komplexe von Nickel(II). Die
Kristallstrukturen von [Ni(O~3~SCF~3~)(NPMe~3~)]~4~,
[Ni~4~Br~5~{NP(NMe~2~)~3~}~3~], [NiBr~2~{HNP(NMe~2~)~3~}~2~]
und [Ni(PMePh~2~)~4~]
;
_journal_coden_ASTM ZAACAB
_journal_issue 4
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 747
_journal_page_last 754
_journal_paper_doi
10.1002/1521-3749(200104)627:4<747::AID-ZAAC747>3.0.CO;2-H
_journal_volume 627
_journal_year 2001
_chemical_formula_moiety 'C12 H38 Br2 N8 Ni1 P2'
_chemical_formula_sum 'C12 H38 Br2 N8 Ni P2'
_chemical_name_systematic
;
Dibromo-bis(tris(dimethylamino)phosphaneimine)-nickel(ii)
;
_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
_cell_angle_beta 94.74(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 18.407(1)
_cell_length_b 8.101(1)
_cell_length_c 16.072(2)
_cell_volume 2388.382
_diffrn_ambient_temperature 203
_exptl_crystal_colour 'deep blue'
_exptl_crystal_density_diffrn 1.599
_refine_ls_R_factor_gt 3.4
_refine_ls_wR_factor_gt 3.4
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_original_formula_sum 'C12 H38 Br2 N8 Ni1 P2'
_cod_database_code 1100217
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,1/2+z
4 1/2+x,1/2-y,1/2+z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 -x,y,-1/2-z
8 -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
Br1 Br 0.09602(2) 0.16384(5) 0.33188(2)
Ni1 Ni 0.00000 0.31450(7) 0.25000
P1 P -0.09822(4) 0.55688(10) 0.35910(5)
N1 N -0.03430(15) 0.4321(4) 0.34511(19)
H1 H -0.0124(18) 0.408(5) 0.384(2)
N2 N -0.06833(14) 0.7389(3) 0.38991(18)
N3 N -0.14856(13) 0.4803(3) 0.42952(17)
N4 N -0.14931(13) 0.5959(3) 0.27381(17)
C1 C -0.1102(2) 0.8934(5) 0.3785(3)
H2 H -0.08000 0.97760 0.35580
H3 H -0.12530 0.92990 0.43190
H4 H -0.15290 0.87440 0.34020
C2 C -0.00367(18) 0.7599(5) 0.4471(2)
H5 H 0.02720 0.84460 0.42600
H6 H 0.02300 0.65660 0.45210
H7 H -0.01800 0.79250 0.50150
C3 C -0.19803(19) 0.5830(5) 0.4739(2)
H8 H -0.20200 0.53850 0.52930
H9 H -0.24580 0.58390 0.44340
H10 H -0.17920 0.69480 0.47830
C4 C -0.1657(2) 0.3037(4) 0.4318(3)
H11 H -0.15800 0.26380 0.48870
H12 H -0.13430 0.24380 0.39680
H13 H -0.21620 0.28660 0.41130
C5 C -0.21760(17) 0.5098(5) 0.2517(2)
H14 H -0.25110 0.58310 0.21990
H15 H -0.23890 0.47550 0.30220
H16 H -0.20840 0.41350 0.21830
C6 C -0.11782(19) 0.6734(5) 0.2029(2)
H17 H -0.15180 0.75380 0.17750
H18 H -0.10820 0.58960 0.16210
H19 H -0.07260 0.72800 0.22200
Br1F* Br -0.09602(2) 0.16384(5) 0.16812(2)
N1F* N 0.03430(15) 0.4321(4) 0.15489(19)
P1F* P 0.09822(4) 0.55688(10) 0.14090(5)
N2F* N 0.06833(14) 0.7389(3) 0.11009(18)
C1F* C 0.1102(2) 0.8934(5) 0.1215(3)
H2F* H 0.08000 0.97760 0.14420
H3F* H 0.12530 0.92990 0.06810
H4F* H 0.15290 0.87440 0.15980
C2F* C 0.00367(18) 0.7599(5) 0.0529(2)
H5F* H -0.02720 0.84460 0.07400
H6F* H -0.02300 0.65660 0.04790
H7F* H 0.01800 0.79250 -0.00150
N3F* N 0.14856(13) 0.4803(3) 0.07048(17)
C3F* C 0.19803(19) 0.5830(5) 0.0261(2)
H8F* H 0.20200 0.53850 -0.02930
H9F* H 0.24580 0.58390 0.05660
H10F* H 0.17920 0.69480 0.02170
C4F* C 0.1657(2) 0.3037(4) 0.0682(3)
H11F* H 0.15800 0.26380 0.01130
H12F* H 0.13430 0.24380 0.10320
H13F* H 0.21620 0.28660 0.08870
N4F* N 0.14931(13) 0.5959(3) 0.22619(17)
C5F* C 0.21760(17) 0.5098(5) 0.2483(2)
H14F* H 0.25110 0.58310 0.28010
H15F* H 0.23890 0.47550 0.19780
H16F* H 0.20840 0.41350 0.28170
C6F* C 0.11782(19) 0.6734(5) 0.2971(2)
H17F* H 0.15180 0.75380 0.32250
H18F* H 0.10820 0.58960 0.33790
H19F* H 0.07260 0.72800 0.27800
H1F* H 0.0124(18) 0.408(5) 0.116(2)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Br 1.21
N 0.68
Ni 1.50
P 1.05
|
1100218.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 13:57:03 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176965 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100218.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_1100218
loop_
_publ_author_name
'Krieger, Matthias'
'Gould, Robert O.'
'Harms, Klaus'
'Greiner, Andreas'
'Dehnicke, Kurt'
_publ_section_title
;
Phosphaniminato- und Phosphanimin-Komplexe von Nickel(II). Die
Kristallstrukturen von [Ni(O~3~SCF~3~)(NPMe~3~)]~4~,
[Ni~4~Br~5~{NP(NMe~2~)~3~}~3~], [NiBr~2~{HNP(NMe~2~)~3~}~2~]
und [Ni(PMePh~2~)~4~]
;
_journal_coden_ASTM ZAACAB
_journal_issue 4
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 747
_journal_page_last 754
_journal_paper_doi
10.1002/1521-3749(200104)627:4<747::AID-ZAAC747>3.0.CO;2-H
_journal_volume 627
_journal_year 2001
_chemical_formula_moiety 'C52 H52 Ni1 P4'
_chemical_formula_sum 'C52 H52 Ni P4'
_chemical_name_systematic
;
tetrakis(Diphenyl(methyl)phosphine)-nickel(0)
;
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 81.547(13)
_cell_angle_beta 79.148(16)
_cell_angle_gamma 84.912(18)
_cell_formula_units_Z 2
_cell_length_a 10.531(2)
_cell_length_b 13.150(3)
_cell_length_c 16.745(3)
_cell_volume 2248.236
_diffrn_ambient_temperature 223
_exptl_crystal_colour 'pale red'
_exptl_crystal_density_diffrn 1.27
_refine_ls_R_factor_gt 4.97
_refine_ls_wR_factor_gt 4.97
_cod_original_formula_sum 'C52 H52 Ni1 P4'
_cod_database_code 1100218
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ni1 Ni 0.74989(4) 0.75608(3) 0.25475(2)
P1 P 0.80908(9) 0.79693(7) 0.12188(5)
C1 C 0.7105(3) 0.7688(3) 0.0478(2)
C2 C 0.6201(4) 0.8394(4) 0.0181(2)
H1 H 0.61040 0.90600 0.03340
C3 C 0.5425(5) 0.8139(5) -0.0346(3)
H2 H 0.48160 0.86330 -0.05420
C4 C 0.5550(5) 0.7181(5) -0.0573(3)
H3 H 0.50200 0.70070 -0.09200
C5 C 0.6453(5) 0.6469(4) -0.0295(3)
H4 H 0.65480 0.58090 -0.04580
C6 C 0.7225(4) 0.6714(4) 0.0223(2)
H5 H 0.78400 0.62160 0.04070
C7 C 0.9667(3) 0.7428(3) 0.0713(2)
C8 C 1.0124(4) 0.6483(3) 0.1056(3)
H6 H 0.96420 0.61550 0.15410
C9 C 1.1285(5) 0.6001(4) 0.0704(3)
H7 H 1.15630 0.53430 0.09350
C10 C 1.2022(5) 0.6502(5) 0.0010(4)
H8 H 1.28120 0.61910 -0.02310
C11 C 1.1589(5) 0.7464(5) -0.0327(3)
H9 H 1.21000 0.78110 -0.07910
C12 C 1.0418(4) 0.7922(4) 0.0006(2)
H10 H 1.01240 0.85670 -0.02410
C13 C 0.8248(4) 0.9362(3) 0.0888(2)
H11 H 0.84930 0.94860 0.02960
H12 H 0.89080 0.95980 0.11390
H13 H 0.74260 0.97330 0.10570
P2 P 0.56421(9) 0.84676(7) 0.28247(5)
C14 C 0.4561(3) 0.8208(3) 0.3833(2)
C15 C 0.4520(4) 0.8792(3) 0.4464(2)
H14 H 0.50090 0.93760 0.43720
C16 C 0.3768(4) 0.8525(4) 0.5230(2)
H15 H 0.37590 0.89260 0.56520
C17 C 0.3033(4) 0.7676(4) 0.5376(3)
H16 H 0.25360 0.74880 0.58970
C18 C 0.3038(4) 0.7106(3) 0.4745(3)
H17 H 0.25220 0.65380 0.48340
C19 C 0.3795(4) 0.7363(3) 0.3985(3)
H18 H 0.37930 0.69630 0.35640
C20 C 0.5637(4) 0.9888(3) 0.2728(2)
C21 C 0.4513(4) 1.0548(3) 0.2718(3)
H19 H 0.37050 1.02680 0.27750
C22 C 0.4585(5) 1.1599(4) 0.2625(3)
H20 H 0.38240 1.20290 0.26160
C23 C 0.5759(5) 1.2033(3) 0.2544(3)
H21 H 0.57970 1.27520 0.24770
C24 C 0.6869(5) 1.1403(3) 0.2562(3)
H22 H 0.76710 1.16890 0.25170
C25 C 0.6799(4) 1.0339(3) 0.2648(2)
H23 H 0.75650 0.99150 0.26520
C26 C 0.4456(4) 0.8370(4) 0.2168(3)
H24 H 0.36350 0.87100 0.23860
H25 H 0.43380 0.76500 0.21540
H26 H 0.47680 0.86990 0.16170
P3 P 0.70687(9) 0.59874(7) 0.31111(6)
C27 C 0.8293(4) 0.4900(3) 0.2964(3)
C28 C 0.9080(4) 0.4533(3) 0.3534(4)
H27 H 0.89200 0.47800 0.40450
C29 C 1.0100(6) 0.3808(4) 0.3364(7)
H28 H 1.06360 0.35740 0.37520
C30 C 1.0313(7) 0.3441(5) 0.2629(9)
H29 H 1.10230 0.29690 0.25070
C31 C 0.9529(6) 0.3737(5) 0.2063(6)
H30 H 0.96700 0.34510 0.15690
C32 C 0.8500(5) 0.4484(4) 0.2234(4)
H31 H 0.79530 0.47000 0.18500
C33 C 0.5660(4) 0.5415(3) 0.2882(2)
C34 C 0.5323(4) 0.5712(3) 0.2124(3)
H32 H 0.58240 0.61820 0.17420
C35 C 0.4259(5) 0.5338(4) 0.1908(3)
H33 H 0.40630 0.55380 0.13800
C36 C 0.3497(5) 0.4677(4) 0.2467(4)
H34 H 0.27530 0.44450 0.23340
C37 C 0.3828(5) 0.4358(4) 0.3222(4)
H35 H 0.33190 0.38900 0.36020
C38 C 0.4899(4) 0.4714(3) 0.3432(3)
H36 H 0.51170 0.44830 0.39500
C39 C 0.6702(4) 0.5842(3) 0.4242(2)
H37 H 0.65880 0.51230 0.44550
H38 H 0.59130 0.62500 0.44180
H39 H 0.74120 0.60760 0.44470
P4 P 0.91784(9) 0.78823(7) 0.30614(5)
C40 C 0.8928(4) 0.8210(3) 0.4119(2)
C41 C 0.7689(4) 0.8272(3) 0.4555(2)
H40 H 0.69960 0.81290 0.43160
C42 C 0.7444(4) 0.8543(4) 0.5345(3)
H41 H 0.65910 0.85790 0.56370
C43 C 0.8453(5) 0.8757(4) 0.5700(3)
H42 H 0.82930 0.89380 0.62340
C44 C 0.9689(4) 0.8703(3) 0.5267(3)
H43 H 1.03750 0.88600 0.55060
C45 C 0.9953(4) 0.8423(3) 0.4487(2)
H44 H 1.08120 0.83760 0.42040
C46 C 1.0185(3) 0.8948(3) 0.2523(2)
C47 C 0.9954(4) 0.9932(3) 0.2753(2)
H45 H 0.93430 1.00450 0.32230
C48 C 1.0626(5) 1.0755(3) 0.2287(3)
H46 H 1.04490 1.14200 0.24400
C49 C 1.1545(5) 1.0598(4) 0.1605(3)
H47 H 1.19980 1.11500 0.12940
C50 C 1.1790(4) 0.9627(4) 0.1389(3)
H48 H 1.24240 0.95150 0.09290
C51 C 1.1120(4) 0.8805(3) 0.1835(2)
H49 H 1.12990 0.81450 0.16710
C52 C 1.0486(4) 0.6856(3) 0.3134(3)
H50 H 1.12260 0.71340 0.32730
H51 H 1.07380 0.65940 0.26100
H52 H 1.01780 0.63000 0.35550
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Ni 1.50
P 1.05
|
1100219.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 13:57:03 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176965 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100219.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_1100219
loop_
_publ_author_name
'Krieger, Matthias'
'Gould, Robert O.'
'Harms, Klaus'
'Greiner, Andreas'
'Dehnicke, Kurt'
_publ_section_title
;
Phosphaniminato- und Phosphanimin-Komplexe von Nickel(II). Die
Kristallstrukturen von [Ni(O~3~SCF~3~)(NPMe~3~)]~4~,
[Ni~4~Br~5~{NP(NMe~2~)~3~}~3~], [NiBr~2~{HNP(NMe~2~)~3~}~2~]
und [Ni(PMePh~2~)~4~]
;
_journal_coden_ASTM ZAACAB
_journal_issue 4
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 747
_journal_page_last 754
_journal_paper_doi
10.1002/1521-3749(200104)627:4<747::AID-ZAAC747>3.0.CO;2-H
_journal_volume 627
_journal_year 2001
_chemical_formula_moiety
;
C18 H54 Br5 N12 Ni4 P3,0.75(C1 H2 Cl2)
;
_chemical_formula_sum 'C18.75 H55.5 Br5 Cl1.5 N12 Ni4 P3'
_chemical_name_systematic
;\
(\m~3~-Bromo)-tris(\m~3~-tris(dimethylamino)phosphoraneiminato)-tetrabromo-\
tetra-nickel(ii) dichloromethane solvate
;
_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 92.34(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.260(3)
_cell_length_b 16.140(3)
_cell_length_c 24.060(5)
_cell_volume 4756.936
_diffrn_ambient_temperature ?
_exptl_crystal_colour needle.
_exptl_crystal_density_diffrn 1.717
_exptl_crystal_description green
_refine_ls_R_factor_gt 7.03
_refine_ls_wR_factor_gt 7.03
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 1100219
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
Ni1 Ni -0.31753(12) 0.42954(9) 0.14531(6)
Br1 Br -0.42031(10) 0.54459(8) 0.11713(5)
N1 N -0.1349(6) 0.2715(4) 0.2012(3)
P1 P -0.05059(17) 0.20542(14) 0.22602(10)
N2 N 0.0250(6) 0.1704(5) 0.1757(3)
C1 C 0.1352(8) 0.1362(9) 0.1871(5)
H1 H 0.13380 0.07730 0.18160
H2 H 0.15830 0.14820 0.22480
H3 H 0.18530 0.16090 0.16230
C2 C -0.0164(10) 0.1600(9) 0.1178(5)
H4 H 0.02190 0.19690 0.09410
H5 H -0.09300 0.17250 0.11540
H6 H -0.00510 0.10380 0.10630
N3 N -0.1005(6) 0.1232(5) 0.2568(3)
C3 C -0.1197(10) 0.0465(7) 0.2266(5)
H7 H -0.11060 0.00050 0.25170
H8 H -0.06860 0.04190 0.19760
H9 H -0.19270 0.04640 0.21060
C4 C -0.1564(10) 0.1264(7) 0.3100(5)
H10 H -0.12500 0.08590 0.33510
H11 H -0.23260 0.11480 0.30340
H12 H -0.14790 0.18060 0.32600
N4 N 0.0289(6) 0.2452(5) 0.2755(3)
C5 C 0.0805(8) 0.2003(7) 0.3221(4)
H13 H 0.15510 0.21780 0.32710
H14 H 0.07810 0.14190 0.31450
H15 H 0.04230 0.21170 0.35530
C6 C 0.0725(8) 0.3291(6) 0.2699(5)
H16 H 0.09050 0.35130 0.30610
H17 H 0.01870 0.36360 0.25130
H18 H 0.13690 0.32730 0.24850
Ni2 Ni -0.20987(12) 0.35072(9) 0.25129(6)
Br2 Br -0.17935(11) 0.36114(9) 0.34739(5)
N5 N -0.2370(6) 0.3450(4) 0.1016(3)
P2 P -0.2460(2) 0.34812(18) 0.03536(10)
N6 N -0.1526(8) 0.2928(8) 0.0052(4)
C7 C -0.0745(11) 0.3236(14) -0.0309(6)
H19 H -0.00250 0.31100 -0.01610
H20 H -0.08260 0.38260 -0.03450
H21 H -0.08510 0.29820 -0.06680
C8 C -0.1598(15) 0.2017(11) 0.0054(6)
H22 H -0.16150 0.18160 -0.03220
H23 H -0.22520 0.18500 0.02300
H24 H -0.09740 0.17920 0.02550
N7 N -0.2344(7) 0.4451(7) 0.0148(4)
C9 C -0.1594(11) 0.5046(9) 0.0380(5)
H25 H -0.11160 0.52290 0.00980
H26 H -0.11710 0.47980 0.06800
H27 H -0.19910 0.55110 0.05170
C10 C -0.2972(15) 0.4784(14) -0.0328(7)
H28 H -0.34880 0.51820 -0.02020
H29 H -0.33540 0.43420 -0.05180
H30 H -0.24880 0.50470 -0.05770
N8 N -0.3623(7) 0.3110(6) 0.0103(4)
C11 C -0.3813(11) 0.2754(11) -0.0450(5)
H31 H -0.42830 0.22810 -0.04260
H32 H -0.31290 0.25870 -0.05950
H33 H -0.41520 0.31600 -0.06920
C12 C -0.4626(9) 0.3258(10) 0.0371(6)
H34 H -0.50760 0.36240 0.01460
H35 H -0.44730 0.35070 0.07280
H36 H -0.50010 0.27420 0.04180
Ni3 Ni -0.08976(11) 0.35008(10) 0.14129(6)
Br3 Br 0.08499(9) 0.37870(9) 0.11084(6)
N9 N -0.3489(6) 0.3470(4) 0.2052(3)
P3 P -0.46090(18) 0.34958(15) 0.23654(10)
N10 N -0.4924(6) 0.2591(5) 0.2616(4)
C13 C -0.4102(9) 0.2027(6) 0.2854(5)
H37 H -0.40910 0.20660 0.32520
H38 H -0.33980 0.21750 0.27240
H39 H -0.42750 0.14700 0.27430
C14 C -0.6038(9) 0.2328(9) 0.2727(6)
H40 H -0.62990 0.19600 0.24380
H41 H -0.65050 0.28050 0.27370
H42 H -0.60400 0.20480 0.30790
N11 N -0.4500(7) 0.4157(6) 0.2876(3)
C15 C -0.4041(10) 0.4979(6) 0.2843(5)
H43 H -0.46190 0.53810 0.28350
H44 H -0.36380 0.50260 0.25110
H45 H -0.35620 0.50760 0.31620
C16 C -0.4960(13) 0.4023(9) 0.3414(5)
H46 H -0.50740 0.45470 0.35910
H47 H -0.44650 0.36950 0.36420
H48 H -0.56440 0.37380 0.33660
N12 N -0.5677(6) 0.3744(6) 0.1973(4)
C17 C -0.6336(8) 0.4496(8) 0.2069(6)
H49 H -0.60590 0.49480 0.18570
H50 H -0.62920 0.46340 0.24570
H51 H -0.70830 0.43930 0.19550
C18 C -0.6073(8) 0.3244(9) 0.1496(5)
H52 H -0.67820 0.30270 0.15680
H53 H -0.55760 0.27950 0.14400
H54 H -0.61190 0.35850 0.11690
Ni4 Ni -0.28193(11) 0.25697(9) 0.15698(6)
Br4 Br -0.36959(11) 0.13298(8) 0.13343(6)
Br5 Br -0.14400(9) 0.47497(6) 0.19786(5)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Br 1.21
N 0.68
Ni 1.20
P 1.05
|
1100220.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 15:51:45 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177553 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100220.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_1100220
loop_
_publ_author_name
'Bach, Thorsten'
'Schlummer, Bj\"orn'
'Harms, Klaus'
_publ_section_title
;
Intramolecular Iron(II)-catalyzed Nitrogen Transfer Reactions of
Unsaturated Alkoxycarbonyl Azides: A Facile and Stereoselective
Route to 4,5-Disubstituted Oxazolidinones
;
_journal_coden_ASTM CEUJED
_journal_issue 12
_journal_name_full 'Chemistry - A European Journal'
_journal_page_first 2581
_journal_page_last 2594
_journal_paper_doi
10.1002/1521-3765(20010618)7:12<2581::aid-chem25810>3.0.co;2-o
_journal_volume 7
_journal_year 2001
_chemical_formula_moiety 'C11 H12 Cl1 N1 O2'
_chemical_formula_sum 'C11 H12 Cl N O2'
_chemical_melting_point 386.15
_chemical_name_systematic
;
(4RS,5SR,1'RS)-4-(1-Chloro-1-phenylmethyl)-5-methyl-1,3-oxazolidin-2-one
;
_space_group_IT_number 45
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 45
_symmetry_space_group_name_Hall 'I 2 -2c'
_symmetry_space_group_name_H-M 'I b a 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 11.0478(12)
_cell_length_b 28.024(3)
_cell_length_c 7.2693(7)
_cell_volume 2250.601
_diffrn_ambient_temperature 193
_exptl_crystal_colour colorless.
_exptl_crystal_density_diffrn 1.332
_exptl_crystal_description needle
_refine_ls_R_factor_gt 3.22
_refine_ls_wR_factor_gt 3.22
_cod_original_formula_sum 'C11 H12 Cl1 N1 O2'
_cod_database_code 1100220
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 1/2+x,1/2-y,z
4 1/2-x,1/2+y,z
5 1/2+x,1/2+y,1/2+z
6 1/2-x,1/2-y,1/2+z
7 x,-y,1/2+z
8 -x,y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl -0.00248(7) 0.35780(2) 0.07811(13)
O1 O -0.14091(17) 0.53590(6) 0.2044(4)
N1 N -0.1186(2) 0.45437(7) 0.2061(4)
H1 H -0.040(3) 0.4556(11) 0.207(6)
C1 C -0.1792(2) 0.49498(9) 0.1911(4)
O2 O -0.29668(14) 0.48647(6) 0.1546(3)
C2 C -0.3183(2) 0.43569(9) 0.1454(5)
H2 H -0.344(3) 0.4287(11) 0.019(6)
C3 C -0.1917(2) 0.41258(9) 0.1792(5)
H3 H -0.194(3) 0.3891(11) 0.289(6)
C4 C -0.1489(2) 0.38221(9) 0.0202(4)
H4 H -0.142(3) 0.4035(11) -0.101(4)
C5 C -0.2359(2) 0.34238(9) -0.0276(4)
C6 C -0.2967(2) 0.34488(10) -0.1917(5)
H5 H -0.287(2) 0.3688(10) -0.271(4)
C7 C -0.3820(3) 0.30983(15) -0.2353(6)
H6 H -0.414(4) 0.3132(15) -0.347(7)
C8 C -0.4029(3) 0.27263(13) -0.1185(7)
H7 H -0.458(3) 0.2482(12) -0.152(6)
C9 C -0.3409(3) 0.26987(11) 0.0433(7)
H8 H -0.355(3) 0.2452(11) 0.128(5)
C10 C -0.2578(3) 0.30479(9) 0.0890(6)
H9 H -0.214(3) 0.3038(11) 0.206(5)
C11 C -0.4105(4) 0.42295(15) 0.2854(9)
H10 H -0.479(3) 0.4415(12) 0.262(5)
H11 H -0.367(5) 0.4318(17) 0.415(9)
H12 H -0.426(3) 0.3900(15) 0.283(6)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
|
1100221.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 15:51:45 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177553 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100221.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_1100221
loop_
_publ_author_name
'Bach, Thorsten'
'Schlummer, Bj\"orn'
'Harms, Klaus'
_publ_section_title
;
Intramolecular Iron(II)-catalyzed Nitrogen Transfer Reactions of
Unsaturated Alkoxycarbonyl Azides: A Facile and Stereoselective
Route to 4,5-Disubstituted Oxazolidinones
;
_journal_coden_ASTM CEUJED
_journal_issue 12
_journal_name_full 'Chemistry - A European Journal'
_journal_page_first 2581
_journal_page_last 2594
_journal_paper_doi
10.1002/1521-3765(20010618)7:12<2581::aid-chem25810>3.0.co;2-o
_journal_volume 7
_journal_year 2001
_chemical_formula_moiety 'C7 H10 Cl1 N1 O2'
_chemical_formula_sum 'C7 H10 Cl N O2'
_chemical_melting_point 393.15
_chemical_name_systematic
;
(1RS,2SR,6RS)-9-Aza-2-chloro-7-oxabicyclo(4.3.0)nonan-8-one
;
_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 93.864(17)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.3339(8)
_cell_length_b 12.4601(17)
_cell_length_c 11.8203(17)
_cell_volume 783.802
_diffrn_ambient_temperature 193
_exptl_crystal_colour colorless.
_exptl_crystal_density_diffrn 1.488
_exptl_crystal_description 'thin plate'
_refine_ls_R_factor_gt 3.45
_refine_ls_wR_factor_gt 3.45
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_original_formula_sum 'C7 H10 Cl1 N1 O2'
_cod_database_code 1100221
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
Cl1 Cl 0.97787(11) 0.30424(4) 0.84710(5)
O1 O 0.4650(3) -0.02668(11) 0.84579(13)
O2 O 0.7837(3) -0.10449(11) 0.94805(13)
C1 C 0.6983(4) -0.02564(17) 0.89772(18)
N1 N 0.8077(4) 0.07108(14) 0.88409(18)
H1 H 0.920(5) 0.0868(19) 0.931(2)
C2 C 0.6175(4) 0.14935(16) 0.84566(19)
H2 H 0.542(4) 0.1806(16) 0.9136(19)
C3 C 0.7091(4) 0.24039(17) 0.7725(2)
H3 H 0.581(4) 0.2958(18) 0.7671(18)
C4 C 0.7700(4) 0.2083(2) 0.6538(2)
H4 H 0.811(4) 0.272(2) 0.614(2)
H5 H 0.908(4) 0.1584(19) 0.6572(19)
C5 C 0.5406(5) 0.15469(19) 0.5955(2)
H6 H 0.569(4) 0.134(2) 0.516(2)
H7 H 0.390(5) 0.2041(19) 0.596(2)
C6 C 0.4814(5) 0.05147(18) 0.6586(2)
H8 H 0.623(4) 0.0031(18) 0.659(2)
H9 H 0.337(5) 0.0132(18) 0.623(2)
C7 C 0.4305(4) 0.07354(17) 0.7817(2)
H10 H 0.264(4) 0.0934(16) 0.7883(18)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
|
1100222.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 15:51:45 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177553 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100222.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_1100222
loop_
_publ_author_name
'Bach, Thorsten'
'Schlummer, Bj\"orn'
'Harms, Klaus'
_publ_section_title
;
Intramolecular Iron(II)-catalyzed Nitrogen Transfer Reactions of
Unsaturated Alkoxycarbonyl Azides: A Facile and Stereoselective
Route to 4,5-Disubstituted Oxazolidinones
;
_journal_coden_ASTM CEUJED
_journal_issue 12
_journal_name_full 'Chemistry - A European Journal'
_journal_page_first 2581
_journal_page_last 2594
_journal_paper_doi
10.1002/1521-3765(20010618)7:12<2581::aid-chem25810>3.0.co;2-o
_journal_volume 7
_journal_year 2001
_chemical_formula_moiety 'C9 H12 Cl1 N1 O2'
_chemical_formula_sum 'C9 H12 Cl N O2'
_chemical_melting_point 371.15
_chemical_name_systematic
;
(1RS,2RS,8SR)-2-Chloro-9-oxa-11-azabicyclo(6.3.0)undec-5-en-10-one
;
_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
_cell_angle_beta 95.692(4)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.9246(5)
_cell_length_b 6.8908(3)
_cell_length_c 14.1918(10)
_cell_volume 965.770
_diffrn_ambient_temperature 213
_exptl_crystal_colour colorless.
_exptl_crystal_density_diffrn 1.387
_exptl_crystal_description plate
_refine_ls_R_factor_gt 5.99
_refine_ls_wR_factor_gt 5.99
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_original_formula_sum 'C9 H12 Cl1 N1 O2'
_cod_database_code 1100222
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,1/2+z
3 -x,-y,-z
4 -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
Cl1 Cl 0.28075(7) 0.00228(10) 0.52052(5)
O1 O 0.6671(2) 0.3092(3) 0.69116(16)
N1 N 0.4828(2) 0.3045(3) 0.59203(17)
H1 H 0.434(3) 0.341(4) 0.548(2)
O2 O 0.6535(3) 0.5185(4) 0.5704(2)
C1 C 0.4269(4) -0.0961(8) 0.8561(3)
H2 H 0.364(6) -0.138(8) 0.905(4)
C2 C 0.4723(4) 0.0761(8) 0.8775(2)
H3 H 0.438(4) 0.127(6) 0.928(3)
C3 C 0.5665(4) 0.2041(5) 0.8296(2)
H4 H 0.659(5) 0.210(6) 0.864(3)
H5 H 0.536(5) 0.342(7) 0.827(3)
C4 C 0.5835(3) 0.1581(4) 0.7276(2)
H6 H 0.638(3) 0.041(5) 0.723(2)
C5 C 0.4503(3) 0.1618(4) 0.66099(17)
H7 H 0.370(3) 0.206(5) 0.693(2)
C6 C 0.4132(3) -0.0348(4) 0.6169(2)
H8 H 0.495(3) -0.089(5) 0.589(2)
C7 C 0.3598(3) -0.1842(5) 0.6826(3)
H9 H 0.347(4) -0.288(6) 0.650(3)
H10 H 0.269(3) -0.132(5) 0.706(2)
C8 C 0.4517(4) -0.2260(6) 0.7744(3)
H11 H 0.430(4) -0.358(6) 0.788(3)
H12 H 0.548(4) -0.231(5) 0.764(2)
C9 C 0.6029(3) 0.3875(4) 0.6125(2)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
|
1100223.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 15:51:45 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177553 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100223.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_1100223
loop_
_publ_author_name
'Bach, Thorsten'
'Schlummer, Bj\"orn'
'Harms, Klaus'
_publ_section_title
;
Intramolecular Iron(II)-catalyzed Nitrogen Transfer Reactions of
Unsaturated Alkoxycarbonyl Azides: A Facile and Stereoselective
Route to 4,5-Disubstituted Oxazolidinones
;
_journal_coden_ASTM CEUJED
_journal_issue 12
_journal_name_full 'Chemistry - A European Journal'
_journal_page_first 2581
_journal_page_last 2594
_journal_paper_doi
10.1002/1521-3765(20010618)7:12<2581::aid-chem25810>3.0.co;2-o
_journal_volume 7
_journal_year 2001
_chemical_formula_moiety 'C9 H12 Cl1 N1 O2'
_chemical_formula_sum 'C9 H12 Cl N O2'
_chemical_melting_point 381.15
_chemical_name_systematic
;
(1RS,2RS,3RS)-2-Chloro-9-oxa-11-azabicyclo(6.3.0)undec-5-en-10-one
;
_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
_cell_angle_beta 113.363(7)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 11.9678(13)
_cell_length_b 6.2949(3)
_cell_length_c 13.7472(16)
_cell_volume 950.748
_diffrn_ambient_temperature 213
_exptl_crystal_colour colorless.
_exptl_crystal_density_diffrn 1.409
_exptl_crystal_description flat
_refine_ls_R_factor_gt 6.17
_refine_ls_wR_factor_gt 6.17
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_original_formula_sum 'C9 H12 Cl1 N1 O2'
_cod_database_code 1100223
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,1/2+z
3 -x,-y,-z
4 -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
Cl1 Cl 0.23013(9) 0.12682(16) 0.47855(8)
O1 O 0.2486(2) 0.6143(4) 0.7186(2)
N1 N 0.1715(3) 0.5292(6) 0.5490(3)
H1 H 0.118(4) 0.493(7) 0.500(3)
C1 C 0.6158(4) 0.5001(8) 0.6930(3)
H2 H 0.67700 0.54800 0.67160
O2 O 0.0460(2) 0.5703(4) 0.6389(2)
C2 C 0.5668(4) 0.6390(7) 0.7358(3)
H3 H 0.59690 0.77870 0.74580
C3 C 0.4649(4) 0.5858(6) 0.7697(3)
H4 H 0.46730 0.43430 0.78680
H5 H 0.47400 0.66740 0.83310
C4 C 0.3469(3) 0.6388(6) 0.6817(3)
H6 H 0.34980 0.78980 0.66280
C5 C 0.3014(3) 0.5064(6) 0.5773(3)
H7 H 0.32430 0.57900 0.52400
C6 C 0.3425(3) 0.2729(6) 0.5875(3)
H8 H 0.34440 0.21530 0.65520
C7 C 0.4640(3) 0.2242(7) 0.5797(3)
H9 H 0.46450 0.07310 0.56280
H10 H 0.46680 0.30440 0.51960
C8 C 0.5805(3) 0.2717(7) 0.6761(3)
H11 H 0.57090 0.21870 0.73930
H12 H 0.64740 0.19220 0.66910
C9 C 0.1453(4) 0.5695(6) 0.6339(3)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
|
1100224.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 15:51:45 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177553 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100224.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_1100224
loop_
_publ_author_name
'Bach, Thorsten'
'Schlummer, Bj\"orn'
'Harms, Klaus'
_publ_section_title
;
Intramolecular Iron(II)-catalyzed Nitrogen Transfer Reactions of
Unsaturated Alkoxycarbonyl Azides: A Facile and Stereoselective
Route to 4,5-Disubstituted Oxazolidinones
;
_journal_coden_ASTM CEUJED
_journal_issue 12
_journal_name_full 'Chemistry - A European Journal'
_journal_page_first 2581
_journal_page_last 2594
_journal_paper_doi
10.1002/1521-3765(20010618)7:12<2581::aid-chem25810>3.0.co;2-o
_journal_volume 7
_journal_year 2001
_chemical_formula_moiety 'C11 H19 N1 O3'
_chemical_formula_sum 'C11 H19 N O3'
_chemical_name_systematic
;
4-(4-n-Butyltetrahydro-3-furyl)-1,3-oxazolidin-2-one
;
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 96.654(10)
_cell_angle_beta 95.454(10)
_cell_angle_gamma 109.173(10)
_cell_formula_units_Z 2
_cell_length_a 5.6138(10)
_cell_length_b 7.0575(10)
_cell_length_c 15.9015(10)
_cell_volume 585.075
_diffrn_ambient_temperature 213
_exptl_crystal_colour colorless.
_exptl_crystal_density_diffrn 1.211
_exptl_crystal_description prism
_refine_ls_R_factor_gt 6.88
_refine_ls_wR_factor_gt 6.88
_cod_original_formula_sum 'C11 H19 N1 O3'
_cod_database_code 1100224
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.2101(5) 0.8416(4) 0.49000(15)
O2 O 0.4378(5) 0.6721(4) 0.42798(16)
C1 C 0.3354(6) 0.7074(5) 0.4891(3)
N1 N 0.3246(6) 0.6304(5) 0.5609(2)
H1 H 0.389(7) 0.538(6) 0.568(2)
C2 C 0.1861(7) 0.7066(6) 0.6207(2)
H2 H 0.03110 0.59450 0.62750
C3 C 0.1089(7) 0.8559(6) 0.5701(2)
H3 H -0.07690 0.81790 0.55980
H4 H 0.18170 0.99460 0.60160
O3 O 0.7806(6) 0.8714(7) 0.7231(2)
C4 C 0.5994(7) 0.9629(6) 0.7038(3)
H5 H 0.60730 1.00140 0.64660
H6 H 0.62960 1.08480 0.74550
C5 C 0.3387(7) 0.8033(6) 0.7077(2)
H7 H 0.23910 0.87010 0.74060
C6 C 0.4095(10) 0.6571(8) 0.7607(3)
H8? H 0.36200 0.71270 0.81400
H9 H 0.35640 0.54610 0.71120
C7 C 0.707(4) 0.765(4) 0.7899(13)
H10 H 0.74230 0.85640 0.84430
H11 H 0.79200 0.66490 0.79540
C8? C 0.660(4) 0.689(3) 0.7581(10)
H12? H 0.67830 0.57200 0.72290
H13? H 0.74610 0.70020 0.81610
C9 C 0.2670(18) 0.5360(18) 0.8114(8)
H14 H 0.10480 0.45360 0.77620
H15 H 0.22800 0.62530 0.85580
C10? C 0.210(2) 0.4508(19) 0.754(1)
H16? H 0.19810 0.37500 0.69710
H17? H 0.04550 0.46770 0.75870
C11 C 0.367(3) 0.390(2) 0.8568(9)
H18 H 0.38710 0.28600 0.81470
H19 H 0.53220 0.46510 0.89150
C12? C 0.258(3) 0.326(3) 0.8203(10)
H20? H 0.19260 0.18680 0.78930
H21? H 0.44410 0.36270 0.82870
C13 C 0.1891(17) 0.3020(16) 0.9082(7)
H22 H 0.12620 0.41110 0.92810
H23 H 0.04860 0.20430 0.86740
H24? H 0.00340 0.24820 0.90550
H25? H 0.25350 0.43420 0.94530
C14 C 0.1926(17) 0.2207(16) 0.9660(7)
H26 H 0.36450 0.22330 0.98290
H27 H 0.07860 0.08090 0.95120
H28 H 0.13790 0.28870 1.01300
C15? C 0.322(3) 0.136(2) 0.9496(11)
H29? H 0.26760 0.11220 1.00470
H30? H 0.50610 0.19530 0.95640
H31? H 0.26590 0.00860 0.91070
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
|
1100225.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 15:51:45 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177553 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100225.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_1100225
loop_
_publ_author_name
'Bach, Thorsten'
'Schlummer, Bj\"orn'
'Harms, Klaus'
_publ_section_title
;
Intramolecular Iron(II)-catalyzed Nitrogen Transfer Reactions of
Unsaturated Alkoxycarbonyl Azides: A Facile and Stereoselective
Route to 4,5-Disubstituted Oxazolidinones
;
_journal_coden_ASTM CEUJED
_journal_issue 12
_journal_name_full 'Chemistry - A European Journal'
_journal_page_first 2581
_journal_page_last 2594
_journal_paper_doi
10.1002/1521-3765(20010618)7:12<2581::aid-chem25810>3.0.co;2-o
_journal_volume 7
_journal_year 2001
_chemical_formula_moiety 'C13 H14 Cl1 N1 O2'
_chemical_formula_sum 'C13 H14 Cl N O2'
_chemical_melting_point 397.15
_chemical_name_systematic
;
(Z)-4-(1-Chloro-1-phenylmethylidene)-5-propyl-1,3-oxazolidin-2-one
;
_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
_cell_angle_beta 99.398(9)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.9144(6)
_cell_length_b 9.352(3)
_cell_length_c 19.9486(11)
_cell_volume 1272.632
_diffrn_ambient_temperature 213
_exptl_crystal_colour colorless.
_exptl_crystal_density_diffrn 1.314
_exptl_crystal_description prism
_refine_ls_R_factor_gt 5.93
_refine_ls_wR_factor_gt 5.93
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_original_formula_sum 'C13 H14 Cl1 N1 O2'
_cod_database_code 1100225
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,1/2+z
3 -x,-y,-z
4 -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
Cl1 Cl 0.61803(11) 0.97849(13) 0.20340(4)
C1 C 0.3854(4) 0.9026(4) 0.19006(15)
C2 C 0.2931(4) 0.8909(4) 0.12640(15)
C3 C 0.0960(5) 0.8249(5) 0.09838(16)
H1 H -0.001(5) 0.884(4) 0.1118(14)
C4 C 0.0768(6) 0.6682(5) 0.1131(2)
H2 H 0.082(6) 0.654(5) 0.155(2)
H3 H 0.204(6) 0.626(5) 0.0933(18)
C5 C -0.1085(6) 0.5969(6) 0.0750(2)
H4 H -0.10490 0.60210 0.02610
H5 H -0.10650 0.49560 0.08760
C6 C -0.2896(7) 0.6583(9) 0.0874(4)
H6 H -0.29180 0.65940 0.13590
H7 H -0.39850 0.60170 0.06480
H8 H -0.30090 0.75540 0.07010
C7 C 0.3088(5) 0.8617(4) 0.25254(15)
C8 C 0.4245(6) 0.7844(5) 0.30430(17)
H9 H 0.544(5) 0.754(4) 0.2983(15)
C9 C 0.3493(7) 0.7487(5) 0.36189(19)
H10 H 0.418(7) 0.703(6) 0.392(2)
C10 C 0.1660(7) 0.7876(6) 0.36998(19)
H11 H 0.111(5) 0.766(5) 0.4069(17)
C11 C 0.0488(6) 0.8645(5) 0.31976(18)
H12 H -0.078(5) 0.893(4) 0.3294(16)
C12 C 0.1201(5) 0.9013(5) 0.26171(17)
H13 H 0.044(5) 0.954(4) 0.2275(17)
N1 N 0.3677(4) 0.9368(4) 0.06943(13)
H14 H 0.457(5) 0.968(4) 0.0681(15)
O1 O 0.2725(3) 0.9329(3) -0.04672(11)
C13 C 0.2463(4) 0.9083(5) 0.01057(16)
O2 O 0.0852(3) 0.8443(3) 0.02486(10)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
|
1100226.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 15:51:45 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177553 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100226.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_1100226
loop_
_publ_author_name
'Bach, Thorsten'
'Schlummer, Bj\"orn'
'Harms, Klaus'
_publ_section_title
;
Intramolecular Iron(II)-catalyzed Nitrogen Transfer Reactions of
Unsaturated Alkoxycarbonyl Azides: A Facile and Stereoselective
Route to 4,5-Disubstituted Oxazolidinones
;
_journal_coden_ASTM CEUJED
_journal_issue 12
_journal_name_full 'Chemistry - A European Journal'
_journal_page_first 2581
_journal_page_last 2594
_journal_paper_doi
10.1002/1521-3765(20010618)7:12<2581::aid-chem25810>3.0.co;2-o
_journal_volume 7
_journal_year 2001
_chemical_formula_moiety 'C16 H27 N1 O3'
_chemical_formula_sum 'C16 H27 N O3'
_chemical_melting_point 453.15
_chemical_name_systematic
;
(Z)-5-Cyclohexyl-4-(1-(2,2-dimethylpropylidene))-5-ethoxy-1,3-oxazolidin-2-one
;
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 91.805(6)
_cell_angle_beta 104.889(7)
_cell_angle_gamma 109.986(6)
_cell_formula_units_Z 2
_cell_length_a 9.3539(8)
_cell_length_b 9.4338(6)
_cell_length_c 10.2406(5)
_cell_volume 813.611
_diffrn_ambient_temperature 213
_exptl_crystal_colour colorless.
_exptl_crystal_density_diffrn 1.149
_exptl_crystal_description prism
_refine_ls_R_factor_gt 5.71
_refine_ls_wR_factor_gt 5.71
_cod_original_formula_sum 'C16 H27 N1 O3'
_cod_database_code 1100226
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.34237(19) 0.83852(19) 0.86680(16)
H1 H 0.339(3) 0.898(3) 0.933(2)
O1 O 0.61471(16) 0.94440(16) 0.90865(14)
C1 C 0.4842(2) 0.8551(2) 0.84484(18)
O2 O 0.46223(15) 0.75550(15) 0.73826(13)
C2 C 0.2930(2) 0.6632(2) 0.68140(17)
C3 C 0.2160(2) 0.7254(2) 0.77281(17)
C4 C 0.0620(2) 0.6765(2) 0.76104(19)
H2 H -0.003(2) 0.597(2) 0.687(2)
C5 C -0.0237(2) 0.7321(2) 0.84691(19)
C6 C 0.0490(3) 0.7345(3) 0.9995(2)
H3 H 0.046(4) 0.632(4) 1.023(3)
H4 H -0.007(3) 0.772(3) 1.054(3)
H5 H 0.160(4) 0.808(4) 1.037(3)
C7 C -0.0116(5) 0.8948(4) 0.8208(3)
H6 H -0.081(4) 0.874(4) 0.725(4)
H7 H 0.120(6) 0.985(5) 0.857(5)
H8 H -0.076(4) 0.931(4) 0.864(4)
C8 C -0.1956(3) 0.6241(5) 0.8094(3)
H9 H -0.243(4) 0.633(4) 0.712(4)
H10 H -0.252(3) 0.667(3) 0.861(3)
H11 H -0.205(5) 0.518(5) 0.812(4)
O3 O 0.24494(17) 0.68277(16) 0.54449(12)
C9 C 0.2595(4) 0.8352(3) 0.5169(2)
H12 H 0.373(4) 0.915(3) 0.569(3)
H13 H 0.185(4) 0.863(4) 0.550(4)
C10 C 0.2317(4) 0.8358(4) 0.3669(3)
H14 H 0.240(4) 0.941(4) 0.346(3)
H15 H 0.122(5) 0.764(5) 0.312(4)
H16 H 0.317(5) 0.810(5) 0.335(4)
C11 C 0.2704(2) 0.4961(2) 0.68637(18)
H17 H 0.157(3) 0.440(3) 0.644(2)
C12 C 0.3580(3) 0.4439(2) 0.5984(2)
H18 H 0.323(3) 0.462(3) 0.507(3)
H19 H 0.479(3) 0.510(3) 0.637(2)
C13 C 0.3339(4) 0.2761(3) 0.6017(3)
H20 H 0.218(4) 0.209(3) 0.555(3)
H21 H 0.390(3) 0.242(3) 0.547(3)
C14 C 0.3848(4) 0.2420(3) 0.7469(3)
H22 H 0.503(3) 0.301(3) 0.794(3)
H23 H 0.359(3) 0.129(3) 0.746(3)
C15 C 0.2960(3) 0.2925(3) 0.8333(3)
H24 H 0.330(3) 0.274(3) 0.929(3)
H25 H 0.176(3) 0.225(3) 0.793(3)
C16 C 0.3215(3) 0.4606(2) 0.8316(2)
H26 H 0.439(4) 0.524(3) 0.872(3)
H27 H 0.259(3) 0.490(3) 0.887(3)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
|
1100227.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 16:02:24 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177555 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100227.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_1100227
loop_
_publ_author_name
'Bach, Thorsten'
'Bergmann, Hermann'
'Brummerhop, Harm'
'Lewis, Warren'
'Harms, Klaus'
_publ_section_title
;
The [2+2]-Photocycloaddition of Aromatic Aldehydes and Ketones to
3,4-Dihydro-2-pyridones: Regioselectivity, Diastereoselectivity,
and Reductive Ring Opening of the Product Oxetanes
;
_journal_coden_ASTM CEUJED
_journal_issue 20
_journal_name_full 'Chemistry - A European Journal'
_journal_page_first 4512
_journal_page_last 4521
_journal_paper_doi
10.1002/1521-3765(20011015)7:20<4512::aid-chem4512>3.0.co;2-h
_journal_volume 7
_journal_year 2001
_chemical_formula_moiety 'C19 H23 N1 O4'
_chemical_formula_sum 'C19 H23 N O4'
_chemical_melting_point 322.15
_chemical_name_systematic
;
(1RS,5SR,7SR)-3-Aza-2-oxo-1,5,7-trimethylbicyclo[3.3.1]-7-nonanoic acid 3-form
ylphenyl ester
;
_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
_cell_angle_beta 110.375(9)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 11.8180(15)
_cell_length_b 9.9465(10)
_cell_length_c 16.0820(19)
_cell_volume 1772.128
_diffrn_ambient_temperature 203
_exptl_crystal_colour colorless.
_exptl_crystal_density_diffrn 1.235
_exptl_crystal_description block
_refine_ls_R_factor_gt 5.76
_refine_ls_wR_factor_gt 5.76
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_original_formula_sum 'C19 H23 N1 O4'
_cod_database_code 1100227
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,1/2+z
3 -x,-y,-z
4 -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
C1 C 0.2504(2) 0.2846(2) 1.01253(14)
O1 O 0.15990(14) 0.47898(17) 1.05434(11)
C2 C 0.1445(2) 0.3763(2) 1.00806(14)
N1 N 0.03579(19) 0.3446(2) 0.95096(13)
H1 H -0.024(3) 0.393(3) 0.9501(17)
C3 C -0.0001(2) 0.2207(3) 0.90003(17)
H2 H -0.057(2) 0.246(2) 0.8424(16)
H3 H -0.047(2) 0.157(2) 0.9312(15)
C4 C 0.1063(2) 0.1387(2) 0.89565(15)
C5 C 0.1590(2) 0.1939(2) 0.82756(15)
H4 H 0.219(2) 0.129(3) 0.8256(15)
H5 H 0.096(3) 0.195(3) 0.767(2)
C6 C 0.2244(2) 0.3296(2) 0.84775(14)
C7 C 0.3076(2) 0.3348(3) 0.94514(15)
H6 H 0.378(2) 0.272(2) 0.9496(15)
H7 H 0.341(2) 0.423(2) 0.9608(15)
C8 C 0.2047(2) 0.1419(3) 0.98756(16)
H8 H 0.169(2) 0.107(3) 1.0319(17)
H9 H 0.277(2) 0.081(3) 0.9895(17)
C9 C 0.3464(2) 0.2900(3) 1.10556(17)
H10 H 0.374(3) 0.382(3) 1.1190(19)
H11 H 0.420(3) 0.235(3) 1.1074(18)
H12 H 0.312(3) 0.255(3) 1.151(2)
C10 C 0.0617(3) -0.0050(3) 0.8691(2)
H13 H 0.031(3) -0.045(3) 0.914(2)
H14 H -0.001(3) -0.001(3) 0.809(2)
H15 H 0.129(3) -0.065(3) 0.865(2)
C11 C 0.3003(3) 0.3460(3) 0.78707(19)
H16 H 0.358(3) 0.272(3) 0.7971(17)
H17 H 0.345(3) 0.432(3) 0.8008(19)
H18 H 0.244(3) 0.348(3) 0.724(2)
O2 O 0.17088(16) 0.56172(17) 0.85735(12)
C12 C 0.1434(2) 0.4534(2) 0.82504(14)
O3 O 0.03919(14) 0.43128(16) 0.75552(10)
C13 C -0.0312(2) 0.5446(2) 0.71796(15)
C14 C -0.0838(3) 0.6206(3) 0.7668(2)
H19 H -0.068(3) 0.602(3) 0.833(2)
C15 C -0.1533(3) 0.7304(3) 0.7272(2)
H20 H -0.190(3) 0.785(4) 0.761(2)
C16 C -0.1717(2) 0.7616(3) 0.6396(2)
H21 H -0.216(3) 0.843(3) 0.6150(19)
C17 C -0.1209(2) 0.6821(3) 0.59097(17)
C18 C -0.0476(2) 0.5732(2) 0.63129(16)
H22 H -0.011(2) 0.518(3) 0.5973(17)
C19 C -0.1445(2) 0.7139(3) 0.4966(2)
H23 H -0.204(2) 0.799(3) 0.4762(17)
O4 O -0.1061(2) 0.6513(2) 0.44895(14)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
|
1100228.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 16:02:24 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177555 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100228.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_1100228
loop_
_publ_author_name
'Bach, Thorsten'
'Bergmann, Hermann'
'Brummerhop, Harm'
'Lewis, Warren'
'Harms, Klaus'
_publ_section_title
;
The [2+2]-Photocycloaddition of Aromatic Aldehydes and Ketones to
3,4-Dihydro-2-pyridones: Regioselectivity, Diastereoselectivity,
and Reductive Ring Opening of the Product Oxetanes
;
_journal_coden_ASTM CEUJED
_journal_issue 20
_journal_name_full 'Chemistry - A European Journal'
_journal_page_first 4512
_journal_page_last 4521
_journal_paper_doi
10.1002/1521-3765(20011015)7:20<4512::aid-chem4512>3.0.co;2-h
_journal_volume 7
_journal_year 2001
_chemical_formula_moiety 'C19 H19 N1 O2'
_chemical_formula_sum 'C19 H19 N O2'
_chemical_melting_point 465.15
_chemical_name_systematic
;
(1RS,5RS,6SR)-4-methyl-8,8-diphenyl-7-oxa-2-azabicyclo[4.2.0]octan-3-one
;
_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
_cell_angle_beta 113.252(15)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 13.857(2)
_cell_length_b 7.9815(8)
_cell_length_c 15.117(2)
_cell_volume 1536.136
_diffrn_ambient_temperature 193
_exptl_crystal_colour colorless.
_exptl_crystal_density_diffrn 1.268
_exptl_crystal_description prism
_refine_ls_R_factor_gt 3.64
_refine_ls_wR_factor_gt 3.64
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_original_formula_sum 'C19 H19 N1 O2'
_cod_database_code 1100228
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,1/2+z
3 -x,-y,-z
4 -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
N1 N 0.17920(18) 0.3119(3) 0.80749(15)
O1 O 0.24798(14) 0.4899(2) 0.73157(11)
C1 C 0.1986(2) 0.4671(4) 0.78332(17)
C2 C 0.1565(2) 0.6119(4) 0.8223(2)
H1 H 0.143(2) 0.711(4) 0.7765(19)
H2 H 0.2103(18) 0.646(3) 0.8861(17)
C3 C 0.0528(2) 0.5703(4) 0.8312(2)
H3 H 0.0326(18) 0.664(4) 0.8643(16)
C4 C 0.0678(2) 0.4162(4) 0.89234(18)
H4 H 0.0013(18) 0.375(3) 0.8929(15)
O2 O 0.14741(13) 0.4376(2) 0.99043(11)
C5 C 0.1996(2) 0.2813(4) 0.98340(16)
C6 C 0.1304(2) 0.2717(4) 0.87327(18)
H5 H 0.0956(16) 0.162(3) 0.8555(14)
C7 C -0.0373(3) 0.5428(5) 0.7333(2)
H6 H -0.048(2) 0.659(4) 0.693(2)
H7 H -0.101(2) 0.510(4) 0.7439(18)
H8 H -0.018(2) 0.432(5) 0.701(2)
C8 C 0.1780(2) 0.1436(4) 1.04254(17)
C9 C 0.1593(2) 0.1862(4) 1.1232(2)
H9 H 0.1605(19) 0.307(4) 1.1389(17)
C10 C 0.1449(3) 0.0636(5) 1.1812(2)
H10 H 0.133(2) 0.094(5) 1.235(2)
C11 C 0.1494(2) -0.1022(5) 1.1601(2)
H11 H 0.141(2) -0.188(4) 1.2001(18)
C12 C 0.1665(3) -0.1463(5) 1.0790(2)
H12 H 0.1727(19) -0.252(4) 1.0671(17)
C13 C 0.1812(2) -0.0231(4) 1.0203(2)
H13 H 0.195(2) -0.049(4) 0.9640(17)
C14 C 0.31749(19) 0.3066(4) 1.01567(16)
C15 C 0.3678(2) 0.4300(4) 1.08341(18)
H14 H 0.3227(16) 0.503(3) 1.1064(15)
C16 C 0.4757(2) 0.4454(5) 1.1190(2)
H15 H 0.503(2) 0.536(4) 1.1642(18)
C17 C 0.5334(3) 0.3434(5) 1.0863(2)
H16 H 0.607(2) 0.346(4) 1.1117(19)
C18 C 0.4849(2) 0.2221(5) 1.0183(2)
H17 H 0.525(2) 0.158(4) 0.9953(19)
C19 C 0.3766(2) 0.2012(4) 0.98378(19)
H18 H 0.3354(18) 0.111(3) 0.9360(16)
H19 H 0.207(2) 0.231(4) 0.786(2)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
|
1100229.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 16:03:30 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177556 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100229.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_1100229
loop_
_publ_author_name
'Bach, Thorsten'
'Bergmann, Hermann'
'Brummerhop, Harm'
'Lewis, Warren'
'Harms, Klaus'
_publ_section_title
;
The [2+2]-Photocycloaddition of Aromatic Aldehydes and Ketones to
3,4-Dihydro-2-pyridones: Regioselectivity, Diastereoselectivity,
and Reductive Ring Opening of the Product Oxetanes
;
_journal_coden_ASTM CEUJED
_journal_issue 20
_journal_name_full 'Chemistry - A European Journal'
_journal_page_first 4512
_journal_page_last 4521
_journal_paper_doi
10.1002/1521-3765(20011015)7:20<4512::aid-chem4512>3.0.co;2-h
_journal_volume 7
_journal_year 2001
_chemical_formula_moiety 'C18 H17 N1 O2,C1 H1 Cl3'
_chemical_formula_sum 'C19 H18 Cl3 N O2'
_chemical_melting_point 443.15
_chemical_name_systematic
;
(1RS,6SR)-8,8-diphenyl-7-oxa-2-azabicyclo[4.2.0]octan-3-one chloroform solvate
;
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 89.963(16)
_cell_angle_beta 80.265(16)
_cell_angle_gamma 76.440(17)
_cell_formula_units_Z 4
_cell_length_a 7.6990(11)
_cell_length_b 13.7214(19)
_cell_length_c 18.8308(14)
_cell_volume 1904.427
_diffrn_ambient_temperature 193
_exptl_crystal_colour colorless.
_exptl_crystal_density_diffrn 1.391
_exptl_crystal_description prism
_refine_ls_R_factor_gt 5.79
_refine_ls_wR_factor_gt 5.79
_cod_original_formula_sum 'C19 H18 Cl3 N1 O2'
_cod_database_code 1100229
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.9005(10) 0.1317(5) -0.0097(4)
H1 H 0.986(9) 0.075(5) -0.033(3)
O1 O 0.8227(7) 0.0387(3) 0.0846(2)
C1 C 0.8195(8) 0.1228(5) 0.0593(3)
C2 C 0.7231(13) 0.2189(6) 0.1011(5)
H2 H 0.80580 0.23850 0.13030
H3 H 0.61700 0.20730 0.13470
C3 C 0.6591(10) 0.3045(6) 0.0539(4)
H4 H 0.60960 0.36700 0.08420
H5 H 0.56030 0.29050 0.03110
C4 C 0.8121(9) 0.3194(5) -0.0043(4)
H6 H 0.76470 0.36290 -0.04280
O2 O 0.9527(6) 0.3550(3) 0.0232(3)
C5 C 1.0897(9) 0.2629(5) -0.0057(4)
C6 C 0.9439(9) 0.2245(5) -0.0360(4)
H7 H 0.96550 0.22390 -0.08990
C7 C 1.1730(9) 0.2064(5) 0.0538(3)
C8 C 1.1638(9) 0.2536(6) 0.1190(4)
H8 H 1.10170 0.32230 0.12690
C9 C 1.2448(11) 0.2021(8) 0.1748(4)
H9 H 1.24100 0.23620 0.21920
C10 C 1.3285(12) 0.1028(7) 0.1637(4)
H10 H 1.37880 0.06670 0.20150
C11 C 1.3413(11) 0.0536(6) 0.0980(4)
H11 H 1.40360 -0.01500 0.09030
C12 C 1.2626(10) 0.1051(5) 0.0435(4)
H12 H 1.26990 0.07110 -0.00130
C13 C 1.2388(9) 0.2852(5) -0.0635(4)
C14 C 1.3350(11) 0.2121(6) -0.1139(4)
H13 H 1.30330 0.14930 -0.11490
C15 C 1.4789(10) 0.2294(6) -0.1636(4)
H14 H 1.54780 0.17720 -0.19720
C16 C 1.523(1) 0.3213(6) -0.1648(4)
H15 H 1.62150 0.33230 -0.19910
C17 C 1.4234(11) 0.3970(6) -0.1160(4)
H16 H 1.45140 0.46090 -0.11780
C18 C 1.2804(11) 0.3805(6) -0.0636(4)
H17 H 1.21360 0.43200 -0.02910
N2 N 1.5839(9) 0.4836(5) 0.4058(3)
H18 H 1.493(13) 0.534(7) 0.450(5)
O3 O 1.6951(7) 0.3856(4) 0.4924(2)
C19 C 1.6891(9) 0.3987(5) 0.4277(4)
C20 C 1.7993(10) 0.3227(6) 0.3693(4)
H19 H 1.91260 0.28720 0.38540
H20 H 1.72960 0.27240 0.36230
C21 C 1.8473(9) 0.3691(6) 0.2981(4)
H21 H 1.93620 0.40940 0.30270
H22 H 1.90570 0.31490 0.26100
C22 C 1.6852(10) 0.4348(6) 0.2735(4)
H23 H 1.72210 0.47790 0.23360
O4 O 1.5570(6) 0.3803(3) 0.2545(2)
C23 C 1.4105(9) 0.4334(5) 0.3105(3)
C24 C 1.5421(9) 0.4967(5) 0.3334(3)
H24 H 1.50560 0.56900 0.32190
C25 C 1.3416(10) 0.3629(6) 0.3632(4)
C26 C 1.2417(11) 0.3945(7) 0.4295(4)
H25 H 1.21540 0.46340 0.44420
C27 C 1.1782(14) 0.3270(9) 0.4756(5)
H26 H 1.10680 0.35030 0.52130
C28 C 1.2169(12) 0.2269(8) 0.4562(6)
H27 H 1.17230 0.18150 0.48840
C29 C 1.3194(12) 0.1926(6) 0.3908(5)
H28 H 1.34730 0.12320 0.37730
C30 C 1.3833(10) 0.2603(6) 0.3435(4)
H29 H 1.45520 0.23670 0.29800
C31 C 1.2588(9) 0.4992(5) 0.2783(3)
C32 C 1.1446(12) 0.5815(7) 0.3173(4)
H30 H 1.16390 0.59840 0.36370
C33 C 1.0001(10) 0.6401(6) 0.2884(4)
H31 H 0.92130 0.69630 0.31560
C34 C 0.9717(10) 0.6167(6) 0.2210(4)
H32 H 0.87340 0.65650 0.20170
C35 C 1.0863(11) 0.5355(6) 0.1817(4)
H33 H 1.06760 0.51990 0.13480
C36 C 1.2290(13) 0.4760(7) 0.2095(4)
H34 H 1.30650 0.41950 0.18200
C37 C 0.8566(16) -0.0080(7) 0.2412(5)
H35 H 0.81240 0.02120 0.19700
Cl1 Cl 1.0505(4) -0.10416(19) 0.21450(14)
Cl2 Cl 0.9007(6) 0.0860(2) 0.2904(2)
Cl3 Cl 0.6875(5) -0.0579(3) 0.2913(2)
C38 C 1.293(2) -0.1769(9) 0.4434(6)
H36 H 1.25920 -0.23050 0.47500
Cl4 Cl 1.1301(9) -0.1362(5) 0.3936(3)
Cl5 Cl 1.3185(9) -0.0836(4) 0.4961(3)
Cl6 Cl 1.4921(8) -0.2293(3) 0.3831(3)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
|
1100230.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 13:46:45 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176963 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100230.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_1100230
loop_
_publ_author_name
'Gr\"ob, Thorsten'
'Neum\"uller, Bernhard'
'Harms, Klaus'
'Schmock, Fritjof'
'Greiner, Andreas'
'Dehnicke, Kurt'
_publ_section_title
;
Die Kristallstrukturen vontrans-[NiBr~2~(Pyridin)~4~] und
[Ni(HNPEt~3~)~4~]I~2~
;
_journal_coden_ASTM ZAACAB
_journal_issue 8
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 1928
_journal_page_last 1931
_journal_paper_doi
10.1002/1521-3749(200108)627:8<1928::AID-ZAAC1928>3.0.CO;2-V
_journal_volume 627
_journal_year 2001
_chemical_formula_moiety
;
C20 H20 Br2 N4 Ni1
;
_chemical_formula_sum 'C20 H20 Br2 N4 Ni'
_chemical_name_systematic
;
Dibromo-tetrapyridine-nickel(ii)
;
_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 4
_cell_length_a 15.929(2)
_cell_length_b 9.438(1)
_cell_length_c 14.130(2)
_cell_volume 2124.275
_diffrn_ambient_temperature 293
_exptl_crystal_colour 'pale green.'
_exptl_crystal_density_diffrn 1.673
_exptl_crystal_description blocks
_refine_ls_R_factor_gt 4.92
_refine_ls_wR_factor_gt 4.92
_cod_original_formula_sum 'C20 H20 Br2 N4 Ni1'
_cod_database_code 1100230
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2+x,1/2-y,z
4 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
Ni1 Ni 0.73762(7) 1.09014(13) 0.84310
Br1 Br 0.85134(7) 1.25388(13) 0.91819(12)
Br2 Br 0.62489(6) 0.91635(12) 0.77465(10)
N1 N 0.8080(5) 1.0850(9) 0.7123(5)
C1 C 0.8466(7) 1.1997(12) 0.6806(7)
H1 H 0.84130 1.28410 0.71420
C2 C 0.8949(7) 1.1978(13) 0.5987(8)
H2 H 0.92260 1.27890 0.57810
C3 C 0.9007(7) 1.0740(14) 0.5491(7)
H3 H 0.93230 1.07010 0.49390
C4 C 0.8597(8) 0.9555(13) 0.5811(7)
H4 H 0.86400 0.87000 0.54870
C5 C 0.8117(7) 0.9658(12) 0.6627(7)
H5 H 0.78150 0.88730 0.68320
N2 N 0.6713(5) 1.2678(9) 0.7857(6)
C6 C 0.6694(7) 1.3923(12) 0.8283(7)
H6 H 0.69140 1.39910 0.88910
C7 C 0.6368(7) 1.5122(14) 0.7875(9)
H7 H 0.63600 1.59690 0.82110
C8 C 0.6055(8) 1.5072(15) 0.6978(9)
H8 H 0.58480 1.58780 0.66810
C9 C 0.6060(8) 1.3784(15) 0.6534(8)
H9 H 0.58410 1.36940 0.59270
C10 C 0.6390(6) 1.2621(12) 0.6990(7)
H10 H 0.63870 1.17550 0.66760
N3 N 0.6690(5) 1.0945(9) 0.9709(5)
C11 C 0.5827(6) 1.1092(11) 0.9726(7)
H11 H 0.55430 1.12050 0.91560
C12 C 0.5373(7) 1.1078(12) 1.0550(7)
H12 H 0.47930 1.11830 1.05370
C13 C 0.5786(7) 1.0908(15) 1.1395(7)
H13 H 0.54840 1.08720 1.19580
C14 C 0.6645(7) 1.0789(13) 1.1406(7)
H14 H 0.69340 1.07000 1.19750
C15 C 0.7075(6) 1.0807(11) 1.0548(6)
H15 H 0.76570 1.07180 1.05580
N4 N 0.8102(6) 0.9109(8) 0.8890(5)
C16 C 0.8913(6) 0.8998(12) 0.8669(6)
H16 H 0.91900 0.97870 0.84300
C17 C 0.9359(7) 0.7735(14) 0.8785(7)
H17 H 0.99210 0.76720 0.86110
C18 C 0.8951(7) 0.6603(12) 0.9159(9)
H18 H 0.92350 0.57490 0.92360
C19 C 0.8119(8) 0.6704(12) 0.9427(8)
H19 H 0.78400 0.59390 0.96960
C20 C 0.7722(7) 0.7972(11) 0.9281(7)
H20 H 0.71620 0.80540 0.94600
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Br 1.21
N 0.68
Ni 1.50
|
1100231.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-06 19:52:44 +0200 (Sun, 06 Mar 2016) $
#$Revision: 177960 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100231.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_1100231
loop_
_publ_author_name
'Uhl, Werner'
'Melle, Sandra'
'Geiseler, Gertraud'
'Harms, Klaus'
_publ_section_title
;
In~3~I~2~[C(SiMe~3~)~3~]~3~: Synthesis of a Diiodotrialkyltriindane(5)
Containing Two In--In Single Bonds
;
_journal_coden_ASTM ORGND7
_journal_issue 15
_journal_name_full Organometallics
_journal_page_first 3355
_journal_page_last 3357
_journal_paper_doi 10.1021/om0102302
_journal_volume 20
_journal_year 2001
_chemical_formula_moiety 'C30 H81 I2 In3 Si9,C7 H8'
_chemical_formula_sum 'C37 H89 I2 In3 Si9'
_chemical_name_systematic
;
bis(\m~2~-Iodo)-tris(tris(trimethylsilyl)methyl)-tri-indium toluene solvate
;
_space_group_IT_number 4
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall 'P 2yb'
_symmetry_space_group_name_H-M 'P 1 21 1'
_cell_angle_alpha 90
_cell_angle_beta 102.491(5)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 9.1269(5)
_cell_length_b 24.8574(10)
_cell_length_c 13.5416(8)
_cell_volume 2999.477
_diffrn_ambient_temperature ?
_exptl_crystal_colour yellow
_exptl_crystal_density_diffrn 1.534
_exptl_crystal_description plates
_refine_ls_R_factor_gt 2.38
_refine_ls_wR_factor_gt 2.38
_cod_original_sg_symbol_H-M 'P 21'
_cod_database_code 1100231
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
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
In1 In 0.30475(3) 0.21073(1) 0.21076(2)
C1 C 0.2164(5) 0.28418(16) 0.1254(3)
Si1 Si 0.31124(14) 0.34775(5) 0.18418(10)
C2 C 0.5024(6) 0.3589(2) 0.1568(5)
H1 H 0.49440 0.35990 0.08490
H2 H 0.56790 0.33010 0.18550
H3 H 0.54240 0.39240 0.18590
C3 C 0.3382(6) 0.3502(2) 0.3248(4)
H4 H 0.40170 0.32100 0.35420
H5 H 0.24270 0.34710 0.34310
H6 H 0.38420 0.38370 0.34940
C4 C 0.2005(7) 0.40959(19) 0.1342(5)
H7 H 0.25200 0.44100 0.16520
H8 H 0.10290 0.40770 0.14970
H9 H 0.19020 0.41150 0.06220
Si2 Si 0.00766(12) 0.28337(5) 0.12276(10)
C5 C -0.0699(5) 0.2130(2) 0.1191(4)
H10 H -0.02880 0.19510 0.18190
H11 H -0.04320 0.19340 0.06450
H12 H -0.17720 0.21450 0.10920
C6 C -0.1046(5) 0.3194(2) 0.0092(4)
H13 H -0.20930 0.31720 0.01000
H14 H -0.08730 0.30280 -0.05130
H15 H -0.07440 0.35640 0.01100
C7 C -0.0411(6) 0.3150(2) 0.2359(5)
H16 H -0.00200 0.35100 0.24360
H17 H 0.00180 0.29430 0.29500
H18 H -0.14820 0.31600 0.22760
Si3 Si 0.25944(13) 0.26950(5) -0.00299(9)
C8 C 0.1353(5) 0.2167(2) -0.0742(4)
H19 H 0.03450 0.23010 -0.09320
H20 H 0.13710 0.18540 -0.03220
H21 H 0.17020 0.20720 -0.13390
C9 C 0.4567(5) 0.2439(2) 0.0085(4)
H22 H 0.46870 0.21060 0.04530
H23 H 0.52660 0.26990 0.04380
H24 H 0.47540 0.23810 -0.05780
C10 C 0.2362(7) 0.3302(3) -0.0879(4)
H25 H 0.26240 0.32100 -0.15070
H26 H 0.30050 0.35850 -0.05560
H27 H 0.13370 0.34210 -0.10070
In2 In 0.36650(3) 0.10118(1) 0.25091(2)
C11 C 0.3158(5) 0.02181(16) 0.1753(3)
Si4 Si 0.22144(17) 0.03638(6) 0.03889(10)
C12 C 0.3289(7) 0.0857(2) -0.0203(4)
H28 H 0.34540 0.11770 0.02020
H29 H 0.27310 0.09450 -0.08680
H30 H 0.42380 0.07040 -0.02480
C13 C 0.2024(10) -0.0261(3) -0.0417(5)
H31 H 0.16440 -0.01650 -0.11120
H32 H 0.13430 -0.05060 -0.02030
H33 H 0.29880 -0.04280 -0.03470
C14 C 0.0272(7) 0.0644(3) 0.0248(5)
H34 H 0.03260 0.09920 0.05610
H35 H -0.03150 0.04080 0.05670
H36 H -0.01880 0.06770 -0.04580
Si5 Si 0.18114(18) -0.00500(6) 0.25279(12)
C15 C 0.0529(7) -0.0589(2) 0.1848(5)
H37 H 0.11170 -0.08880 0.17070
H38 H -0.00470 -0.04480 0.12250
H39 H -0.01360 -0.07070 0.22660
C16 C 0.0588(7) 0.0507(3) 0.2861(5)
H40 H -0.00390 0.03660 0.32850
H41 H -0.00280 0.06510 0.22530
H42 H 0.12120 0.07880 0.32150
C17 C 0.2843(9) -0.0323(3) 0.3775(5)
H43 H 0.21350 -0.04540 0.41480
H44 H 0.34380 -0.00430 0.41520
H45 H 0.34850 -0.06120 0.36620
Si6 Si 0.48964(18) -0.01968(6) 0.18779(12)
C18 C 0.6280(7) -0.0084(3) 0.3091(5)
H46 H 0.66490 0.02790 0.31110
H47 H 0.71020 -0.03300 0.31380
H48 H 0.58030 -0.01410 0.36470
C19 C 0.5996(8) -0.0050(3) 0.0889(6)
H49 H 0.53970 -0.01340 0.02320
H50 H 0.68900 -0.02650 0.10120
H51 H 0.62640 0.03240 0.09150
C20 C 0.4453(9) -0.0939(2) 0.1806(6)
H52 H 0.38610 -0.10260 0.22900
H53 H 0.53710 -0.11410 0.19540
H54 H 0.39020 -0.10260 0.11390
Si7? Si 0.3655(16) 0.0207(6) 0.0508(11)
Si8? Si 0.1124(15) 0.0172(5) 0.1740(11)
Si9? Si 0.4327(16) -0.0316(5) 0.265(1)
In3 In 0.50042(3) 0.14095(1) 0.44429(2)
C21 C 0.6166(4) 0.14297(19) 0.6062(3)
Si10 Si 0.82369(12) 0.13731(6) 0.60739(9)
C22 C 0.9335(6) 0.1049(3) 0.7261(4)
H55 H 1.03860 0.10640 0.72630
H56 H 0.90290 0.06810 0.72870
H57 H 0.91490 0.12380 0.78400
C23 C 0.8607(6) 0.0965(2) 0.4992(4)
H58 H 0.82600 0.11580 0.43710
H59 H 0.80850 0.06280 0.49620
H60 H 0.96650 0.09000 0.50860
C24 C 0.9166(5) 0.2039(3) 0.5967(4)
H61 H 1.01840 0.19800 0.59090
H62 H 0.91590 0.22500 0.65600
H63 H 0.86310 0.22260 0.53790
Si11 Si 0.53877(15) 0.08022(6) 0.65605(10)
C25 C 0.6106(7) 0.0166(2) 0.6087(5)
H64 H 0.71720 0.01420 0.63370
H65 H 0.58860 0.01680 0.53610
H66 H 0.56290 -0.01380 0.63210
C26 C 0.5859(8) 0.0752(3) 0.7980(4)
H67 H 0.53470 0.04480 0.81870
H68 H 0.55460 0.10740 0.82650
H69 H 0.69220 0.07060 0.82110
C27 C 0.3283(6) 0.0764(2) 0.6125(5)
H70 H 0.30140 0.07980 0.54020
H71 H 0.28290 0.10490 0.64300
H72 H 0.29360 0.04230 0.63200
Si12 Si 0.57097(13) 0.20600(6) 0.67294(9)
C28 C 0.5764(6) 0.2697(2) 0.6000(5)
H73 H 0.49150 0.27090 0.54410
H74 H 0.66720 0.27080 0.57510
H75 H 0.57340 0.30000 0.64340
C29 C 0.7067(6) 0.2157(3) 0.7979(4)
H76 H 0.68340 0.24850 0.82860
H77 H 0.80710 0.21750 0.78710
H78 H 0.69870 0.18600 0.84160
C30 C 0.3814(5) 0.2053(3) 0.7054(4)
H79 H 0.36430 0.23910 0.73540
H80 H 0.37720 0.17670 0.75240
H81 H 0.30560 0.19980 0.64500
I1 I 0.21554(3) 0.20655(1) 0.41031(2)
I2 I 0.62605(3) 0.22413(1) 0.32460(2)
C31 C 0.0457(7) 0.3777(2) 0.5131(5)
C32 C 0.0685(7) 0.4257(3) 0.4657(5)
H82 H 0.16610 0.44200 0.48130
C33 C -0.0456(9) 0.4507(3) 0.3965(6)
H83 H -0.02610 0.48390 0.36560
C34 C -0.1854(8) 0.4283(3) 0.3720(6)
H84 H -0.26460 0.44520 0.32390
C35 C -0.2099(8) 0.3811(3) 0.4178(6)
H85 H -0.30750 0.36480 0.40110
C36 C -0.0979(9) 0.3564(2) 0.4872(6)
H86 H -0.11960 0.32350 0.51850
C37 C 0.1683(11) 0.3502(3) 0.5862(7)
H87 H 0.26330 0.36520 0.58100
H88 H 0.16700 0.31240 0.57100
H89 H 0.15370 0.35520 0.65370
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
I 1.40
In 1.52
Si 1.20
|
1100232.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-06 20:18:49 +0200 (Sun, 06 Mar 2016) $
#$Revision: 177962 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100232.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_1100232
loop_
_publ_author_name
'Harms, K.'
'Boche, G.'
'Marsch, M.'
_journal_name_full 'Private Communication'
_journal_year 2001
_chemical_formula_moiety 'C18 H16 Cd1 F10 N2'
_chemical_formula_sum 'C18 H16 Cd F10 N2'
_chemical_name_systematic
;
(N,N,N',N'-Tetramethylethylenediamine-N,N')-bis(pentafluorophenyl)-cadmium
;
_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
_cell_angle_beta 118.15(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 18.110(2)
_cell_length_b 7.229(1)
_cell_length_c 17.624(2)
_cell_volume 2034.369
_diffrn_ambient_temperature 198
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 1.837
_exptl_crystal_description regular
_refine_ls_R_factor_gt 2.52
_refine_ls_wR_factor_gt 2.52
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_original_formula_sum 'C18 H16 Cd1 F10 N2'
_cod_database_code 1100232
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,1/2+z
4 1/2+x,1/2-y,1/2+z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 -x,y,-1/2-z
8 -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
Cd1 Cd 0.00000 0.36007(4) 0.25000
C1 C 0.0992(2) 0.2100(4) 0.3607(2)
C2 C 0.1733(2) 0.1513(4) 0.3648(2)
C3 C 0.2322(2) 0.0481(4) 0.4310(2)
C4 C 0.2176(2) -0.0014(4) 0.4979(2)
C5 C 0.1442(2) 0.0518(4) 0.4969(2)
C6 C 0.0876(2) 0.1539(4) 0.4289(2)
F1 F 0.19021(12) 0.1938(3) 0.29943(12)
F2 F 0.30409(11) -0.0073(3) 0.43229(12)
F3 F 0.27441(13) -0.1028(3) 0.56382(13)
F4 F 0.13023(14) 0.0021(3) 0.56294(12)
F5 F 0.01474(12) 0.1988(3) 0.42955(13)
N1 N -0.0452(2) 0.6147(3) 0.3026(2)
C7 C -0.0400(2) 0.7764(4) 0.2535(2)
C8 C 0.0098(3) 0.6431(5) 0.3954(2)
C9 C -0.1324(2) 0.5971(6) 0.2878(3)
H1 H -0.0863(17) 0.7641(35) 0.1986(18)
H2 H -0.0407(19) 0.8913(42) 0.2832(20)
H3 H -0.1735(21) 0.5765(47) 0.2261(23)
H4 H 0.0740(29) 0.6498(46) 0.4123(26)
H5 H -0.0047(21) 0.7415(59) 0.4147(23)
H6 H 0.0054(21) 0.5409(57) 0.4252(22)
H7 H -0.1398(22) 0.4936(54) 0.3181(21)
H8 H -0.1464(25) 0.7086(61) 0.3070(24)
C1F* C -0.0992(2) 0.2100(4) 0.1393(2)
C2F* C -0.1733(2) 0.1513(4) 0.1352(2)
C3F* C -0.2322(2) 0.0481(4) 0.0690(2)
C4F* C -0.2176(2) -0.0014(4) 0.0021(2)
C5F* C -0.1442(2) 0.0518(4) 0.0031(2)
C6F* C -0.0876(2) 0.1539(4) 0.0711(2)
F5F* F -0.01474(12) 0.1988(3) 0.07045(13)
F4F* F -0.13023(14) 0.0021(3) -0.06294(12)
F3F* F -0.27441(13) -0.1028(3) -0.06382(13)
F2F* F -0.30409(11) -0.0073(3) 0.06771(12)
F1F* F -0.19021(12) 0.1938(3) 0.20057(12)
C7F* C 0.0400(2) 0.7764(4) 0.2465(2)
N1F* N 0.0452(2) 0.6147(3) 0.1974(2)
C8F* C -0.0098(3) 0.6431(5) 0.1046(2)
H4F* H -0.0740(29) 0.6498(46) 0.0877(26)
H5F* H 0.0047(21) 0.7415(59) 0.0853(23)
H6F* H -0.0054(21) 0.5409(57) 0.0748(22)
C9F* C 0.1324(2) 0.5971(6) 0.2122(3)
H3F* H 0.1735(21) 0.5765(47) 0.2739(23)
H7F* H 0.1398(22) 0.4936(54) 0.1819(21)
H8F* H 0.1464(25) 0.7086(61) 0.1930(24)
H1F* H 0.0863(17) 0.7641(35) 0.3014(18)
H2F* H 0.0407(19) 0.8913(42) 0.2168(20)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cd 1.69
F 0.64
N 0.68
|
1100233.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-06 20:18:49 +0200 (Sun, 06 Mar 2016) $
#$Revision: 177962 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100233.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_1100233
loop_
_publ_author_name
'Harms, K.'
'Boche, G.'
'Marsch, M.'
_journal_name_full 'Private Communication'
_journal_year 2001
_chemical_formula_moiety 'C18 H21 N1 O2'
_chemical_formula_sum 'C18 H21 N O2'
_chemical_name_systematic
;
3-(2,3,3a,4,5,11a-Hexahydrobenzo(f)furo(3,2-c)quinolin-4-yl)-1-propanol
;
_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 101.507(6)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.449(1)
_cell_length_b 9.8950(7)
_cell_length_c 17.837(2)
_cell_volume 1461.251
_diffrn_ambient_temperature 193
_exptl_crystal_density_diffrn 1.288
_refine_ls_R_factor_gt 3.83
_refine_ls_wR_factor_gt 3.83
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_original_formula_sum 'C18 H21 N1 O2'
_cod_database_code 1100233
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
O1 O 0.7804(2) 0.24117(12) -0.05554(7)
O2 O 0.9726(2) 0.22901(14) 0.33456(8)
N1 N 0.7871(2) -0.0507(2) 0.08118(9)
C1 C 0.7126(2) 0.0030(2) -0.05332(10)
C2 C 0.7645(2) -0.0881(2) 0.00521(10)
C3 C 0.7867(2) -0.2258(2) -0.01286(11)
C4 C 0.7585(2) -0.2681(2) -0.08646(11)
C5 C 0.7066(2) -0.1789(2) -0.14833(10)
C6 C 0.6756(2) -0.2219(2) -0.22515(11)
C7 C 0.6235(2) -0.1342(2) -0.28362(12)
C8 C 0.6007(2) 0.0022(2) -0.26743(11)
C9 C 0.6309(2) 0.0479(2) -0.19351(11)
C10 C 0.6838(2) -0.0406(2) -0.13132(10)
C11 C 0.6689(2) 0.1436(2) -0.03426(11)
C12 C 0.6741(2) 0.1717(2) 0.05007(10)
C13 C 0.7003(3) 0.3251(2) 0.05547(13)
C14 C 0.7602(4) 0.3624(2) -0.01622(14)
C15 C 0.8078(2) 0.0921(2) 0.10162(10)
C16 C 0.8047(2) 0.1117(2) 0.18588(11)
C17 C 0.9453(2) 0.0491(2) 0.24114(11)
C18 C 0.9465(3) 0.0877(2) 0.32272(12)
H1 H 0.8452(28) -0.1091(22) 0.1141(13)
H2 H 0.9125(33) 0.2571(26) 0.3667(16)
H3 H 0.8245(24) -0.2888(20) 0.0290(11)
H4 H 0.7722(24) -0.3610(23) -0.0971(12)
H5 H 0.6945(24) -0.3163(23) -0.2349(11)
H6 H 0.6091(24) -0.1624(20) -0.3343(13)
H7 H 0.5633(24) 0.0667(20) -0.3084(12)
H8 H 0.6161(24) 0.1412(21) -0.1817(11)
H9 H 0.5648(25) 0.1691(19) -0.0648(11)
H10 H 0.5754(26) 0.1463(19) 0.0652(11)
H11 H 0.7774(32) 0.3547(25) 0.1026(16)
H12 H 0.6033(40) 0.3744(30) 0.0560(17)
H13 H 0.8586(35) 0.4126(28) -0.0061(15)
H14 H 0.6781(40) 0.4264(32) -0.0540(18)
H15 H 0.9093(25) 0.1262(18) 0.0895(10)
H16 H 0.8064(22) 0.2081(22) 0.1978(10)
H17 H 0.7006(30) 0.0706(23) 0.1975(12)
H18 H 0.9471(25) -0.0517(23) 0.2353(11)
H19 H 1.0446(27) 0.081(2) 0.2262(11)
H20 H 0.8400(29) 0.0632(21) 0.3387(12)
H21 H 1.0304(29) 0.0384(22) 0.3587(13)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
|
1100234.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-06 20:18:49 +0200 (Sun, 06 Mar 2016) $
#$Revision: 177962 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100234.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_1100234
loop_
_publ_author_name
'Harms, K.'
'Boche, G.'
'Marsch, M.'
_journal_name_full 'Private Communication'
_journal_year 2001
_chemical_formula_moiety 'C16 H23 N1 O4'
_chemical_formula_sum 'C16 H23 N O4'
_chemical_name_systematic
;
Methyl 3-phenyl-2-(N-methyl-N-t-butoxycarbonyl)aminopropanoate
;
_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
_cell_angle_beta 91.360(5)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 29.6297(13)
_cell_length_b 8.8309(6)
_cell_length_c 12.8246(8)
_cell_volume 3354.700
_diffrn_ambient_temperature 213
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 1.162
_refine_ls_R_factor_gt 4.73
_refine_ls_wR_factor_gt 4.73
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_original_formula_sum 'C16 H23 N1 O4'
_cod_database_code 1100234
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,1/2+z
4 1/2+x,1/2-y,1/2+z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 -x,y,-1/2-z
8 -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
N1 N 0.38225(4) 0.02348(13) 1.00888(8)
O1 O 0.42871(5) 0.31306(17) 1.16802(10)
C1 C 0.38359(5) 0.10199(18) 1.10944(10)
H1 H 0.3864(6) 0.0203(19) 1.1583(13)
O2 O 0.46179(4) 0.11837(17) 1.08897(10)
C2 C 0.34098(6) 0.19327(19) 1.13008(13)
H2 H 0.3392(7) 0.278(2) 1.0833(15)
H3 H 0.3453(7) 0.239(2) 1.1965(15)
O3 O 0.39312(4) 0.24522(11) 0.93444(7)
C3 C 0.30012(5) 0.09330(18) 1.12361(12)
O4 O 0.39038(4) 0.03363(13) 0.83393(7)
C4 C 0.28761(6) 0.0075(2) 1.20894(14)
H4 H 0.3062(8) 0.016(2) 1.2758(16)
C5 C 0.25298(7) -0.0947(2) 1.20152(19)
H5 H 0.2432(10) -0.153(3) 1.265(2)
C6 C 0.22963(8) -0.1136(3) 1.1092(2)
H6 H 0.2059(9) -0.185(3) 1.1026(17)
C7 C 0.24080(7) -0.0287(3) 1.0240(2)
H7 H 0.2258(9) -0.037(3) 0.9622(19)
C8 C 0.27585(6) 0.0750(2) 1.03092(15)
H8 H 0.2840(7) 0.139(2) 0.9745(15)
C9 C 0.42625(6) 0.1932(2) 1.12479(11)
C10 C 0.50477(8) 0.1950(4) 1.0970(2)
H9 H 0.52830 0.12880 1.07190
H10 H 0.51120 0.22110 1.16930
H11 H 0.50370 0.28650 1.05520
C11 C 0.37741(7) -0.13915(19) 1.00900(15)
H12 H 0.3774(8) -0.176(2) 0.9411(17)
H13 H 0.3486(8) -0.170(2) 1.0421(16)
H14 H 0.4042(8) -0.184(2) 1.0402(16)
C12 C 0.38893(5) 0.09631(17) 0.91834(10)
C13 C 0.40064(6) 0.35192(18) 0.84812(12)
C14 C 0.40359(9) 0.5018(2) 0.90476(18)
H15 H 0.4082(8) 0.590(3) 0.8550(18)
H16 H 0.3760(9) 0.524(3) 0.9513(18)
H17 H 0.4279(9) 0.495(3) 0.9562(19)
C15 C 0.44396(8) 0.3155(3) 0.7947(2)
H18 H 0.4512(8) 0.400(3) 0.7471(17)
H19 H 0.4424(8) 0.220(3) 0.7604(16)
H20 H 0.4688(9) 0.313(3) 0.8437(19)
C16 C 0.36039(8) 0.3511(3) 0.77414(16)
H21 H 0.3315(8) 0.375(2) 0.8102(17)
H22 H 0.3582(8) 0.248(3) 0.7419(17)
H23 H 0.3647(8) 0.436(3) 0.7208(18)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
|
1100235.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 04:56:21 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176883 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100235.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_1100235
loop_
_publ_author_name
'Hoffmann, Reinhard W.'
'Brandl, Trixi'
'Kirsch, Peer'
'Harms, Klaus'
_publ_section_title
;
Synthesis of a Mesogenic Compound with a Defined Conformation
;
_journal_coden_ASTM SYNLES
_journal_issue SI
_journal_name_full Synlett
_journal_page_first 960
_journal_page_last 963
_journal_paper_doi 10.1055/s-2001-14633
_journal_volume 2001
_journal_year 2001
_chemical_formula_moiety 'C14 H22 O2'
_chemical_formula_sum 'C14 H22 O2'
_chemical_melting_point 365.15
_chemical_name_systematic
;
meso-2,2'-dimethylbicyclohexyl-4,4'-dione
;
_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 4
_cell_length_a 10.6080(5)
_cell_length_b 18.5975(8)
_cell_length_c 6.4587(8)
_cell_volume 1274.187
_diffrn_ambient_temperature 213
_exptl_crystal_colour colorless.
_exptl_crystal_density_diffrn 1.159
_exptl_crystal_description Nugget
_exptl_crystal_preparation 'petroleum ether/t-butyl methyl ether'
_refine_ls_R_factor_gt 6.03
_refine_ls_wR_factor_gt 6.03
_cod_database_code 1100235
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2+x,1/2-y,z
4 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
C1 C 0.6560(3) 0.43826(16) 0.8564(5)
O1 O 0.5800(2) 0.38928(12) 0.8377(5)
C2 C 0.6435(3) 0.49508(17) 1.0187(5)
H1 H 0.567(3) 0.493(2) 1.095(6)
H2 H 0.723(3) 0.4860(19) 1.119(6)
C3 C 0.6562(2) 0.57084(16) 0.9247(5)
H3 H 0.582(2) 0.5828(14) 0.836(4)
H4 H 0.652(3) 0.6071(18) 1.034(6)
C4 C 0.7755(2) 0.57881(13) 0.7920(4)
H5 H 0.849(2) 0.5699(13) 0.873(4)
C5 C 0.7763(2) 0.52164(14) 0.6197(4)
H6 H 0.701(2) 0.5287(15) 0.534(4)
C6 C 0.7667(3) 0.44571(15) 0.7169(5)
H7 H 0.842(3) 0.4343(18) 0.799(5)
H8 H 0.763(3) 0.411(2) 0.625(7)
C7 C 0.8924(3) 0.52472(16) 0.4832(5)
H9 H 0.967(3) 0.5248(17) 0.569(5)
H10 H 0.895(3) 0.4831(19) 0.404(6)
H11 H 0.889(3) 0.567(2) 0.411(6)
C8 C 0.7260(3) 0.80762(16) 0.6433(5)
O2 O 0.6616(2) 0.86116(12) 0.6687(5)
C9 C 0.7029(3) 0.75466(18) 0.4742(6)
H12 H 0.624(3) 0.7684(19) 0.386(6)
H13 H 0.784(3) 0.756(2) 0.385(6)
C10 C 0.6878(3) 0.67858(16) 0.5626(5)
H14 H 0.609(3) 0.6757(16) 0.656(5)
H15 H 0.683(2) 0.6418(16) 0.461(5)
C11 C 0.7932(2) 0.65620(14) 0.7096(4)
H16 H 0.866(2) 0.6585(13) 0.631(4)
C12 C 0.8114(2) 0.71236(14) 0.8819(4)
H17 H 0.734(3) 0.7154(16) 0.973(5)
C13 C 0.8307(3) 0.78763(16) 0.7865(6)
H18 H 0.904(3) 0.7853(18) 0.709(5)
H19 H 0.841(3) 0.824(2) 0.884(6)
C14 C 0.9203(3) 0.69552(19) 1.0262(5)
H20 H 1.003(3) 0.6855(18) 0.938(6)
H21 H 0.932(3) 0.7384(17) 1.113(5)
H22 H 0.907(3) 0.654(2) 1.103(6)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
|
1100236.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-06 20:18:49 +0200 (Sun, 06 Mar 2016) $
#$Revision: 177962 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100236.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_1100236
loop_
_publ_author_name
'Boche, G.'
'Adler, M.'
'Adler, S.'
'Marsch, M.'
'Harms, K.'
_journal_name_full 'Private Communication'
_journal_year 2001
_chemical_formula_moiety 'C44 H52 F6 Li2 O6'
_chemical_formula_sum 'C44 H52 F6 Li2 O6'
_chemical_name_systematic
;
bis(\m~2~-2,2,2-Trifluoro-1,1-diphenylethoxo)-tetrakis(tetrahydrofuran-O)-di-lithium
;
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 114.874(16)
_cell_angle_beta 99.970(9)
_cell_angle_gamma 98.896(12)
_cell_formula_units_Z 1
_cell_length_a 10.1124(17)
_cell_length_b 10.7593(18)
_cell_length_c 10.8940(17)
_cell_volume 1024.208
_diffrn_ambient_temperature 223
_exptl_crystal_density_diffrn 1.305
_refine_ls_R_factor_gt 6.1
_refine_ls_wR_factor_gt 6.1
_cod_database_code 1100236
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
F1 F 0.36839(16) 0.32607(18) 0.17406(16)
O1 O 0.08052(16) 0.45400(17) 0.08344(16)
C1 C 0.1681(2) 0.4261(2) 0.1747(2)
Li1 Li 0.1016(4) 0.5191(4) -0.0542(4)
F2 F 0.21432(17) 0.24229(16) -0.02268(15)
O2 O 0.1541(2) 0.38805(19) -0.2290(2)
C2 C 0.2741(3) 0.3610(3) 0.0984(3)
F3 F 0.34783(16) 0.45073(17) 0.06494(17)
C3 C 0.2546(2) 0.5619(3) 0.3097(3)
O3 O 0.25197(19) 0.70231(19) 0.0149(2)
C4 C 0.2518(3) 0.6925(3) 0.3178(3)
H1 H 0.195(3) 0.692(3) 0.241(3)
C5 C 0.3275(4) 0.8171(4) 0.4383(4)
H2 H 0.324(4) 0.909(4) 0.436(4)
C6 C 0.4070(4) 0.8099(4) 0.5493(4)
H3 H 0.467(4) 0.895(5) 0.634(5)
C7 C 0.4103(3) 0.6807(4) 0.5430(3)
H4 H 0.466(4) 0.667(4) 0.610(4)
C8 C 0.3356(3) 0.5571(4) 0.4243(3)
H5 H 0.333(3) 0.459(3) 0.415(3)
C9 C 0.0882(3) 0.3255(2) 0.2193(2)
C10 C -0.0021(3) 0.3790(3) 0.3002(3)
H6 H -0.010(3) 0.477(3) 0.324(3)
C11 C -0.0844(3) 0.2971(3) 0.3408(3)
H7 H -0.147(3) 0.335(3) 0.397(3)
C12 C -0.0787(4) 0.1582(3) 0.3020(3)
H8 H -0.140(3) 0.099(3) 0.323(3)
C13 C 0.0096(4) 0.1043(3) 0.2233(3)
H9 H 0.012(4) 0.010(4) 0.193(4)
C14 C 0.0920(3) 0.1862(3) 0.1826(3)
H10 H 0.162(4) 0.146(4) 0.131(4)
C15 C 0.2711(4) 0.4169(4) -0.2782(5)
H11 H 0.35680 0.45160 -0.20280
H12 H 0.26400 0.48970 -0.30890
C16 C 0.2735(5) 0.2858(4) -0.3954(5)
H13 H 0.36870 0.27610 -0.39160
H14 H 0.23290 0.28310 -0.48530
C17 C 0.1888(4) 0.1724(4) -0.3774(4)
H15 H 0.24550 0.14460 -0.31560
H16 H 0.14390 0.08880 -0.46790
C18 C 0.0834(3) 0.2416(3) -0.3116(3)
H17 H 0.00250 0.22890 -0.38380
H18 H 0.05260 0.20140 -0.25250
C19 C 0.2172(3) 0.8363(3) 0.0612(4)
H19 H 0.17020 0.84580 -0.01980
H20 H 0.15460 0.84280 0.12170
H21? H 0.21110 0.87130 0.15630
H22? H 0.12950 0.82640 0.00270
C20 C 0.3381(9) 0.9419(9) 0.1342(15)
H23 H 0.34050 0.99400 0.23350
H24 H 0.34750 1.00860 0.09480
C21? C 0.3295(7) 0.9344(7) 0.0500(8)
H25? H 0.36020 1.02530 0.13550
H26? H 0.29680 0.95150 -0.03020
C22 C 0.4513(9) 0.8650(9) 0.1173(15)
H27 H 0.50100 0.88390 0.05480
H28 H 0.51780 0.90020 0.20880
C23? C 0.4462(9) 0.8627(8) 0.0302(9)
H29? H 0.46730 0.84640 -0.05900
H30? H 0.53030 0.91950 0.10710
C24 C 0.3994(11) 0.7277(15) 0.0648(19)
H31 H 0.42090 0.69690 0.13720
H32 H 0.43820 0.67570 -0.01230
C25? C 0.3978(9) 0.7418(11) 0.0306(16)
H33? H 0.44680 0.74680 0.11910
H34? H 0.42080 0.66620 -0.04550
O1A* O -0.08052(16) 0.54600(17) -0.08344(16)
C1A* C -0.1681(2) 0.5739(2) -0.1747(2)
C2A* C -0.2741(3) 0.6390(3) -0.0984(3)
F1A* F -0.36839(16) 0.67393(18) -0.17406(16)
F2A* F -0.21432(17) 0.75771(16) 0.02268(15)
F3A* F -0.34783(16) 0.54927(17) -0.06494(17)
C3A* C -0.2546(2) 0.4381(3) -0.3097(3)
C4A* C -0.2518(3) 0.3075(3) -0.3178(3)
H1A* H -0.195(3) 0.308(3) -0.241(3)
C5A* C -0.3275(4) 0.1829(4) -0.4383(4)
H2A* H -0.324(4) 0.091(4) -0.436(4)
C6A* C -0.4070(4) 0.1901(4) -0.5493(4)
H3A* H -0.467(4) 0.105(5) -0.634(5)
C7A* C -0.4103(3) 0.3193(4) -0.5430(3)
H4A* H -0.466(4) 0.333(4) -0.610(4)
C8A* C -0.3356(3) 0.4429(4) -0.4243(3)
H5A* H -0.333(3) 0.541(3) -0.415(3)
C9A* C -0.0882(3) 0.6745(2) -0.2193(2)
C10A* C 0.0021(3) 0.6210(3) -0.3002(3)
H6A* H 0.010(3) 0.523(3) -0.324(3)
C11A* C 0.0844(3) 0.7029(3) -0.3408(3)
H7A* H 0.147(3) 0.665(3) -0.397(3)
C12A* C 0.0787(4) 0.8418(3) -0.3020(3)
H8A* H 0.140(3) 0.901(3) -0.323(3)
C13A* C -0.0096(4) 0.8957(3) -0.2233(3)
H9A* H -0.012(4) 0.990(4) -0.193(4)
C14A* C -0.0920(3) 0.8138(3) -0.1826(3)
H10A* H -0.162(4) 0.854(4) -0.131(4)
Li1A* Li -0.1016(4) 0.4809(4) 0.0542(4)
O2A* O -0.1541(2) 0.61195(19) 0.2290(2)
C15A* C -0.2711(4) 0.5831(4) 0.2782(5)
H11A* H -0.35680 0.54840 0.20280
H12A* H -0.26400 0.51030 0.30890
C16A* C -0.2735(5) 0.7142(4) 0.3954(5)
H13A* H -0.36870 0.72390 0.39160
H14A* H -0.23290 0.71690 0.48530
C17A* C -0.1888(4) 0.8276(4) 0.3774(4)
H15A* H -0.24550 0.85540 0.31560
H16A* H -0.14390 0.91120 0.46790
C18A* C -0.0834(3) 0.7584(3) 0.3116(3)
H17A* H -0.00250 0.77110 0.38380
H18A* H -0.05260 0.79860 0.25250
O3A* O -0.25197(19) 0.29769(19) -0.0149(2)
C19A* C -0.2172(3) 0.1637(3) -0.0612(4)
H19A* H -0.17020 0.15420 0.01980
H20A* H -0.15460 0.15720 -0.12170
C20A* C -0.3381(9) 0.0581(9) -0.1342(15)
H23A* H -0.34050 0.00600 -0.23350
H24A* H -0.34750 -0.00860 -0.09480
C22A* C -0.4513(9) 0.1350(9) -0.1173(15)
H27A* H -0.50100 0.11610 -0.05480
H28A* H -0.51780 0.09980 -0.20880
C24A* C -0.3994(11) 0.2723(15) -0.0648(19)
H31A* H -0.42090 0.30310 -0.13720
H32A* H -0.43820 0.32430 0.01230
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
F 0.64
Li 0.84
O 0.83
|
1100237.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-06 20:18:49 +0200 (Sun, 06 Mar 2016) $
#$Revision: 177962 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100237.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_1100237
loop_
_publ_author_name
'Boche, G.'
'Adler, M.'
'Adler, S.'
'Marsch, M.'
'Harms, K.'
_journal_name_full 'Private Communication'
_journal_year 2001
_chemical_formula_moiety 'C14 H11 F3 O1'
_chemical_formula_sum 'C14 H11 F3 O'
_chemical_name_systematic 2,2,2-Trifluoro-1,1-diphenylethanol
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 92.23(8)
_cell_angle_beta 98.82(7)
_cell_angle_gamma 90.19(8)
_cell_formula_units_Z 4
_cell_length_a 8.249(4)
_cell_length_b 11.771(9)
_cell_length_c 12.354(8)
_cell_volume 1184.426
_diffrn_ambient_temperature 293
_exptl_crystal_colour colorless.
_exptl_crystal_density_diffrn 1.415
_exptl_crystal_description regular
_refine_ls_R_factor_gt 8.89
_refine_ls_wR_factor_gt 8.89
_cod_original_formula_sum 'C14 H11 F3 O1'
_cod_database_code 1100237
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.4756(7) 0.6814(5) 0.1986(4)
F1 F 0.2122(5) 0.6092(4) 0.2796(4)
C1 C 0.4599(8) 0.7144(5) 0.3104(5)
F2 F 0.3199(5) 0.6409(3) 0.4488(3)
C2 C 0.3565(10) 0.6220(6) 0.3452(6)
F3 F 0.4289(6) 0.5197(3) 0.3463(4)
C3 C 0.6308(8) 0.7266(5) 0.3786(5)
C4 C 0.7436(9) 0.7931(5) 0.3359(6)
H1 H 0.71130 0.82860 0.27020
C5 C 0.9013(9) 0.8074(6) 0.3886(6)
H2 H 0.97560 0.85080 0.35790
C6 C 0.9503(10) 0.7569(7) 0.4879(6)
H3 H 1.05700 0.76720 0.52420
C7 C 0.8424(10) 0.6929(7) 0.5316(6)
H4 H 0.87550 0.65930 0.59820
C8 C 0.6821(9) 0.6767(6) 0.4780(5)
H5 H 0.60920 0.63220 0.50900
C9 C 0.3669(8) 0.8259(5) 0.3095(5)
C10 C 0.3607(8) 0.8895(6) 0.4062(6)
H6 H 0.41350 0.86320 0.47240
C11 C 0.2775(9) 0.9906(6) 0.4053(7)
H7 H 0.27560 1.03240 0.47050
C12 C 0.1972(9) 1.0300(6) 0.3082(7)
H8 H 0.13960 1.09780 0.30820
C13 C 0.202(1) 0.9694(7) 0.2113(6)
H9 H 0.14920 0.99680 0.14560
C14 C 0.2852(9) 0.8677(6) 0.2116(6)
H10 H 0.28700 0.82660 0.14590
F4 F 0.1870(5) 0.8734(4) 0.7634(4)
O2 O 0.4531(6) 0.7864(5) 0.6909(4)
H11 H 0.489(13) 0.858(9) 0.681(8)
C15 C 0.4368(8) 0.7739(5) 0.8047(5)
F5 F 0.2927(5) 0.8710(3) 0.9347(3)
C16 C 0.3314(9) 0.8727(5) 0.8320(6)
F6 F 0.4035(5) 0.9736(3) 0.8238(4)
C17 C 0.3449(8) 0.6626(5) 0.8136(5)
C18 C 0.3458(9) 0.6148(6) 0.9160(5)
H12 H 0.40310 0.65120 0.97860
C19 C 0.2629(9) 0.5148(6) 0.9249(6)
H13 H 0.26770 0.48250 0.99280
C20 C 0.1728(9) 0.4625(6) 0.8331(7)
H14 H 0.11360 0.39640 0.83960
C21 C 0.1705(9) 0.5080(6) 0.7322(6)
H15 H 0.11170 0.47110 0.67040
C22 C 0.2535(9) 0.6067(6) 0.7210(5)
H16 H 0.24950 0.63690 0.65220
C23 C 0.6084(8) 0.7739(5) 0.8738(5)
C24 C 0.6541(9) 0.8345(6) 0.9731(5)
H17 H 0.57690 0.87860 1.00250
C25 C 0.812(1) 0.8300(7) 1.0284(6)
H18 H 0.84080 0.87050 1.09470
C26 C 0.927(1) 0.7653(7) 0.9852(6)
H19 H 1.03410 0.76290 1.02190
C27 C 0.8838(10) 0.7042(6) 0.8877(6)
H20 H 0.96190 0.66040 0.85890
C28 C 0.7264(9) 0.7075(6) 0.8326(6)
H21 H 0.69810 0.66510 0.76730
H22 H 0.563(15) 0.629(10) 0.200(9)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
F 0.64
O 0.68
|
1100238.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-06 20:18:49 +0200 (Sun, 06 Mar 2016) $
#$Revision: 177962 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100238.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_1100238
loop_
_publ_author_name
'Boche, G.'
'Marsch, M.'
'Harms, K.'
_journal_name_full 'Private Communication'
_journal_year 2001
_chemical_formula_moiety 'C24 H45 Li2 N5 O1'
_chemical_formula_sum 'C24 H45 Li2 N5 O'
_chemical_name_systematic
;
(\m~2~-Dimethylamido-N,N)-(\m~2~-1-naphthoxo)-bis(1,2-bis(dimethylamino)ethane-N,N')-di-lithium
;
_space_group_IT_number 62
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 62
_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 16.2540(6)
_cell_length_b 14.6690(6)
_cell_length_c 11.6570(5)
_cell_volume 2779.378
_diffrn_ambient_temperature 193
_exptl_crystal_density_diffrn 1.036
_refine_ls_R_factor_gt 8.15
_refine_ls_wR_factor_gt 8.15
_cod_original_formula_sum 'C24 H45 Li2 N5 O1'
_cod_database_code 1100238
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,y,1/2-z
3 x,1/2-y,z
4 1/2-x,1/2+y,1/2+z
5 -x,-y,-z
6 -1/2-x,-y,-1/2+z
7 -x,-1/2+y,-z
8 -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
O1 O 0.7752(2) 0.25000 0.0129(3)
C1 C 0.8150(3) 0.25000 0.1097(4)
C2 C 0.7778(3) 0.25000 0.2158(4)
C3 C 0.8232(4) 0.25000 0.3188(5)
C4 C 0.9066(3) 0.25000 0.3188(5)
C5 C 0.9497(3) 0.25000 0.2133(5)
C6 C 1.0366(4) 0.25000 0.2072(6)
C7 C 1.0767(4) 0.25000 0.1043(6)
C8 C 1.0321(4) 0.25000 0.0016(6)
C9 C 0.9478(3) 0.25000 0.0045(5)
C10 C 0.9046(3) 0.25000 0.1087(4)
H1 H 0.7127(34) 0.25000 0.2205(42)
H2 H 0.7984(41) 0.25000 0.3870(57)
H3 H 0.9408(33) 0.25000 0.3950(44)
H4 H 1.0666(41) 0.25000 0.2843(57)
H5 H 1.1433(41) 0.25000 0.1057(48)
H6 H 1.0643(40) 0.25000 -0.0723(53)
H7 H 0.9174(29) 0.25000 -0.0679(42)
Li1 Li 0.7692(4) 0.3353(4) -0.1106(5)
N1 N 0.7847(3) 0.25000 -0.2444(4)
C11 C 0.8601(4) 0.25000 -0.3086(6)
H8? H 0.865(14) 0.308(13) -0.351(31)
H9? H 0.860(12) 0.199(19) -0.363(27)
H10? H 0.9067(16) 0.243(31) -0.2559(36)
C12 C 0.7183(4) 0.25000 -0.3255(6)
H11? H 0.7164(90) 0.1910(57) -0.365(14)
H12? H 0.7270(74) 0.299(10) -0.382(12)
H13? H 0.6663(16) 0.260(16) -0.2851(25)
N2 N 0.6545(2) 0.4187(3) -0.0903(3)
N3 N 0.8312(2) 0.4638(2) -0.0960(3)
C13 C 0.7683(4) 0.5283(4) -0.0977(9)
H14 H 0.7864(4) 0.5794(4) -0.0482(9)
H15 H 0.7656(4) 0.5524(4) -0.1769(9)
C14 C 0.6888(4) 0.5077(4) -0.0659(8)
H16 H 0.6524(4) 0.5534(4) -0.1023(8)
H17 H 0.6848(4) 0.5172(4) 0.0180(8)
C15 C 0.5977(5) 0.4214(7) -0.1844(7)
H18 H 0.5702(41) 0.3622(22) -0.1915(49)
H19 H 0.6275(10) 0.4349(62) -0.2554(15)
H20 H 0.5565(35) 0.4690(44) -0.1705(40)
C16 C 0.6112(4) 0.3882(5) 0.0122(6)
H21 H 0.6504(7) 0.3819(40) 0.0756(15)
H22 H 0.5850(32) 0.3292(21) -0.0029(17)
H23 H 0.5690(26) 0.4331(21) 0.0329(31)
C17 C 0.8891(6) 0.4741(5) -0.1898(7)
H24 H 0.9274(35) 0.4224(32) -0.1900(47)
H25 H 0.920(4) 0.5310(31) -0.1801(42)
H26 H 0.8591(7) 0.4758(61) -0.2627(9)
C18 C 0.8791(4) 0.4760(4) 0.0079(6)
H27 H 0.9284(17) 0.4377(28) 0.0044(21)
H28 H 0.8459(12) 0.4585(35) 0.0745(7)
H29 H 0.8953(29) 0.5401(8) 0.0151(25)
Li1B Li 0.7692(4) 0.1647(4) -0.1106(5)
N2B N 0.6545(2) 0.0813(3) -0.0903(3)
C14B C 0.6888(4) -0.0077(4) -0.0659(8)
C13B C 0.7683(4) -0.0283(4) -0.0977(9)
N3B N 0.8312(2) 0.0362(2) -0.0960(3)
C17B C 0.8891(6) 0.0259(5) -0.1898(7)
H24B H 0.9274(35) 0.0776(32) -0.1900(47)
H25B H 0.920(4) -0.0310(31) -0.1801(42)
H26B H 0.8591(7) 0.0242(61) -0.2627(9)
C18B C 0.8791(4) 0.0240(4) 0.0079(6)
H27B H 0.9284(17) 0.0623(28) 0.0044(21)
H28B H 0.8459(12) 0.0415(35) 0.0745(7)
H29B H 0.8953(29) -0.0401(8) 0.0151(25)
H14B H 0.7864(4) -0.0794(4) -0.0482(9)
H15B H 0.7656(4) -0.0524(4) -0.1769(9)
H16B H 0.6524(4) -0.0534(4) -0.1023(8)
H17B H 0.6848(4) -0.0172(4) 0.0180(8)
C15B C 0.5977(5) 0.0786(7) -0.1844(7)
H18B H 0.5702(41) 0.1378(22) -0.1915(49)
H19B H 0.6275(10) 0.0651(62) -0.2554(15)
H20B H 0.5565(35) 0.0310(44) -0.1705(40)
C16B C 0.6112(4) 0.1118(5) 0.0122(6)
H21B H 0.6504(7) 0.1181(40) 0.0756(15)
H22B H 0.5850(32) 0.1708(21) -0.0029(17)
H23B H 0.5690(26) 0.0669(21) 0.0329(31)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.04
N 0.82
O 0.68
|
1100239.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100239.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_1100239
loop_
_publ_author_name
T.Grob
K.Harms
K.Dehnicke
_journal_name_full Z.Anorg.Allg.Chem.
_journal_page_first 1065
_journal_paper_doi
10.1002/(SICI)1521-3749(200005)626:5<1065::AID-ZAAC1065>3.0.CO;2-T
_journal_volume 626
_journal_year 2000
_chemical_formula_moiety
;
C108 H90 N6 P6 Rb6,4.5(C7 H8)
;
_chemical_formula_sum 'C139.5 H126 N6 P6 Rb6'
_chemical_name_systematic
;
hexakis((\m~4~-Triphenylphosphoraneiminato)-rubidium)
;
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 95.435(12)
_cell_angle_beta 91.145(12)
_cell_angle_gamma 90.448(12)
_cell_formula_units_Z 2
_cell_length_a 15.2552(16)
_cell_length_b 19.0288(19)
_cell_length_c 21.783(2)
_cell_volume 6293.362
_diffrn_ambient_temperature 193
_exptl_crystal_colour colorless.
_exptl_crystal_density_diffrn 1.364
_exptl_crystal_description nugget
_refine_ls_R_factor_gt 5.29
_refine_ls_wR_factor_gt 5.29
_cod_database_code 1100239
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Rb1 Rb 0.96506(5) 0.67376(4) 0.08191(4)
Rb2 Rb 0.81037(5) 0.40893(4) -0.05246(4)
Rb3 Rb 0.98954(6) 0.46052(4) 0.07807(4)
P1 P 0.76972(14) 0.58813(11) 0.0090(1)
N1 N 0.8595(4) 0.5531(3) 0.0108(3)
C1 C 0.7294(5) 0.6322(4) 0.0831(4)
C2 C 0.7662(6) 0.6095(5) 0.1364(4)
H1 H 0.81220 0.57620 0.13350
C3 C 0.7358(7) 0.6354(5) 0.1951(4)
H2 H 0.76180 0.62020 0.23150
C4 C 0.6691(7) 0.6825(6) 0.1989(5)
H3 H 0.64900 0.70070 0.23820
C5 C 0.6309(6) 0.7036(5) 0.1470(5)
H4 H 0.58330 0.73550 0.14990
C6 C 0.6621(6) 0.6781(5) 0.0888(4)
H5 H 0.63530 0.69350 0.05270
C7 C 0.7570(6) 0.6578(4) -0.0424(4)
C8 C 0.8290(6) 0.6931(5) -0.0616(4)
H6 H 0.88520 0.68020 -0.04710
C9 C 0.8247(7) 0.7458(5) -0.1005(4)
H7 H 0.87700 0.76850 -0.11160
C10 C 0.7463(8) 0.7654(5) -0.1231(5)
H8 H 0.74310 0.80190 -0.15000
C11 C 0.6703(7) 0.7316(6) -0.1064(5)
H9 H 0.61510 0.74410 -0.12280
C12 C 0.6751(6) 0.6797(5) -0.0660(4)
H10 H 0.62250 0.65840 -0.05380
C13 C 0.6761(5) 0.5288(4) -0.0130(4)
C14 C 0.6478(5) 0.5111(5) -0.0729(4)
H11 H 0.66890 0.53790 -0.10430
C15 C 0.5898(6) 0.4557(5) -0.0893(5)
H12 H 0.57100 0.44570 -0.13110
C16 C 0.5602(6) 0.4163(5) -0.0459(6)
H13 H 0.52200 0.37740 -0.05740
C17 C 0.5844(6) 0.4316(5) 0.0149(5)
H14 H 0.56190 0.40410 0.04530
C18 C 0.6425(6) 0.4878(5) 0.0320(4)
H15 H 0.65940 0.49840 0.07410
P2 P 1.11179(15) 0.59201(12) 0.21161(10)
N2 N 1.0642(4) 0.5831(3) 0.1488(3)
C19 C 1.1442(6) 0.5129(4) 0.2463(4)
C20 C 1.1791(6) 0.4562(5) 0.2070(5)
H16 H 1.18490 0.46080 0.16430
C21 C 1.2043(8) 0.3947(6) 0.2308(7)
H17 H 1.22680 0.35710 0.20400
C22 C 1.1979(8) 0.3867(6) 0.2920(7)
H18 H 1.21760 0.34410 0.30700
C23 C 1.1635(8) 0.4385(6) 0.3326(6)
H19 H 1.15790 0.43240 0.37510
C24 C 1.1373(6) 0.5002(6) 0.3086(4)
H20 H 1.11300 0.53630 0.33610
C25 C 1.0544(6) 0.6423(4) 0.2749(4)
C26 C 0.9651(6) 0.6311(5) 0.2774(4)
H21 H 0.93620 0.59930 0.24720
C27 C 0.9158(7) 0.6677(6) 0.3259(5)
H22 H 0.85500 0.65790 0.32920
C28 C 0.9567(7) 0.7170(6) 0.3676(4)
H23 H 0.92320 0.74350 0.39770
C29 C 1.0456(7) 0.7282(5) 0.3658(4)
H24 H 1.07390 0.76140 0.39510
C30 C 1.0938(6) 0.6901(5) 0.3203(4)
H25 H 1.15560 0.69670 0.32020
C31 C 1.2183(6) 0.6424(5) 0.2143(4)
C32 C 1.2172(6) 0.7054(5) 0.1848(4)
H26 H 1.16420 0.72070 0.16690
C33 C 1.2928(7) 0.7445(6) 0.1821(5)
H27 H 1.29080 0.78770 0.16360
C34 C 1.3700(8) 0.7232(7) 0.2051(5)
H28 H 1.42170 0.75080 0.20220
C35 C 1.3732(7) 0.6619(7) 0.2324(5)
H29 H 1.42750 0.64610 0.24790
C36 C 1.2948(6) 0.6208(6) 0.2380(4)
H30 H 1.29680 0.57870 0.25830
P3 P 1.13371(15) 0.71532(12) -0.0654(1)
N3 N 1.0857(5) 0.6820(4) -0.0136(3)
C37 C 1.0977(6) 0.8020(4) -0.0842(4)
C38 C 1.1287(7) 0.8375(6) -0.1322(5)
H31 H 1.16900 0.81490 -0.16020
C39 C 1.1018(8) 0.9054(6) -0.1399(6)
H32 H 1.12510 0.92950 -0.17230
C40 C 1.0413(8) 0.9384(5) -0.1010(6)
H33 H 1.02470 0.98560 -0.10570
C41 C 1.0063(8) 0.9039(6) -0.0566(6)
H34 H 0.96230 0.92560 -0.03120
C42 C 1.0343(6) 0.8361(5) -0.0477(4)
H35 H 1.00940 0.81240 -0.01570
C43 C 1.2530(6) 0.7340(4) -0.0531(4)
C44 C 1.2841(6) 0.7461(5) 0.0078(4)
H36 H 1.24340 0.74480 0.04010
C45 C 1.3717(7) 0.7600(5) 0.0233(4)
H37 H 1.39100 0.76670 0.06520
C46 C 1.4313(6) 0.7638(5) -0.0251(5)
H38 H 1.49150 0.77380 -0.01600
C47 C 1.4021(6) 0.7532(6) -0.0856(5)
H39 H 1.44190 0.75670 -0.11810
C48 C 1.3156(6) 0.7376(5) -0.0987(4)
H40 H 1.29730 0.72880 -0.14070
C49 C 1.1295(6) 0.6631(4) -0.1403(4)
C50 C 1.1855(6) 0.6082(5) -0.1550(4)
H41 H 1.23600 0.60350 -0.12950
C51 C 1.1713(9) 0.5595(5) -0.2053(5)
H42 H 1.21110 0.52180 -0.21390
C52 C 1.0976(9) 0.5663(6) -0.2435(5)
H43 H 1.08720 0.53360 -0.27870
C53 C 1.0420(7) 0.6191(6) -0.2300(4)
H44 H 0.99130 0.62250 -0.25550
C54 C 1.0557(6) 0.6689(5) -0.1802(4)
H45 H 1.01590 0.70680 -0.17270
Rb4 Rb 0.55513(6) 0.82378(4) 0.48232(4)
Rb5 Rb 0.61417(5) 1.02563(4) 0.52503(4)
Rb6 Rb 0.49183(6) 0.90329(4) 0.64287(4)
P4 P 0.74058(15) 0.85788(12) 0.58907(11)
N4 N 0.6524(4) 0.8960(4) 0.5826(3)
C55 C 0.7944(6) 0.8632(5) 0.6648(4)
C56 C 0.8517(7) 0.8136(6) 0.6860(4)
H46 H 0.86440 0.77260 0.65950
C57 C 0.8906(7) 0.8220(6) 0.7442(5)
H47 H 0.92970 0.78730 0.75710
C58 C 0.8722(8) 0.8815(7) 0.7836(5)
H48 H 0.89940 0.88840 0.82330
C59 C 0.8160(9) 0.9288(7) 0.7653(5)
H49 H 0.80310 0.96900 0.79280
C60 C 0.7750(7) 0.9211(5) 0.7064(4)
H50 H 0.73420 0.95530 0.69500
C61 C 0.8295(6) 0.8846(5) 0.5405(4)
C62 C 0.9191(7) 0.8866(5) 0.5572(5)
H51 H 0.93720 0.87700 0.59750
C63 C 0.9804(7) 0.9024(7) 0.5150(6)
H52 H 1.04090 0.90200 0.52610
C64 C 0.9554(8) 0.9189(6) 0.4565(6)
H53 H 0.99870 0.93040 0.42820
C65 C 0.8707(7) 0.9188(5) 0.4401(5)
H54 H 0.85310 0.92920 0.39990
C66 C 0.8090(6) 0.9033(5) 0.4825(4)
H55 H 0.74890 0.90570 0.47090
C67 C 0.7406(6) 0.7613(4) 0.5666(4)
C68 C 0.8043(7) 0.7242(5) 0.5323(4)
H56 H 0.85390 0.74920 0.51960
C69 C 0.7975(7) 0.6525(5) 0.5162(4)
H57 H 0.84290 0.62830 0.49400
C70 C 0.7229(8) 0.6156(5) 0.5329(5)
H58 H 0.71640 0.56650 0.52090
C71 C 0.6603(7) 0.6509(5) 0.5663(5)
H59 H 0.61020 0.62580 0.57810
C72 C 0.6677(7) 0.7223(5) 0.5836(4)
H60 H 0.62300 0.74550 0.60730
P5 P 0.31840(15) 0.78554(12) 0.51596(10)
N5 N 0.3943(4) 0.8316(4) 0.5456(3)
C73 C 0.2269(6) 0.7654(5) 0.5662(4)
C74 C 0.1407(7) 0.7562(6) 0.5470(5)
H61 H 0.12440 0.76070 0.50530
C75 C 0.0780(8) 0.7406(7) 0.5886(7)
H62 H 0.01860 0.73600 0.57480
C76 C 0.0977(10) 0.7316(7) 0.6485(7)
H63 H 0.05370 0.71950 0.67590
C77 C 0.1837(9) 0.7406(6) 0.6677(5)
H64 H 0.19990 0.73540 0.70940
C78 C 0.2477(7) 0.7573(5) 0.6261(5)
H65 H 0.30690 0.76310 0.64010
C79 C 0.2639(5) 0.8208(4) 0.4498(4)
C80 C 0.2086(6) 0.8807(5) 0.4616(4)
H66 H 0.19010 0.89400 0.50240
C81 C 0.1821(6) 0.9189(5) 0.4146(5)
H67 H 0.14820 0.96010 0.42360
C82 C 0.2040(7) 0.8985(6) 0.3536(5)
H68 H 0.18280 0.92360 0.32080
C83 C 0.2570(7) 0.8411(6) 0.3424(5)
H69 H 0.27410 0.82780 0.30130
C84 C 0.2862(6) 0.8022(5) 0.3885(4)
H70 H 0.32200 0.76220 0.37870
C85 C 0.3465(6) 0.6942(5) 0.4851(4)
C86 C 0.2884(6) 0.6512(5) 0.4459(4)
H71 H 0.23300 0.66870 0.43410
C87 C 0.3134(9) 0.5837(6) 0.4253(6)
H72 H 0.27410 0.55420 0.39990
C88 C 0.3924(9) 0.5590(5) 0.4405(6)
H73 H 0.40880 0.51280 0.42480
C89 C 0.4496(7) 0.5996(5) 0.4782(5)
H74 H 0.50490 0.58150 0.48940
C90 C 0.4262(6) 0.6661(5) 0.4996(4)
H75 H 0.46640 0.69420 0.52540
P6 P 0.58940(15) 0.91653(12) 0.34442(10)
N6 N 0.5476(4) 0.9490(3) 0.4045(3)
C91 C 0.5232(6) 0.9172(4) 0.2719(4)
C92 C 0.4360(6) 0.9351(4) 0.2759(4)
H76 H 0.41250 0.94820 0.31530
C93 C 0.3817(7) 0.9347(5) 0.2245(5)
H77 H 0.32180 0.94730 0.22870
C94 C 0.4146(9) 0.9161(5) 0.1673(5)
H78 H 0.37840 0.91710 0.13140
C95 C 0.5005(9) 0.8960(6) 0.1626(5)
H79 H 0.52270 0.88090 0.12310
C96 C 0.5544(7) 0.8970(5) 0.2126(4)
H80 H 0.61400 0.88390 0.20760
C97 C 0.6967(5) 0.9555(4) 0.3255(4)
C98 C 0.7191(6) 1.0202(4) 0.3562(4)
H81 H 0.68080 1.04120 0.38640
C99 C 0.7964(6) 1.0556(5) 0.3442(4)
H82 H 0.81000 1.10040 0.36540
C100 C 0.8534(6) 1.0242(5) 0.3006(4)
H83 H 0.90650 1.04760 0.29220
C101 C 0.8327(7) 0.9595(5) 0.2697(5)
H84 H 0.87160 0.93830 0.24000
C102 C 0.7552(6) 0.9251(5) 0.2819(4)
H85 H 0.74160 0.88040 0.26040
C103 C 0.6115(6) 0.8206(4) 0.3427(3)
C104 C 0.6895(6) 0.7942(5) 0.3634(4)
H86 H 0.74030 0.82370 0.36670
C105 C 0.6952(7) 0.7249(5) 0.3797(4)
H87 H 0.74900 0.70750 0.39460
C106 C 0.6213(8) 0.6822(5) 0.3735(4)
H88 H 0.62430 0.63520 0.38450
C107 C 0.5445(7) 0.7067(5) 0.3520(4)
H89 H 0.49450 0.67650 0.34790
C108 C 0.5380(6) 0.7749(5) 0.3359(4)
H90 H 0.48400 0.79100 0.32030
C109 C 0.8811(13) 0.8464(7) 0.1086(7)
C110 C 0.9702(13) 0.8662(5) 0.1168(7)
H91 H 0.99740 0.89290 0.08770
C111 C 1.0175(10) 0.8474(7) 0.1662(10)
C112 C 0.9831(16) 0.8101(8) 0.2102(7)
H92 H 1.01690 0.79830 0.24480
C113 C 0.8990(17) 0.7911(8) 0.2021(9)
H93 H 0.87380 0.76410 0.23180
C114 C 0.8467(10) 0.8076(8) 0.1543(11)
H94 H 0.78700 0.79280 0.15190
C115? C 0.815(2) 0.8629(14) 0.0661(11)
H95? H 0.76040 0.83930 0.07520
H96? H 0.83310 0.84680 0.02420
H97? H 0.80670 0.91410 0.06950
C116 C 1.106(2) 0.8673(13) 0.1922(15)
H98 H 1.13800 0.89390 0.16310
H99 H 1.13890 0.82440 0.19920
H100 H 1.10070 0.89650 0.23140
C117 C 0.4187(11) 0.8664(9) 0.7861(6)
C118 C 0.425(2) 0.7956(14) 0.7558(9)
H101 H 0.37130 0.76940 0.75260
C119 C 0.484(4) 0.7666(19) 0.7354(12)
H102 H 0.47760 0.72580 0.70700
C120 C 0.5664(16) 0.7953(11) 0.7551(7)
H103 H 0.61790 0.76850 0.74710
C121 C 0.5728(10) 0.8624(8) 0.7861(6)
H104 H 0.62840 0.88350 0.79650
C122 C 0.4981(9) 0.8972(7) 0.8010(5)
H105 H 0.50100 0.94330 0.82190
C123 C 0.3416(11) 0.9045(11) 0.8011(8)
H106 H 0.35740 0.95070 0.82230
H107 H 0.30590 0.87820 0.82820
H108 H 0.30810 0.91090 0.76330
C124? C 1.048(3) 0.5500(12) 0.485(2)
H109? H 1.07870 0.58870 0.46950
C125? C 1.096(5) 0.6105(16) 0.461(5)
H110? H 1.07020 0.62070 0.42130
H111? H 1.15790 0.59810 0.45560
H112? H 1.09180 0.65230 0.49070
C126? C 0.972(3) 0.525(2) 0.4447(10)
H113? H 0.96000 0.55030 0.40930
C127? C 0.953(6) 0.564(5) 0.389(3)
H114? H 0.99640 0.60260 0.38790
H115? H 0.89430 0.58440 0.39220
H116? H 0.95680 0.53180 0.35190
C128? C 0.917(2) 0.469(2) 0.4539(18)
H117? H 0.86730 0.44980 0.42960
C129? C 0.840(3) 0.439(5) 0.416(3)
H118? H 0.81450 0.39920 0.43520
H119? H 0.85890 0.42270 0.37430
H120? H 0.79510 0.47560 0.41320
C130 C 0.3868(8) 0.5653(6) 0.6885(6)
C131 C 0.4712(9) 0.5657(8) 0.6655(6)
H121 H 0.47960 0.56820 0.62220
C132 C 0.5432(8) 0.5623(7) 0.7051(8)
H122 H 0.60140 0.56260 0.68920
C133 C 0.5309(11) 0.5587(9) 0.7678(8)
H123 H 0.58070 0.55640 0.79520
C134 C 0.4466(13) 0.5584(14) 0.7908(6)
H124 H 0.43810 0.55580 0.83410
C135 C 0.3746(10) 0.5617(11) 0.7512(6)
H125 H 0.31630 0.56150 0.76700
C136 C 0.341(1) 0.5383(9) 0.6547(7)
H126 H 0.36310 0.54100 0.61310
H127 H 0.28360 0.56100 0.65810
H128 H 0.33510 0.48870 0.66280
C137 C 0.2510(9) 0.9850(7) 0.0226(6)
C138 C 0.3074(12) 0.9446(7) -0.0152(6)
H129 H 0.28930 0.89860 -0.03320
C139 C 0.3902(12) 0.9707(12) -0.0270(9)
H130 H 0.42920 0.94270 -0.05310
C140 C 0.4164(12) 1.0372(12) -0.0009(11)
H131 H 0.47350 1.05530 -0.00910
C141 C 0.3599(15) 1.0777(8) 0.0369(10)
H132 H 0.37800 1.12370 0.05480
C142 C 0.2772(13) 1.0516(6) 0.0486(7)
H133 H 0.23820 1.07950 0.07480
C143 C 0.2097(10) 0.9532(9) 0.0500(8)
H134 H 0.18970 0.91060 0.02460
H135 H 0.15870 0.98080 0.06430
H136 H 0.24350 0.93970 0.08570
N2A* N 0.9358(4) 0.4169(3) -0.1488(3)
Rb1A* Rb 1.03494(5) 0.32624(4) -0.08191(4)
N1A* N 1.1405(4) 0.4469(3) -0.0108(3)
Rb2A* Rb 1.18963(5) 0.59107(4) 0.05246(4)
Rb3A* Rb 1.01046(6) 0.53948(4) -0.07807(4)
P2A* P 0.88821(15) 0.40799(12) -0.21161(10)
C19A* C 0.8558(6) 0.4871(4) -0.2463(4)
C20A* C 0.8209(6) 0.5438(5) -0.2070(5)
H16A* H 0.81510 0.53920 -0.16430
C21A* C 0.7957(8) 0.6053(6) -0.2308(7)
H17A* H 0.77320 0.64290 -0.20400
C22A* C 0.8021(8) 0.6133(6) -0.2920(7)
H18A* H 0.78240 0.65590 -0.30700
C23A* C 0.8365(8) 0.5615(6) -0.3326(6)
H19A* H 0.84210 0.56760 -0.37510
C24A* C 0.8627(6) 0.4998(6) -0.3086(4)
H20A* H 0.88700 0.46370 -0.33610
C25A* C 0.9456(6) 0.3577(4) -0.2749(4)
C26A* C 1.0349(6) 0.3689(5) -0.2774(4)
H21A* H 1.06380 0.40070 -0.24720
C27A* C 1.0842(7) 0.3323(6) -0.3259(5)
H22A* H 1.14500 0.34210 -0.32920
C28A* C 1.0433(7) 0.2830(6) -0.3676(4)
H23A* H 1.07680 0.25650 -0.39770
C29A* C 0.9544(7) 0.2718(5) -0.3658(4)
H24A* H 0.92610 0.23860 -0.39510
C30A* C 0.9062(6) 0.3099(5) -0.3203(4)
H25A* H 0.84440 0.30330 -0.32020
C31A* C 0.7817(6) 0.3576(5) -0.2143(4)
C32A* C 0.7828(6) 0.2946(5) -0.1848(4)
H26A* H 0.83580 0.27930 -0.16690
C33A* C 0.7072(7) 0.2555(6) -0.1821(5)
H27A* H 0.70920 0.21230 -0.16360
C34A* C 0.6300(8) 0.2768(7) -0.2051(5)
H28A* H 0.57830 0.24920 -0.20220
C35A* C 0.6268(7) 0.3381(7) -0.2324(5)
H29A* H 0.57250 0.35390 -0.24790
C36A* C 0.7052(6) 0.3792(6) -0.2380(4)
H30A* H 0.70320 0.42130 -0.25830
N3A* N 0.9143(5) 0.3180(4) 0.0136(3)
P3A* P 0.86629(15) 0.28468(12) 0.0654(1)
C37A* C 0.9023(6) 0.1980(4) 0.0842(4)
C38A* C 0.8713(7) 0.1625(6) 0.1322(5)
H31A* H 0.83100 0.18510 0.16020
C39A* C 0.8982(8) 0.0946(6) 0.1399(6)
H32A* H 0.87490 0.07050 0.17230
C40A* C 0.9587(8) 0.0616(5) 0.1010(6)
H33A* H 0.97530 0.01440 0.10570
C41A* C 0.9937(8) 0.0961(6) 0.0566(6)
H34A* H 1.03770 0.07440 0.03120
C42A* C 0.9657(6) 0.1639(5) 0.0477(4)
H35A* H 0.99060 0.18760 0.01570
C43A* C 0.7470(6) 0.2660(4) 0.0531(4)
C44A* C 0.7159(6) 0.2539(5) -0.0078(4)
H36A* H 0.75660 0.25520 -0.04010
C45A* C 0.6283(7) 0.2400(5) -0.0233(4)
H37A* H 0.60900 0.23330 -0.06520
C46A* C 0.5687(6) 0.2362(5) 0.0251(5)
H38A* H 0.50850 0.22620 0.01600
C47A* C 0.5979(6) 0.2468(6) 0.0856(5)
H39A* H 0.55810 0.24330 0.11810
C48A* C 0.6844(6) 0.2624(5) 0.0987(4)
H40A* H 0.70270 0.27120 0.14070
C49A* C 0.8705(6) 0.3369(4) 0.1403(4)
C50A* C 0.8145(6) 0.3918(5) 0.1550(4)
H41A* H 0.76400 0.39650 0.12950
C51A* C 0.8287(9) 0.4405(5) 0.2053(5)
H42A* H 0.78890 0.47820 0.21390
C52A* C 0.9024(9) 0.4337(6) 0.2435(5)
H43A* H 0.91280 0.46640 0.27870
C53A* C 0.9580(7) 0.3809(6) 0.2300(4)
H44A* H 1.00870 0.37750 0.25550
C54A* C 0.9443(6) 0.3311(5) 0.1802(4)
H45A* H 0.98410 0.29320 0.17270
P1A* P 1.23028(14) 0.41187(11) -0.0090(1)
C1A* C 1.2706(5) 0.3678(4) -0.0831(4)
C2A* C 1.2338(6) 0.3905(5) -0.1364(4)
H1A* H 1.18780 0.42380 -0.13350
C3A* C 1.2642(7) 0.3646(5) -0.1951(4)
H2A* H 1.23820 0.37980 -0.23150
C4A* C 1.3309(7) 0.3175(6) -0.1989(5)
H3A* H 1.35100 0.29930 -0.23820
C5A* C 1.3691(6) 0.2964(5) -0.1470(5)
H4A* H 1.41670 0.26450 -0.14990
C6A* C 1.3379(6) 0.3219(5) -0.0888(4)
H5A* H 1.36470 0.30650 -0.05270
C7A* C 1.2430(6) 0.3422(4) 0.0424(4)
C8A* C 1.1710(6) 0.3069(5) 0.0616(4)
H6A* H 1.11480 0.31980 0.04710
C9A* C 1.1753(7) 0.2542(5) 0.1005(4)
H7A* H 1.12300 0.23150 0.11160
C10A* C 1.2537(8) 0.2346(5) 0.1231(5)
H8A* H 1.25690 0.19810 0.15000
C11A* C 1.3297(7) 0.2684(6) 0.1064(5)
H9A* H 1.38490 0.25590 0.12280
C12A* C 1.3249(6) 0.3203(5) 0.0660(4)
H10A* H 1.37750 0.34160 0.05380
C13A* C 1.3239(5) 0.4712(4) 0.0130(4)
C14A* C 1.3522(5) 0.4889(5) 0.0729(4)
H11A* H 1.33110 0.46210 0.10430
C15A* C 1.4102(6) 0.5443(5) 0.0893(5)
H12A* H 1.42900 0.55430 0.13110
C16A* C 1.4398(6) 0.5837(5) 0.0459(6)
H13A* H 1.47800 0.62260 0.05740
C17A* C 1.4156(6) 0.5684(5) -0.0149(5)
H14A* H 1.43810 0.59590 -0.04530
C18A* C 1.3575(6) 0.5122(5) -0.0320(4)
H15A* H 1.34060 0.50160 -0.07410
N5A* N 0.6057(4) 1.1684(4) 0.4544(3)
Rb4A* Rb 0.44487(6) 1.17622(4) 0.51768(4)
N4A* N 0.3476(4) 1.1040(4) 0.4174(3)
Rb5A* Rb 0.38583(5) 0.97437(4) 0.47497(4)
N6A* N 0.4524(4) 1.0510(3) 0.5955(3)
Rb6A* Rb 0.50817(6) 1.09671(4) 0.35713(4)
P4A* P 0.25942(15) 1.14212(12) 0.41093(11)
C55A* C 0.2056(6) 1.1368(5) 0.3352(4)
C56A* C 0.1483(7) 1.1864(6) 0.3140(4)
H46A* H 0.13560 1.22740 0.34050
C57A* C 0.1094(7) 1.1780(6) 0.2558(5)
H47A* H 0.07030 1.21270 0.24290
C58A* C 0.1278(8) 1.1185(7) 0.2164(5)
H48A* H 0.10060 1.11160 0.17670
C59A* C 0.1840(9) 1.0712(7) 0.2347(5)
H49A* H 0.19690 1.03100 0.20720
C60A* C 0.2250(7) 1.0789(5) 0.2936(4)
H50A* H 0.26580 1.04470 0.30500
C61A* C 0.1705(6) 1.1154(5) 0.4595(4)
C62A* C 0.0809(7) 1.1134(5) 0.4428(5)
H51A* H 0.06280 1.12300 0.40250
C63A* C 0.0196(7) 1.0976(7) 0.4850(6)
H52A* H -0.04090 1.09800 0.47390
C64A* C 0.0446(8) 1.0811(6) 0.5435(6)
H53A* H 0.00130 1.06960 0.57180
C65A* C 0.1293(7) 1.0812(5) 0.5599(5)
H54A* H 0.14690 1.07080 0.60010
C66A* C 0.1910(6) 1.0967(5) 0.5175(4)
H55A* H 0.25110 1.09430 0.52910
C67A* C 0.2594(6) 1.2387(4) 0.4334(4)
C68A* C 0.1957(7) 1.2758(5) 0.4677(4)
H56A* H 0.14610 1.25080 0.48040
C69A* C 0.2025(7) 1.3475(5) 0.4838(4)
H57A* H 0.15710 1.37170 0.50600
C70A* C 0.2771(8) 1.3844(5) 0.4671(5)
H58A* H 0.28360 1.43350 0.47910
C71A* C 0.3397(7) 1.3491(5) 0.4337(5)
H59A* H 0.38980 1.37420 0.42190
C72A* C 0.3323(7) 1.2777(5) 0.4164(4)
H60A* H 0.37700 1.25450 0.39270
P5A* P 0.68160(15) 1.21446(12) 0.48404(10)
C73A* C 0.7731(6) 1.2346(5) 0.4338(4)
C74A* C 0.8593(7) 1.2438(6) 0.4530(5)
H61A* H 0.87560 1.23930 0.49470
C75A* C 0.9220(8) 1.2594(7) 0.4114(7)
H62A* H 0.98140 1.26400 0.42520
C76A* C 0.9023(10) 1.2684(7) 0.3515(7)
H63A* H 0.94630 1.28050 0.32410
C77A* C 0.8163(9) 1.2594(6) 0.3323(5)
H64A* H 0.80010 1.26460 0.29060
C78A* C 0.7523(7) 1.2427(5) 0.3739(5)
H65A* H 0.69310 1.23690 0.35990
C79A* C 0.7361(5) 1.1792(4) 0.5502(4)
C80A* C 0.7914(6) 1.1193(5) 0.5384(4)
H66A* H 0.80990 1.10600 0.49760
C81A* C 0.8179(6) 1.0811(5) 0.5854(5)
H67A* H 0.85180 1.03990 0.57640
C82A* C 0.7960(7) 1.1015(6) 0.6464(5)
H68A* H 0.81720 1.07640 0.67920
C83A* C 0.7430(7) 1.1589(6) 0.6576(5)
H69A* H 0.72590 1.17220 0.69870
C84A* C 0.7138(6) 1.1978(5) 0.6115(4)
H70A* H 0.67800 1.23780 0.62130
C85A* C 0.6535(6) 1.3058(5) 0.5149(4)
C86A* C 0.7116(6) 1.3488(5) 0.5541(4)
H71A* H 0.76700 1.33130 0.56590
C87A* C 0.6866(9) 1.4163(6) 0.5747(6)
H72A* H 0.72590 1.44580 0.60010
C88A* C 0.6076(9) 1.4410(5) 0.5595(6)
H73A* H 0.59120 1.48720 0.57520
C89A* C 0.5504(7) 1.4004(5) 0.5218(5)
H74A* H 0.49510 1.41850 0.51060
C90A* C 0.5738(6) 1.3339(5) 0.5004(4)
H75A* H 0.53360 1.30580 0.47460
P6A* P 0.41060(15) 1.08347(12) 0.65558(10)
C91A* C 0.4768(6) 1.0828(4) 0.7281(4)
C92A* C 0.5640(6) 1.0649(4) 0.7241(4)
H76A* H 0.58750 1.05180 0.68470
C93A* C 0.6183(7) 1.0653(5) 0.7755(5)
H77A* H 0.67820 1.05270 0.77130
C94A* C 0.5854(9) 1.0839(5) 0.8327(5)
H78A* H 0.62160 1.08290 0.86860
C95A* C 0.4995(9) 1.1040(6) 0.8374(5)
H79A* H 0.47730 1.11910 0.87690
C96A* C 0.4456(7) 1.1030(5) 0.7874(4)
H80A* H 0.38600 1.11610 0.79240
C97A* C 0.3033(5) 1.0445(4) 0.6745(4)
C98A* C 0.2809(6) 0.9798(4) 0.6438(4)
H81A* H 0.31920 0.95880 0.61360
C99A* C 0.2036(6) 0.9444(5) 0.6558(4)
H82A* H 0.19000 0.89960 0.63460
C100A* C 0.1466(6) 0.9758(5) 0.6994(4)
H83A* H 0.09350 0.95240 0.70780
C101A* C 0.1673(7) 1.0405(5) 0.7303(5)
H84A* H 0.12840 1.06170 0.76000
C102A* C 0.2448(6) 1.0749(5) 0.7181(4)
H85A* H 0.25840 1.11960 0.73960
C103A* C 0.3885(6) 1.1794(4) 0.6573(3)
C104A* C 0.3105(6) 1.2058(5) 0.6366(4)
H86A* H 0.25970 1.17630 0.63330
C105A* C 0.3048(7) 1.2751(5) 0.6203(4)
H87A* H 0.25100 1.29250 0.60540
C106A* C 0.3787(8) 1.3178(5) 0.6265(4)
H88A* H 0.37570 1.36480 0.61550
C107A* C 0.4555(7) 1.2933(5) 0.6480(4)
H89A* H 0.50550 1.32350 0.65210
C108A* C 0.4620(6) 1.2251(5) 0.6641(4)
H90A* H 0.51600 1.20900 0.67970
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.77
H 0.23
N 1.22
P 0.76
Rb 1.61
|
1100240.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100240.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_1100240
loop_
_publ_author_name
T.Grob
K.Harms
K.Dehnicke
_journal_name_full Z.Anorg.Allg.Chem.
_journal_page_first 1065
_journal_paper_doi
10.1002/(SICI)1521-3749(200005)626:5<1065::AID-ZAAC1065>3.0.CO;2-T
_journal_volume 626
_journal_year 2000
_chemical_formula_moiety
;
C72 H60 Cs4 N4 P4,2(C7 H8),3.75(C6 H14)
;
_chemical_formula_sum 'C108.5 H128.5 Cs4 N4 P4'
_chemical_name_systematic
;
tetrakis(\m~3~-Triphenylphosphoraneiminato)-tetra-cesium toluene hexane solvat
e
;
_space_group_IT_number 203
_symmetry_cell_setting cubic
_symmetry_space_group_name_Hall '-F 2uv 2vw 3'
_symmetry_space_group_name_H-M 'F d -3 :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 26.7973(14)
_cell_length_b 26.7973(14)
_cell_length_c 26.7973(14)
_cell_volume 19243.015
_diffrn_ambient_temperature 123
_exptl_crystal_colour colorless.
_exptl_crystal_density_diffrn 1.48
_exptl_crystal_description prism
_refine_ls_R_factor_gt 4.05
_refine_ls_wR_factor_gt 4.05
_cod_original_sg_symbol_H-M 'F d -3'
_cod_database_code 1100240
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/4-x,1/4-y,z
3 x,1/4-y,1/4-z
4 1/4-x,y,1/4-z
5 z,x,y
6 y,z,x
7 1/4-z,1/4-x,y
8 1/4-y,z,1/4-x
9 z,1/4-x,1/4-y
10 1/4-y,1/4-z,x
11 1/4-z,x,1/4-y
12 y,1/4-z,1/4-x
13 x,1/2+y,1/2+z
14 z,1/2+x,1/2+y
15 y,1/2+z,1/2+x
16 1/2+x,y,1/2+z
17 1/2+z,x,1/2+y
18 1/2+y,z,1/2+x
19 1/2+x,1/2+y,z
20 1/2+z,1/2+x,y
21 1/2+y,1/2+z,x
22 -1/4+x,1/4+y,1/2-z
23 -x,1/4+y,1/4+z
24 -1/4+x,1/2-y,1/4+z
25 -1/4+z,1/4+x,1/2-y
26 -1/4+y,1/2-z,1/4+x
27 -z,1/4+x,1/4+y
28 -1/4+y,1/4+z,1/2-x
29 -1/4+z,1/2-x,1/4+y
30 -y,1/4+z,1/4+x
31 1/4+x,-1/4+y,1/2-z
32 1/2-x,-1/4+y,1/4+z
33 1/4+x,-y,1/4+z
34 1/4+z,-1/4+x,1/2-y
35 1/4+y,-z,1/4+x
36 1/2-z,-1/4+x,1/4+y
37 1/4+y,-1/4+z,1/2-x
38 1/4+z,-x,1/4+y
39 1/2-y,-1/4+z,1/4+x
40 1/4+x,1/4+y,-z
41 1/2-x,1/4+y,-1/4+z
42 1/4+x,1/2-y,-1/4+z
43 1/4+z,1/4+x,-y
44 1/4+y,1/2-z,-1/4+x
45 1/2-z,1/4+x,-1/4+y
46 1/4+y,1/4+z,-x
47 1/4+z,1/2-x,-1/4+y
48 1/2-y,1/4+z,-1/4+x
49 -x,-y,-z
50 -1/4+x,-1/4+y,-z
51 -x,-1/4+y,-1/4+z
52 -1/4+x,-y,-1/4+z
53 -z,-x,-y
54 -y,-z,-x
55 -1/4+z,-1/4+x,-y
56 -1/4+y,-z,-1/4+x
57 -z,-1/4+x,-1/4+y
58 -1/4+y,-1/4+z,-x
59 -1/4+z,-x,-1/4+y
60 -y,-1/4+z,-1/4+x
61 -x,-1/2-y,-1/2-z
62 -z,-1/2-x,-1/2-y
63 -y,-1/2-z,-1/2-x
64 -1/2-x,-y,-1/2-z
65 -1/2-z,-x,-1/2-y
66 -1/2-y,-z,-1/2-x
67 -1/2-x,-1/2-y,-z
68 -1/2-z,-1/2-x,-y
69 -1/2-y,-1/2-z,-x
70 1/4-x,-1/4-y,-1/2+z
71 x,-1/4-y,-1/4-z
72 1/4-x,-1/2+y,-1/4-z
73 1/4-z,-1/4-x,-1/2+y
74 1/4-y,-1/2+z,-1/4-x
75 z,-1/4-x,-1/4-y
76 1/4-y,-1/4-z,-1/2+x
77 1/4-z,-1/2+x,-1/4-y
78 y,-1/4-z,-1/4-x
79 -1/4-x,1/4-y,-1/2+z
80 -1/2+x,1/4-y,-1/4-z
81 -1/4-x,y,-1/4-z
82 -1/4-z,1/4-x,-1/2+y
83 -1/4-y,z,-1/4-x
84 -1/2+z,1/4-x,-1/4-y
85 -1/4-y,1/4-z,-1/2+x
86 -1/4-z,x,-1/4-y
87 -1/2+y,1/4-z,-1/4-x
88 -1/4-x,-1/4-y,z
89 -1/2+x,-1/4-y,1/4-z
90 -1/4-x,-1/2+y,1/4-z
91 -1/4-z,-1/4-x,y
92 -1/4-y,-1/2+z,1/4-x
93 -1/2+z,-1/4-x,1/4-y
94 -1/4-y,-1/4-z,x
95 -1/4-z,-1/2+x,1/4-y
96 -1/2+y,-1/4-z,1/4-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cs1 Cs 0.67919(1) 0.07081(1) 0.67919(1)
N1 N 0.68241(19) 0.18241(19) 0.68241(19)
P1 P 0.71549(8) 0.21549(8) 0.71549(8)
C1 C 0.7276(4) 0.1929(3) 0.7792(3)
C2 C 0.7733(5) 0.1988(4) 0.8050(4)
H1 H 0.79980 0.21690 0.79000
C3 C 0.7798(6) 0.1779(5) 0.8528(5)
H2 H 0.81110 0.17920 0.86960
C4 C 0.7398(8) 0.1561(7) 0.8737(6)
H3 H 0.74180 0.14850 0.90820
C5 C 0.6962(6) 0.1438(5) 0.8498(6)
H4 H 0.67190 0.12240 0.86430
C6 C 0.6901(4) 0.1655(4) 0.8015(4)
H5 H 0.65950 0.16090 0.78430
C7? C 0.7921(3) 0.0259(5) 0.7345(5)
H6? H 0.81840 0.04490 0.71960
C8? C 0.8289(3) 0.0525(5) 0.7137(5)
H7? H 0.86100 0.04170 0.72750
H8? H 0.82380 0.08800 0.72080
H9? H 0.82880 0.04720 0.67750
C9? C 0.75000 0.25000 1.00000
C10? C 0.8208(19) 0.3208(19) 0.9292(19)
C11? C 0.7189(9) 0.2189(9) 1.0311(9)
C12? C 0.8452(11) 0.2725(12) 0.9434(12)
C13? C 0.8454(18) 0.2913(17) 0.865(2)
Cs1A* Cs 0.57081(1) 0.17919(1) 0.67919(1)
N1A* N 0.56759(19) 0.06759(19) 0.68241(19)
N1B* N 0.68241(19) 0.06759(19) 0.56759(19)
Cs1B* Cs 0.67919(1) 0.17919(1) 0.57081(1)
N1C* N 0.56759(19) 0.18241(19) 0.56759(19)
Cs1C* Cs 0.57081(1) 0.07081(1) 0.57081(1)
P1B* P 0.71549(8) 0.03451(8) 0.53451(8)
C1B* C 0.7276(4) 0.0571(3) 0.4708(3)
C2B* C 0.7733(5) 0.0512(4) 0.4450(4)
H1B* H 0.79980 0.03310 0.46000
C3B* C 0.7798(6) 0.0721(5) 0.3972(5)
H2B* H 0.81110 0.07080 0.38040
C4B* C 0.7398(8) 0.0939(7) 0.3763(6)
H3B* H 0.74180 0.10150 0.34180
C5B* C 0.6962(6) 0.1062(5) 0.4002(6)
H4B* H 0.67190 0.12760 0.38570
C6B* C 0.6901(4) 0.0845(4) 0.4485(4)
H5B* H 0.65950 0.08910 0.46570
C1VV* C 0.7792(4) 0.0224(3) 0.5571(3)
C2VV* C 0.8050(5) -0.0233(4) 0.5512(4)
H1VV* H 0.79000 -0.04980 0.53310
C3VV* C 0.8528(6) -0.0298(5) 0.5721(5)
H2VV* H 0.86960 -0.06110 0.57080
C4VV* C 0.8737(8) 0.0102(7) 0.5939(6)
H3VV* H 0.90820 0.00820 0.60150
C5VV* C 0.8498(6) 0.0538(5) 0.6062(6)
H4VV* H 0.86430 0.07810 0.62760
C6VV* C 0.8015(4) 0.0599(4) 0.5845(4)
H5VV* H 0.78430 0.09050 0.58910
C1qq* C 0.6929(4) -0.0292(3) 0.5224(3)
C2qq* C 0.6988(5) -0.0550(4) 0.4767(4)
H1qq* H 0.71690 -0.04000 0.45020
C3qq* C 0.6779(6) -0.1028(5) 0.4702(5)
H2qq* H 0.67920 -0.11960 0.43890
C4qq* C 0.6561(8) -0.1237(7) 0.5102(6)
H3qq* H 0.64850 -0.15820 0.50820
C5qq* C 0.6438(6) -0.0998(5) 0.5538(6)
H4qq* H 0.62240 -0.11430 0.57810
C6qq* C 0.6655(4) -0.0515(4) 0.5599(4)
H5qq* H 0.66090 -0.03430 0.59050
P1A* P 0.53451(8) 0.03451(8) 0.71549(8)
C1A* C 0.5224(4) 0.0571(3) 0.7792(3)
C2A* C 0.4767(5) 0.0512(4) 0.8050(4)
H1A* H 0.45020 0.03310 0.79000
C3A* C 0.4702(6) 0.0721(5) 0.8528(5)
H2A* H 0.43890 0.07080 0.86960
C4A* C 0.5102(8) 0.0939(7) 0.8737(6)
H3A* H 0.50820 0.10150 0.90820
C5A* C 0.5538(6) 0.1062(5) 0.8498(6)
H4A* H 0.57810 0.12760 0.86430
C6A* C 0.5599(4) 0.0845(4) 0.8015(4)
H5A* H 0.59050 0.08910 0.78430
C1TT* C 0.4708(4) 0.0224(3) 0.6929(3)
C2TT* C 0.4450(5) -0.0233(4) 0.6988(4)
H1TT* H 0.46000 -0.04980 0.71690
C3TT* C 0.3972(6) -0.0298(5) 0.6779(5)
H2TT* H 0.38040 -0.06110 0.67920
C4TT* C 0.3763(8) 0.0102(7) 0.6561(6)
H3TT* H 0.34180 0.00820 0.64850
C5TT* C 0.4002(6) 0.0538(5) 0.6438(6)
H4TT* H 0.38570 0.07810 0.62240
C6TT* C 0.4485(4) 0.0599(4) 0.6655(4)
H5TT* H 0.46570 0.09050 0.66090
C1oo* C 0.5571(4) -0.0292(3) 0.7276(3)
C2oo* C 0.5512(5) -0.0550(4) 0.7733(4)
H1oo* H 0.53310 -0.04000 0.79980
C3oo* C 0.5721(6) -0.1028(5) 0.7798(5)
H2oo* H 0.57080 -0.11960 0.81110
C4oo* C 0.5939(8) -0.1237(7) 0.7398(6)
H3oo* H 0.60150 -0.15820 0.74180
C5oo* C 0.6062(6) -0.0998(5) 0.6962(6)
H4oo* H 0.62760 -0.11430 0.67190
C6oo* C 0.5845(4) -0.0515(4) 0.6901(4)
H5oo* H 0.58910 -0.03430 0.65950
P1C* P 0.53451(8) 0.21549(8) 0.53451(8)
C1C* C 0.5224(4) 0.1929(3) 0.4708(3)
C2C* C 0.4767(5) 0.1988(4) 0.4450(4)
H1C* H 0.45020 0.21690 0.46000
C3C* C 0.4702(6) 0.1779(5) 0.3972(5)
H2C* H 0.43890 0.17920 0.38040
C4C* C 0.5102(8) 0.1561(7) 0.3763(6)
H3C* H 0.50820 0.14850 0.34180
C5C* C 0.5538(6) 0.1438(5) 0.4002(6)
H4C* H 0.57810 0.12240 0.38570
C6C* C 0.5599(4) 0.1655(4) 0.4485(4)
H5C* H 0.59050 0.16090 0.46570
C1XX* C 0.4708(4) 0.2276(3) 0.5571(3)
C2XX* C 0.4450(5) 0.2733(4) 0.5512(4)
H1XX* H 0.46000 0.29980 0.53310
C3XX* C 0.3972(6) 0.2798(5) 0.5721(5)
H2XX* H 0.38040 0.31110 0.57080
C4XX* C 0.3763(8) 0.2398(7) 0.5939(6)
H3XX* H 0.34180 0.24180 0.60150
C5XX* C 0.4002(6) 0.1962(5) 0.6062(6)
H4XX* H 0.38570 0.17190 0.62760
C6XX* C 0.4485(4) 0.1901(4) 0.5845(4)
H5XX* H 0.46570 0.15950 0.58910
C1mm* C 0.5571(4) 0.2792(3) 0.5224(3)
C2mm* C 0.5512(5) 0.3050(4) 0.4767(4)
H1mm* H 0.53310 0.29000 0.45020
C3mm* C 0.5721(6) 0.3528(5) 0.4702(5)
H2mm* H 0.57080 0.36960 0.43890
C4mm* C 0.5939(8) 0.3737(7) 0.5102(6)
H3mm* H 0.60150 0.40820 0.50820
C5mm* C 0.6062(6) 0.3498(5) 0.5538(6)
H4mm* H 0.62760 0.36430 0.57810
C6mm* C 0.5845(4) 0.3015(4) 0.5599(4)
H5mm* H 0.58910 0.28430 0.59050
C1M* C 0.7792(4) 0.2276(3) 0.6929(3)
C2M* C 0.8050(5) 0.2733(4) 0.6988(4)
H1M* H 0.79000 0.29980 0.71690
C3M* C 0.8528(6) 0.2798(5) 0.6779(5)
H2M* H 0.86960 0.31110 0.67920
C4M* C 0.8737(8) 0.2398(7) 0.6561(6)
H3M* H 0.90820 0.24180 0.64850
C5M* C 0.8498(6) 0.1962(5) 0.6438(6)
H4M* H 0.86430 0.17190 0.62240
C6M* C 0.8015(4) 0.1901(4) 0.6655(4)
H5M* H 0.78430 0.15950 0.66090
C1T* C 0.6929(4) 0.2792(3) 0.7276(3)
C2T* C 0.6988(5) 0.3050(4) 0.7733(4)
H1T* H 0.71690 0.29000 0.79980
C3T* C 0.6779(6) 0.3528(5) 0.7798(5)
H2T* H 0.67920 0.36960 0.81110
C4T* C 0.6561(8) 0.3737(7) 0.7398(6)
H3T* H 0.64850 0.40820 0.74180
C5T* C 0.6438(6) 0.3498(5) 0.6962(6)
H4T* H 0.62240 0.36430 0.67190
C6T* C 0.6655(4) 0.3015(4) 0.6901(4)
H5T* H 0.66090 0.28430 0.65950
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.69
H 0.23
Cs 1.82
N 0.74
P 1.05
|
1100241.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100241.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_1100241
loop_
_publ_author_name
T.Grob
K.Harms
K.Dehnicke
_journal_name_full Z.Anorg.Allg.Chem.
_journal_page_first 1065
_journal_paper_doi
10.1002/(SICI)1521-3749(200005)626:5<1065::AID-ZAAC1065>3.0.CO;2-T
_journal_volume 626
_journal_year 2000
_chemical_formula_moiety
;
C72 H60 Cs4 N4 P4,2(C7 H8)
;
_chemical_formula_sum 'C86 H76 Cs4 N4 P4'
_chemical_name_systematic
;
tetrakis(\m~3~-Triphenylphosphoraneiminato)-tetra-cesium toluene solvate
;
_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
_cell_angle_beta 91.055(6)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 14.1888(8)
_cell_length_b 22.5891(10)
_cell_length_c 24.9759(11)
_cell_volume 8003.724
_diffrn_ambient_temperature 193
_exptl_crystal_colour colorless.
_exptl_crystal_density_diffrn 1.511
_exptl_crystal_description prism
_refine_ls_R_factor_gt 2.78
_refine_ls_wR_factor_gt 2.78
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 1100241
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,1/2+z
3 -x,-y,-z
4 -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
Cs1 Cs 0.50112(1) 0.47628(1) 0.14608(1)
Cs2 Cs 0.33959(2) 0.51562(1) 0.27231(1)
Cs3 Cs 0.30801(2) 0.34063(1) 0.18923(1)
Cs4 Cs 0.53258(2) 0.37363(1) 0.29731(1)
P1 P 0.61665(6) 0.55226(4) 0.26827(4)
N1 N 0.5563(2) 0.49632(13) 0.26289(14)
C1 C 0.5833(2) 0.60473(16) 0.32131(16)
C2 C 0.5374(3) 0.5803(2) 0.3648(2)
H1 H 0.520(3) 0.538(2) 0.361(2)
C3 C 0.5134(4) 0.6150(3) 0.4077(2)
H2 H 0.484(3) 0.599(2) 0.436(2)
C4 C 0.5345(4) 0.6749(2) 0.4083(2)
H3 H 0.508(4) 0.700(2) 0.437(2)
C5 C 0.5770(3) 0.6999(2) 0.3655(2)
H4 H 0.589(3) 0.742(2) 0.363(2)
C6 C 0.6017(3) 0.66530(18) 0.32198(19)
H5 H 0.629(3) 0.6848(17) 0.2905(17)
C7 C 0.6187(2) 0.59875(15) 0.20782(16)
C8 C 0.5412(3) 0.63420(17) 0.19471(19)
H6 H 0.494(3) 0.6402(18) 0.2204(18)
C9 C 0.5311(3) 0.6600(2) 0.14485(19)
H7 H 0.485(3) 0.688(2) 0.1394(18)
C10 C 0.5985(3) 0.6514(2) 0.1066(2)
H8 H 0.594(3) 0.670(2) 0.074(2)
C11 C 0.6752(3) 0.6163(2) 0.11817(19)
H9 H 0.721(3) 0.616(2) 0.091(2)
C12 C 0.6860(3) 0.59073(18) 0.16810(18)
H10 H 0.740(3) 0.5662(18) 0.1772(17)
C13 C 0.7429(2) 0.54273(16) 0.28424(15)
C14 C 0.8073(3) 0.58882(18) 0.28915(17)
H11 H 0.783(3) 0.6266(18) 0.2842(16)
C15 C 0.9002(3) 0.5786(2) 0.3033(2)
H12 H 0.946(3) 0.6084(19) 0.3089(18)
C16 C 0.9325(3) 0.5217(2) 0.31147(19)
H13 H 1.002(3) 0.515(2) 0.3207(19)
C17 C 0.8699(3) 0.4753(2) 0.3062(2)
H14 H 0.891(3) 0.435(2) 0.3089(19)
C18 C 0.7765(3) 0.48569(19) 0.29316(19)
H15 H 0.736(3) 0.455(2) 0.2876(19)
P2 P 0.59550(6) 0.30697(4) 0.15707(4)
N2 N 0.5111(2) 0.34830(13) 0.16441(14)
C19 C 0.6258(2) 0.26272(15) 0.21674(16)
C20 C 0.7107(3) 0.26535(18) 0.24593(18)
H16 H 0.761(3) 0.2899(18) 0.2355(17)
C21 C 0.7209(3) 0.2393(2) 0.2959(2)
H17 H 0.782(3) 0.2414(19) 0.3164(19)
C22 C 0.6457(3) 0.2091(2) 0.3176(2)
H18 H 0.661(4) 0.190(2) 0.353(2)
C23 C 0.5617(4) 0.20502(18) 0.2893(2)
H19 H 0.517(3) 0.184(2) 0.304(2)
C24 C 0.5519(3) 0.23101(17) 0.23962(19)
H20 H 0.493(3) 0.2260(18) 0.2207(18)
C25 C 0.5836(3) 0.24868(16) 0.10594(17)
C26 C 0.6392(4) 0.19854(19) 0.1035(2)
H21 H 0.691(3) 0.194(2) 0.127(2)
C27 C 0.6203(5) 0.1546(2) 0.0647(3)
H22 H 0.664(3) 0.123(2) 0.065(2)
C28 C 0.5460(5) 0.1625(3) 0.0289(3)
H23 H 0.528(4) 0.131(3) 0.001(2)
C29 C 0.4919(4) 0.2122(3) 0.0299(3)
H24 H 0.430(5) 0.216(3) 0.000(3)
C30 C 0.5104(3) 0.2545(2) 0.0689(2)
H25 H 0.469(3) 0.289(2) 0.0673(18)
C31 C 0.7084(2) 0.34364(15) 0.14147(16)
C32 C 0.7304(3) 0.39450(17) 0.17025(18)
H26 H 0.696(3) 0.4076(16) 0.1976(17)
C33 C 0.8092(3) 0.42877(18) 0.15806(19)
H27 H 0.826(3) 0.4618(19) 0.1799(17)
C34 C 0.8651(3) 0.41315(19) 0.11605(19)
H28 H 0.920(3) 0.4390(17) 0.1069(16)
C35 C 0.8448(3) 0.3625(2) 0.08713(19)
H29 H 0.885(3) 0.3539(18) 0.0617(18)
C36 C 0.7674(3) 0.32771(19) 0.09976(18)
H30 H 0.757(2) 0.2955(17) 0.0820(16)
P3 P 0.23606(6) 0.48108(4) 0.10720(4)
N3 N 0.2876(2) 0.47614(14) 0.16121(13)
C37 C 0.2950(2) 0.52117(17) 0.05291(16)
C38 C 0.3516(3) 0.56898(19) 0.0669(2)
H31 H 0.359(3) 0.577(2) 0.103(2)
C39 C 0.3982(3) 0.6014(2) 0.0281(2)
H32 H 0.435(3) 0.634(2) 0.042(2)
C40 C 0.3890(3) 0.5865(2) -0.0245(2)
H33 H 0.423(4) 0.605(3) -0.047(2)
C41 C 0.3316(3) 0.5407(2) -0.0397(2)
H34 H 0.324(3) 0.529(2) -0.079(2)
C42 C 0.2847(3) 0.5084(2) -0.00134(18)
H35 H 0.238(3) 0.473(2) -0.014(2)
C43 C 0.2083(3) 0.40960(17) 0.07444(16)
C44 C 0.2784(3) 0.3766(2) 0.04960(19)
H36 H 0.336(2) 0.3960(15) 0.0422(14)
C45 C 0.2635(4) 0.3190(2) 0.0338(2)
H37 H 0.310(4) 0.298(2) 0.015(2)
C46 C 0.1776(4) 0.2927(2) 0.0423(2)
H38 H 0.167(3) 0.250(2) 0.0345(19)
C47 C 0.1084(4) 0.3236(2) 0.0677(3)
H39 H 0.053(3) 0.306(2) 0.0751(18)
C48 C 0.1233(3) 0.3816(2) 0.0831(2)
H40 H 0.081(3) 0.403(2) 0.1038(19)
C49 C 0.1195(2) 0.51776(16) 0.10572(16)
C50 C 0.0763(3) 0.52771(19) 0.15435(19)
H41 H 0.105(3) 0.5151(17) 0.1815(17)
C51 C -0.0108(3) 0.5552(2) 0.1566(2)
H42 H -0.038(3) 0.5560(19) 0.188(2)
C52 C -0.0555(3) 0.5736(2) 0.1107(2)
H43 H -0.118(4) 0.597(2) 0.111(2)
C53 C -0.0141(3) 0.5645(2) 0.0617(2)
H44 H -0.048(3) 0.5793(19) 0.0305(19)
C54 C 0.0732(3) 0.53690(19) 0.05954(19)
H45 H 0.100(3) 0.5300(18) 0.0273(19)
P4 P 0.24492(7) 0.37034(4) 0.33942(4)
N4 N 0.3277(2) 0.38749(14) 0.30419(14)
C55 C 0.2058(3) 0.42561(18) 0.38877(18)
C56 C 0.2741(5) 0.4583(3) 0.4147(3)
H46 H 0.334(3) 0.455(2) 0.408(2)
C57 C 0.2526(7) 0.5012(4) 0.4524(4)
H47 H 0.315(6) 0.530(4) 0.465(4)
C58 C 0.1603(7) 0.5115(4) 0.4643(4)
H48 H 0.149(6) 0.544(4) 0.490(4)
C59 C 0.0914(5) 0.4823(3) 0.4379(3)
H49 H 0.021(4) 0.488(2) 0.441(2)
C60 C 0.1134(4) 0.4394(2) 0.4001(2)
H50 H 0.064(3) 0.417(2) 0.384(2)
C61 C 0.1326(2) 0.35541(16) 0.30317(17)
C62 C 0.1104(3) 0.3914(2) 0.25995(19)
H51 H 0.145(3) 0.415(2) 0.250(2)
C63 C 0.0312(3) 0.3828(2) 0.2281(2)
H52 H 0.021(3) 0.408(2) 0.201(2)
C64 C -0.0279(3) 0.3371(2) 0.2385(3)
H53 H -0.079(3) 0.331(2) 0.219(2)
C65 C -0.0099(4) 0.3004(2) 0.2817(3)
H54 H -0.049(4) 0.267(3) 0.288(2)
C66 C 0.0696(3) 0.3097(2) 0.3136(3)
H55 H 0.077(3) 0.285(2) 0.340(2)
C67 C 0.2600(3) 0.30434(17) 0.38209(16)
C68 C 0.3305(3) 0.2645(2) 0.3689(2)
H56 H 0.366(3) 0.2727(18) 0.3370(18)
C69 C 0.3471(4) 0.2142(2) 0.3996(2)
H57 H 0.400(3) 0.187(2) 0.3924(19)
C70 C 0.2930(4) 0.2031(3) 0.4437(2)
H58 H 0.306(3) 0.166(2) 0.463(2)
C71 C 0.2241(5) 0.2419(3) 0.4571(2)
H59 H 0.187(4) 0.236(2) 0.487(2)
C72 C 0.2079(4) 0.2926(2) 0.4270(2)
H60 H 0.150(3) 0.320(2) 0.436(2)
C73 C 0.2049(9) 0.6488(4) 0.3309(4)
C74 C 0.1645(4) 0.6323(3) 0.2775(4)
H61 H 0.10780 0.61010 0.27460
C75 C 0.2104(5) 0.6497(3) 0.2335(3)
H62 H 0.18500 0.63940 0.19930
C76 C 0.2885(5) 0.6801(3) 0.2361(4)
H63 H 0.31790 0.69190 0.20390
C77 C 0.3269(6) 0.6946(3) 0.2820(4)
H64 H 0.38430 0.71620 0.28120
C78 C 0.2948(7) 0.6824(3) 0.3278(4)
H65 H 0.32750 0.69460 0.35950
C79 C 0.1863(16) 0.6433(7) 0.3834(8)
H66 H 0.24470 0.63460 0.40330
H67 H 0.14110 0.61110 0.38840
H68 H 0.15940 0.68040 0.39650
C80 C 0.7068(7) 0.3655(6) 0.4223(3)
C81 C 0.661(1) 0.3170(5) 0.4292(3)
H69 H 0.69400 0.28050 0.42650
C82 C 0.5708(11) 0.3156(5) 0.4398(3)
H70 H 0.54010 0.27860 0.44410
C83 C 0.5200(7) 0.3678(7) 0.4447(3)
H71 H 0.45470 0.36690 0.45260
C84 C 0.5652(10) 0.4206(5) 0.4380(3)
H72 H 0.53180 0.45690 0.44120
C85 C 0.6626(10) 0.4207(5) 0.4263(3)
H73 H 0.69640 0.45660 0.42140
C86 C 0.8095(9) 0.3613(6) 0.4110(5)
H74 H 0.82830 0.31960 0.40970
H75 H 0.84570 0.38160 0.43940
H76 H 0.82210 0.38010 0.37650
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cs 1.77
N 1.13
P 0.87
|
1100242.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100242.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_1100242
loop_
_publ_author_name
'Hoffmann, Reinhard W.'
'H\"olzer, Bettina'
'Knopff, Oliver'
'Harms, Klaus'
_publ_section_title
;
Asymmetric Synthesis of a Chiral Secondary Grignard Reagent
;
_journal_coden_ASTM ACIEF5
_journal_issue 17
_journal_name_full 'Angewandte Chemie, International Edition'
_journal_page_first 3072
_journal_page_last 3074
_journal_paper_doi
10.1002/1521-3773(20000901)39:17<3072::AID-ANIE3072>3.0.CO;2-4
_journal_volume 39
_journal_year 2000
_chemical_formula_moiety 'C17 H19 N1 S1'
_chemical_formula_sum 'C17 H19 N S'
_chemical_name_systematic N-Phenyl-2-benzylthiobutanamide
_space_group_IT_number 4
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall 'P 2yb'
_symmetry_space_group_name_H-M 'P 1 21 1'
_cell_angle_alpha 90
_cell_angle_beta 119.00(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.560(5)
_cell_length_b 18.546(7)
_cell_length_c 9.671(3)
_cell_volume 1499.681
_diffrn_ambient_temperature 213
_exptl_crystal_colour colorless.
_exptl_crystal_density_diffrn 1.193
_exptl_crystal_description prism
_refine_ls_R_factor_gt 5.82
_refine_ls_wR_factor_gt 5.82
_cod_original_sg_symbol_H-M 'P 21'
_cod_original_formula_sum 'C17 H19 N1 S1'
_cod_database_code 1100242
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
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
S1 S 0.55338(16) 0.72102(6) 0.71858(13)
C1 C 0.5267(6) 0.7101(3) 0.8731(5)
C2 C 0.6172(5) 0.7553(2) 1.0217(4)
H1 H 0.54170 0.74750 1.06290
H2? H 0.67570 0.78870 0.98790
C3 C 0.5889(5) 0.8336(2) 0.9945(4)
H3 H 0.64450 0.85720 1.09800
H4 H 0.64200 0.84930 0.93480
C4? C 0.5247(5) 0.8034(2) 0.0515(4)
H5? H 0.59420 0.82920 0.14970
H6? H 0.44710 0.77600 0.06900
C5 C 0.4288(4) 0.8620(2) 0.9145(4)
H7 H 0.43290 0.91400 0.90720
H8 H 0.37400 0.84950 0.97330
H9 H 0.37160 0.84160 0.80910
H10? H 0.36890 0.89360 0.94660
H11? H 0.35560 0.83730 0.81760
H12? H 0.50410 0.89020 0.89690
C6 C 0.7506(4) 0.7148(2) 1.1462(4)
H13 H 0.82720 0.70330 1.10950
H14 H 0.70930 0.66900 1.16260
C7 C 0.8385(5) 0.7537(2) 1.3038(5)
C8 C 0.7897(5) 0.7475(3) 1.4175(5)
H15 H 0.70180 0.71800 1.39710
C9 C 0.8675(5) 0.7836(3) 1.5590(5)
H16 H 0.83260 0.77900 1.63420
C10 C 0.9967(6) 0.8265(3) 1.5898(5)
H17 H 1.05090 0.85110 1.68660
C11 C 1.0462(6) 0.8332(3) 1.4793(6)
H18 H 1.13430 0.86260 1.50040
C12 C 0.9674(5) 0.7970(3) 1.3370(5)
H19 H 1.00250 0.80210 1.26200
N1 N 0.4284(5) 0.6609(2) 0.8798(5)
H20 H 0.406(11) 0.662(5) 0.960(11)
C13 C 0.3254(5) 0.6122(3) 0.7556(5)
C14 C 0.3463(5) 0.5398(3) 0.7799(5)
H21 H 0.42790 0.52170 0.87610
C15 C 0.2464(6) 0.4934(3) 0.6617(6)
H22 H 0.26130 0.44330 0.67700
C16 C 0.1239(6) 0.5198(3) 0.5204(6)
H23 H 0.05670 0.48810 0.43960
C17 C 0.1021(6) 0.5937(3) 0.5000(6)
H24 H 0.01790 0.61210 0.40580
C18 C 0.2030(6) 0.6402(3) 0.6169(6)
H25 H 0.18890 0.69030 0.60270
S2 S 0.52959(15) 0.56360(6) 0.21718(13)
C19 C 0.4980(5) 0.5782(2) 0.3696(5)
C20 C 0.5836(4) 0.5360(2) 0.5224(4)
H26 H 0.52450 0.54240 0.58200
C21 C 0.5885(5) 0.4563(2) 0.4910(5)
H27 H 0.65240 0.43140 0.59190
H28 H 0.64180 0.44970 0.42720
C22 C 0.4231(5) 0.4218(3) 0.4054(6)
H29 H 0.43350 0.37140 0.38480
H30 H 0.35850 0.44660 0.30600
H31 H 0.37210 0.42540 0.47080
C23 C 0.7544(5) 0.5664(3) 0.6232(5)
H32 H 0.81580 0.55810 0.56790
H33 H 0.74800 0.61860 0.63490
C24 C 0.8413(4) 0.5325(2) 0.7851(5)
C25 C 0.7887(5) 0.5439(3) 0.8947(5)
H34 H 0.69920 0.57350 0.86760
C26 C 0.8659(5) 0.5125(3) 1.0423(5)
H35 H 0.82770 0.52010 1.11420
C27 C 0.9980(5) 0.4703(3) 1.0847(5)
H36 H 1.05110 0.44930 1.18580
C28 C 1.0528(5) 0.4588(3) 0.9780(5)
H37 H 1.14350 0.43000 1.00610
C29 C 0.9738(5) 0.4899(3) 0.8304(5)
H38 H 1.01180 0.48160 0.75850
N2 N 0.4024(4) 0.63021(19) 0.3731(4)
H39 H 0.416(4) 0.6395(17) 0.483(4)
C30 C 0.3050(5) 0.6789(2) 0.2481(5)
C31 C 0.3238(5) 0.7517(3) 0.2756(5)
H40 H 0.40330 0.76920 0.37360
C32 C 0.2241(5) 0.7998(3) 0.1571(5)
H41 H 0.23510 0.84980 0.17540
C33 C 0.1107(6) 0.7734(3) 0.0149(5)
H42 H 0.04340 0.80580 -0.06440
C34 C 0.0931(6) 0.7022(3) -0.0146(6)
H43 H 0.01560 0.68540 -0.11440
C35 C 0.1895(6) 0.6530(3) 0.1027(6)
H44 H 0.17620 0.60320 0.08320
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
S 1.02
|
1100243.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 16:31:24 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177559 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100243.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_1100243
loop_
_publ_author_name
'Bach, Thorsten'
'Brummerhop, Harm'
'Harms, Klaus'
_publ_section_title
;
The Synthesis of (+)-Preussin and Related Pyrrolidinols by
Diastereoselective Patern\`o-B\"uchi Reactions of Chiral
2-Substituted 2,3-Dihydropyrroles
;
_journal_coden_ASTM CEUJED
_journal_issue 20
_journal_name_full 'Chemistry - A European Journal'
_journal_page_first 3838
_journal_page_last 3848
_journal_paper_doi
10.1002/1521-3765(20001016)6:20<3838::aid-chem3838>3.0.co;2-1
_journal_volume 6
_journal_year 2000
_chemical_formula_moiety 'C16 H23 N1 O3'
_chemical_formula_sum 'C16 H23 N O3'
_chemical_name_systematic
;
(2SR,3SR)-N-t-Butoxycarbonyl-2-benzyl-3-pyrrolidinol
;
_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 96.045(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 13.3180(4)
_cell_length_b 6.8360(2)
_cell_length_c 17.3181(11)
_cell_volume 1567.905
_diffrn_ambient_temperature 213
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 1.175
_exptl_crystal_description plate
_exptl_crystal_preparation pentane
_refine_ls_R_factor_gt 3.97
_refine_ls_wR_factor_gt 3.97
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_original_formula_sum 'C16 H23 N1 O3'
_cod_database_code 1100243
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 0.40611(8) 1.27419(16) 0.09108(6)
C1 C 0.38072(11) 1.47911(19) 0.10366(8)
H1 H 0.3387(11) 1.526(2) 0.0593(9)
C2 C 0.48648(11) 1.5725(2) 0.11043(9)
H2 H 0.5054(12) 1.592(2) 0.0564(10)
O1 O 0.49444(9) 1.75300(15) 0.15046(7)
H3 H 0.4549(17) 1.842(4) 0.1183(14)
C3 C 0.55396(12) 1.4197(2) 0.15321(10)
H4 H 0.6245(15) 1.435(3) 0.1416(11)
H5 H 0.5525(13) 1.444(2) 0.2108(11)
C4 C 0.50816(11) 1.2242(2) 0.12602(10)
H6 H 0.5432(13) 1.159(3) 0.0863(10)
H7 H 0.5044(14) 1.134(3) 0.1708(11)
O2 O 0.37615(7) 0.97120(14) 0.04191(6)
C5 C 0.35087(10) 1.14262(19) 0.04750(7)
O3 O 0.26748(7) 1.22177(14) 0.01053(6)
C6 C 0.19413(10) 1.1037(2) -0.03936(8)
C7 C 0.11635(15) 1.2567(3) -0.06738(13)
H8 H 0.0886(15) 1.315(3) -0.0229(13)
H9 H 0.1515(17) 1.366(4) -0.0970(15)
H10 H 0.0601(15) 1.199(3) -0.1012(11)
C8 C 0.14888(14) 0.9475(3) 0.00792(11)
H11 H 0.1236(16) 1.008(3) 0.0551(14)
H12 H 0.2030(16) 0.847(3) 0.0258(12)
H13 H 0.0940(15) 0.887(3) -0.0264(12)
C9 C 0.24392(14) 1.0185(4) -0.1068(1)
H14 H 0.1910(15) 0.972(3) -0.1460(11)
H15 H 0.2887(19) 1.118(4) -0.1260(15)
H16 H 0.2859(15) 0.903(3) -0.0876(12)
C10 C 0.32874(13) 1.5087(3) 0.17791(10)
H17 H 0.3799(14) 1.475(3) 0.2230(11)
H18 H 0.3097(14) 1.649(3) 0.1807(12)
C11 C 0.23566(11) 1.3863(2) 0.18248(8)
C12 C 0.13990(13) 1.4575(3) 0.15759(10)
H19 H 0.1334(14) 1.593(3) 0.1353(12)
C13 C 0.05486(13) 1.3444(3) 0.16451(11)
H20 H -0.0123(18) 1.392(3) 0.1455(14)
C14 C 0.06355(14) 1.1607(3) 0.19579(10)
H21 H 0.0039(15) 1.077(3) 0.2024(12)
C15 C 0.15800(16) 1.0875(3) 0.21988(10)
H22 H 0.1648(15) 0.964(3) 0.2412(12)
C16 C 0.24316(13) 1.1987(3) 0.21318(9)
H23 H 0.3115(14) 1.156(3) 0.2317(10)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
|
1100244.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 16:31:24 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177559 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100244.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_1100244
loop_
_publ_author_name
'Bach, Thorsten'
'Brummerhop, Harm'
'Harms, Klaus'
_publ_section_title
;
The Synthesis of (+)-Preussin and Related Pyrrolidinols by
Diastereoselective Patern\`o-B\"uchi Reactions of Chiral
2-Substituted 2,3-Dihydropyrroles
;
_journal_coden_ASTM CEUJED
_journal_issue 20
_journal_name_full 'Chemistry - A European Journal'
_journal_page_first 3838
_journal_page_last 3848
_journal_paper_doi
10.1002/1521-3765(20001016)6:20<3838::aid-chem3838>3.0.co;2-1
_journal_volume 6
_journal_year 2000
_chemical_formula_moiety 'C19 H23 N1 O1'
_chemical_formula_sum 'C19 H23 N O'
_chemical_melting_point 352.15
_chemical_name_systematic
;
(2S,3S,5R)-N-Methyl-2,5-dibenzyl-3-pyrrolidinol
;
_space_group_IT_number 4
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall 'P 2yb'
_symmetry_space_group_name_H-M 'P 1 21 1'
_cell_angle_alpha 90
_cell_angle_beta 107.81(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 11.657(2)
_cell_length_b 5.3217(11)
_cell_length_c 13.483(3)
_cell_volume 796.334
_diffrn_ambient_temperature 193
_exptl_crystal_colour colorless.
_exptl_crystal_density_diffrn 1.174
_exptl_crystal_description 'thin elogated platelet'
_refine_ls_R_factor_gt 6.44
_refine_ls_wR_factor_gt 6.44
_cod_original_sg_symbol_H-M 'P 21'
_cod_original_formula_sum 'C19 H23 N1 O1'
_cod_database_code 1100244
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
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 0.7620(4) 0.3580(8) 0.4967(3)
O1 O 0.5186(4) 0.6085(9) 0.4628(3)
H1 H 0.487(6) 0.704(12) 0.480(5)
C1 C 0.6943(5) 0.5304(9) 0.4118(4)
H2 H 0.75490 0.62950 0.38930
C2 C 0.6323(4) 0.7114(11) 0.4678(4)
H3 H 0.62300 0.88190 0.43510
C3 C 0.7177(5) 0.7202(11) 0.5795(4)
H4 H 0.67460 0.67210 0.62960
H5 H 0.75100 0.89140 0.59690
C4 C 0.8190(5) 0.5315(9) 0.5835(4)
H6 H 0.88660 0.62200 0.56790
C5 C 0.6136(5) 0.3969(10) 0.3162(4)
H7 H 0.55510 0.29000 0.33670
H8 H 0.66330 0.28660 0.28660
C6 C 0.5456(5) 0.5855(11) 0.2336(3)
C7 C 0.4243(6) 0.6132(12) 0.2114(4)
H9 H 0.38190 0.51240 0.24670
C8 C 0.3613(6) 0.7882(12) 0.1374(5)
H10 H 0.27660 0.80560 0.12250
C9 C 0.4224(7) 0.9355(12) 0.0861(4)
H11 H 0.38070 1.05770 0.03680
C10 C 0.5427(7) 0.9033(13) 0.1071(4)
H12 H 0.58490 1.00100 0.07070
C11 C 0.6054(5) 0.7313(11) 0.1804(4)
H13 H 0.68990 0.71330 0.19430
C12 C 0.8682(5) 0.3966(11) 0.6892(4)
H14 H 0.80040 0.33330 0.71200
H15 H 0.91810 0.25120 0.68210
C13 C 0.9438(5) 0.5785(11) 0.7699(4)
C14 C 1.0645(6) 0.5990(13) 0.7852(4)
H16 H 1.10170 0.49070 0.74810
C15 C 1.1355(6) 0.7769(14) 0.8547(5)
H17 H 1.21950 0.79070 0.86440
C16 C 1.0796(7) 0.9302(13) 0.9082(5)
H18 H 1.12580 1.05140 0.95550
C17 C 0.9615(7) 0.9113(13) 0.8948(4)
H19 H 0.92470 1.01960 0.93220
C18 C 0.8919(6) 0.7342(12) 0.8265(4)
H20 H 0.80840 0.72020 0.81860
C19 C 0.8512(5) 0.2117(12) 0.4657(4)
H21 H 0.89710 0.10730 0.52420
H22 H 0.90610 0.32570 0.44540
H23 H 0.81020 0.10370 0.40660
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
|
1100245.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 05:04:41 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176887 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100245.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_1100245
loop_
_publ_author_name
'Bach, Thorsten'
'Schlummer, Bj\"orn'
'Harms, Klaus'
_publ_section_title
;
Intramolecular Iron(II)-Catalyzed Addition Reactions of
Propargyloxycarbonyl Azides
;
_journal_coden_ASTM SYNLES
_journal_issue 9
_journal_name_full Synlett
_journal_page_first 1330
_journal_page_last 1332
_journal_paper_doi 10.1055/s-2000-7129
_journal_volume 2000
_journal_year 2000
_chemical_formula_moiety 'C21 H29 N1 O3'
_chemical_formula_sum 'C21 H29 N O3'
_chemical_name_systematic
;
5-Benzylmethyl-4-(2,2-dimethylpropylidene)-5-(1-cyclopropylethoxy)-oxazolidin-2-one
;
_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 101.74(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 13.514(2)
_cell_length_b 12.213(3)
_cell_length_c 12.644(1)
_cell_volume 2043.193
_diffrn_ambient_temperature 213
_exptl_crystal_colour colorless.
_exptl_crystal_density_diffrn 1.117
_exptl_crystal_description 'irregular plate'
_refine_ls_R_factor_gt 7.71
_refine_ls_wR_factor_gt 7.71
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_original_formula_sum 'C21 H29 N1 O3'
_cod_database_code 1100245
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 0.4375(6) 0.8307(6) 0.0325(6)
H1 H 0.37220 0.85590 -0.00690
H2 H 0.45570 0.76370 -0.00020
H3 H 0.48810 0.88630 0.02980
C2 C 0.4315(5) 0.8080(5) 0.1535(6)
C3 C 0.3480(5) 0.7275(6) 0.1597(5)
H4 H 0.29610 0.75160 0.19360
C4 C 0.3412(5) 0.6288(6) 0.1230(5)
C5 C 0.2569(5) 0.5524(6) 0.1374(6)
C6 C 0.2577(4) 0.5233(5) 0.2554(5)
H5 H 0.32570 0.49860 0.28950
H6 H 0.24320 0.58960 0.29310
C7 C 0.1835(5) 0.4367(5) 0.2702(5)
H7 H 0.19850 0.36950 0.23410
H8 H 0.11530 0.46060 0.23570
C8 C 0.1862(4) 0.4116(5) 0.3912(5)
C9 C 0.2408(5) 0.3278(6) 0.4445(7)
H9 H 0.27640 0.28060 0.40680
C10 C 0.2451(5) 0.3106(6) 0.5570(7)
H10 H 0.28240 0.25040 0.59030
C11 C 0.1984(6) 0.3759(7) 0.6190(6)
H11 H 0.20420 0.36420 0.69350
C12 C 0.1433(6) 0.4585(7) 0.5663(7)
H12 H 0.10770 0.50510 0.60460
C13 C 0.1377(5) 0.4768(5) 0.4545(6)
H13 H 0.09910 0.53630 0.42160
N1 N 0.4026(5) 0.5697(5) 0.0695(5)
H14 H 0.453(3) 0.589(4) 0.051(3)
O1 O 0.4071(4) 0.4030(4) -0.0042(4)
C14 C 0.3694(7) 0.4719(7) 0.0429(6)
O2 O 0.2832(4) 0.4572(4) 0.0804(4)
C15 C 0.4078(6) 0.9111(5) 0.2115(7)
H15 H 0.40000 0.89240 0.28400
H16 H 0.34560 0.94340 0.17200
H17 H 0.46260 0.96310 0.21550
C16 C 0.5318(4) 0.7668(5) 0.2175(5)
H18 H 0.52490 0.74900 0.29040
H19 H 0.58270 0.82320 0.21990
H20 H 0.55190 0.70180 0.18300
O3 O 0.1600(3) 0.5833(4) 0.0902(4)
C17 C 0.1491(12) 0.5973(14) -0.0351(11)
H21 H 0.20540 0.64240 -0.05050
C18 C 0.0560(14) 0.6569(16) -0.0627(15)
H22 H -0.00780 0.62040 -0.05580
C19 C 0.080(2) 0.7649(19) -0.0137(19)
H23 H 0.14980 0.78050 0.02100
H24 H 0.02830 0.80110 0.01870
C20 C 0.0535(14) 0.7425(13) -0.1452(16)
H25 H -0.01240 0.76600 -0.18650
H26 H 0.10920 0.74530 -0.18420
C21 C 0.124(1) 0.4984(12) -0.1226(11)
H27 H 0.10470 0.52890 -0.19470
H28 H 0.06880 0.45460 -0.10700
H29 H 0.18340 0.45270 -0.11840
C22? C 0.112(2) 0.609(2) -0.1021(19)
H30? H 0.08250 0.53520 -0.10140
C23? C 0.1216(15) 0.6682(14) -0.0013(14)
H31? H 0.17060 0.72900 0.00190
C24? C 0.0997(15) 0.659(2) -0.2109(16)
H32? H 0.06110 0.61750 -0.27210
H33? H 0.09170 0.73850 -0.21670
C25? C 0.1966(19) 0.617(2) -0.1599(19)
H34? H 0.25030 0.67010 -0.13320
H35? H 0.21960 0.54920 -0.18860
C26? C 0.014(2) 0.714(3) 0.015(3)
H36? H 0.02110 0.74580 0.08610
H37? H -0.03440 0.65420 0.00700
H38? H -0.01010 0.76930 -0.03950
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
|
1100246.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100246.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_1100246
loop_
_publ_author_name
K.Harms
M.Marsch
G.Boche
_journal_name_full 'Private Communication'
_journal_year 2001
_chemical_formula_moiety
;
C56 H72 Li2 N4 O8 S2
;
_chemical_formula_sum 'C56 H72 Li2 N4 O8 S2'
_chemical_name_systematic
;
bis(\m~2~-bis((4-Methoxyphenyl)vinyl)(phenyl)sulfonyl-O,O')-bis(N,N,N',N'-tetr
amethylethylenediamine-N,N')-di-lithium
;
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 115.51(3)
_cell_angle_beta 95.46(4)
_cell_angle_gamma 115.22(3)
_cell_formula_units_Z 1
_cell_length_a 11.738(9)
_cell_length_b 12.401(8)
_cell_length_c 12.538(8)
_cell_volume 1400.664
_diffrn_ambient_temperature 173
_exptl_crystal_colour colorless.
_exptl_crystal_density_diffrn 1.192
_exptl_crystal_description prism
_refine_ls_R_factor_gt 3.88
_refine_ls_wR_factor_gt 3.88
_cod_database_code 1100246
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.09766(5) 0.51065(5) 0.17012(5)
O1 O -0.04329(14) 0.46136(16) 0.15518(14)
O2 O 0.17213(15) 0.64292(15) 0.17501(14)
O3 O 0.12878(18) -0.05063(18) -0.44143(15)
O4 O 0.34600(15) 0.28983(17) 0.45661(15)
N1 N -0.34910(19) 0.3650(2) 0.0346(2)
N2 N -0.28844(19) 0.1457(2) -0.0853(2)
C1 C 0.1042(2) 0.3925(2) 0.0436(2)
C2 C 0.14418(19) 0.3035(2) 0.03652(19)
C3 C 0.1968(2) 0.2936(2) 0.14385(19)
C4 C 0.1162(2) 0.1914(2) 0.1663(2)
C5 C 0.1619(2) 0.1852(2) 0.2692(2)
C6 C 0.2912(2) 0.2826(2) 0.3499(2)
C7 C 0.3757(2) 0.3825(2) 0.3265(2)
C8 C 0.3280(2) 0.3871(2) 0.2245(2)
C9 C 0.2584(3) 0.2050(4) 0.4956(3)
C10 C 0.13894(19) 0.2059(2) -0.08804(19)
C11 C 0.1953(2) 0.1248(2) -0.1016(2)
C12 C 0.1952(2) 0.0375(2) -0.2172(2)
C13 C 0.1370(2) 0.0316(2) -0.3221(2)
C14 C 0.0789(2) 0.1109(2) -0.3114(2)
C15 C 0.0797(2) 0.1963(2) -0.1970(2)
C16 C 0.1907(5) -0.1303(4) -0.4591(3)
C17 C 0.1715(2) 0.5527(2) 0.3242(2)
C18 C 0.0996(3) 0.4744(3) 0.3726(2)
C19 C 0.1617(3) 0.5075(4) 0.4916(3)
C20 C 0.2907(3) 0.6134(4) 0.5590(3)
C21 C 0.3621(3) 0.6908(3) 0.5106(3)
C22 C 0.3029(2) 0.6609(3) 0.3927(2)
C23 C -0.4223(3) 0.2293(3) 0.0243(3)
C24 C -0.4231(2) 0.1174(3) -0.0884(3)
C25 C -0.2889(4) 0.0629(3) -0.2109(4)
C26 C -0.2343(3) 0.1155(4) 0.0002(5)
C27 C -0.4295(3) 0.3737(4) -0.0545(4)
C28 C -0.3142(4) 0.4755(4) 0.1623(4)
Li1 Li -0.1741(4) 0.3709(4) -0.0124(4)
H1 H 0.025(3) 0.123(3) 0.111(2)
H2 H 0.100(2) 0.109(3) 0.280(2)
H3 H 0.461(2) 0.447(3) 0.383(2)
H4 H 0.389(2) 0.464(3) 0.212(2)
H5 H 0.183(3) 0.219(3) 0.505(3)
H6 H 0.323(3) 0.234(3) 0.576(3)
H7 H 0.230(3) 0.112(4) 0.437(3)
H8 H 0.042(2) 0.254(2) -0.190(2)
H9 H 0.037(2) 0.102(2) -0.381(2)
H10 H 0.240(2) -0.016(2) -0.222(2)
H11 H 0.239(2) 0.133(2) -0.031(2)
H12 H 0.290(4) -0.069(4) -0.408(3)
H13 H 0.140(3) -0.197(4) -0.436(3)
H14 H 0.174(3) -0.180(4) -0.551(4)
H15 H 0.007(3) 0.400(3) 0.322(2)
H16 H 0.111(3) 0.454(3) 0.517(3)
H17 H 0.336(3) 0.634(3) 0.642(3)
H18 H 0.453(3) 0.766(3) 0.553(3)
H19 H 0.357(3) 0.716(3) 0.357(2)
H20 H -0.517(3) 0.205(3) 0.022(2)
H21 H -0.375(3) 0.236(3) 0.098(3)
H22 H -0.474(3) 0.032(3) -0.097(2)
H23 H -0.464(3) 0.108(3) -0.168(3)
H24 H -0.191(4) 0.086(3) -0.202(3)
H25 H -0.341(3) -0.031(4) -0.240(3)
H26 H -0.334(4) 0.083(4) -0.266(4)
H27 H -0.147(4) 0.131(3) -0.003(3)
H28 H -0.285(3) 0.023(4) -0.029(3)
H29 H -0.223(3) 0.183(4) 0.092(3)
H30 H -0.510(3) 0.360(3) -0.045(3)
H31 H -0.378(3) 0.467(3) -0.045(3)
H32 H -0.451(3) 0.303(4) -0.144(4)
H33 H -0.390(3) 0.467(3) 0.190(3)
H34 H -0.267(4) 0.567(4) 0.170(3)
H35 H -0.246(4) 0.476(4) 0.217(3)
O2A* O -0.17213(15) 0.35708(15) -0.17501(14)
S1A* S -0.09766(5) 0.48935(5) -0.17012(5)
O1A* O 0.04329(14) 0.53864(16) -0.15518(14)
Li1A* Li 0.1741(4) 0.6291(4) 0.0124(4)
N1A* N 0.34910(19) 0.6350(2) -0.0346(2)
C23A* C 0.4223(3) 0.7707(3) -0.0243(3)
C24A* C 0.4231(2) 0.8826(3) 0.0884(3)
N2A* N 0.28844(19) 0.8543(2) 0.0853(2)
C25A* C 0.2889(4) 0.9371(3) 0.2109(4)
H24A* H 0.191(4) 0.914(3) 0.202(3)
H25A* H 0.341(3) 1.031(4) 0.240(3)
H26A* H 0.334(4) 0.917(4) 0.266(4)
C26A* C 0.2343(3) 0.8845(4) -0.0002(5)
H27A* H 0.147(4) 0.869(3) 0.003(3)
H28A* H 0.285(3) 0.977(4) 0.029(3)
H29A* H 0.223(3) 0.817(4) -0.092(3)
H22A* H 0.474(3) 0.968(3) 0.097(2)
H23A* H 0.464(3) 0.892(3) 0.168(3)
H20A* H 0.517(3) 0.795(3) -0.022(2)
H21A* H 0.375(3) 0.764(3) -0.098(3)
C27A* C 0.4295(3) 0.6263(4) 0.0545(4)
H30A* H 0.510(3) 0.640(3) 0.045(3)
H31A* H 0.378(3) 0.533(3) 0.045(3)
H32A* H 0.451(3) 0.697(4) 0.144(4)
C28A* C 0.3142(4) 0.5245(4) -0.1623(4)
H33A* H 0.390(3) 0.533(3) -0.190(3)
H34A* H 0.267(4) 0.433(4) -0.170(3)
H35A* H 0.246(4) 0.524(4) -0.217(3)
C1A* C -0.1042(2) 0.6075(2) -0.0436(2)
C2A* C -0.14418(19) 0.6965(2) -0.03652(19)
C3A* C -0.1968(2) 0.7064(2) -0.14385(19)
C4A* C -0.1162(2) 0.8086(2) -0.1663(2)
C5A* C -0.1619(2) 0.8148(2) -0.2692(2)
C6A* C -0.2912(2) 0.7174(2) -0.3499(2)
O4A* O -0.34600(15) 0.71017(17) -0.45661(15)
C9A* C -0.2584(3) 0.7950(4) -0.4956(3)
H5A* H -0.183(3) 0.781(3) -0.505(3)
H6A* H -0.323(3) 0.766(3) -0.576(3)
H7A* H -0.230(3) 0.888(4) -0.437(3)
C7A* C -0.3757(2) 0.6175(2) -0.3265(2)
C8A* C -0.3280(2) 0.6129(2) -0.2245(2)
H4A* H -0.389(2) 0.536(3) -0.212(2)
H3A* H -0.461(2) 0.553(3) -0.383(2)
H2A* H -0.100(2) 0.891(3) -0.280(2)
H1A* H -0.025(3) 0.877(3) -0.111(2)
C10A* C -0.13894(19) 0.7941(2) 0.08804(19)
C11A* C -0.1953(2) 0.8752(2) 0.1016(2)
C12A* C -0.1952(2) 0.9625(2) 0.2172(2)
C13A* C -0.1370(2) 0.9684(2) 0.3221(2)
O3A* O -0.12878(18) 1.05063(18) 0.44143(15)
C16A* C -0.1907(5) 1.1303(4) 0.4591(3)
H12A* H -0.290(4) 1.069(4) 0.408(3)
H13A* H -0.140(3) 1.197(4) 0.436(3)
H14A* H -0.174(3) 1.180(4) 0.551(4)
C14A* C -0.0789(2) 0.8891(2) 0.3114(2)
C15A* C -0.0797(2) 0.8037(2) 0.1970(2)
H8A* H -0.042(2) 0.746(2) 0.190(2)
H9A* H -0.037(2) 0.898(2) 0.381(2)
H10A* H -0.240(2) 1.016(2) 0.222(2)
H11A* H -0.239(2) 0.867(2) 0.031(2)
C17A* C -0.1715(2) 0.4473(2) -0.3242(2)
C18A* C -0.0996(3) 0.5256(3) -0.3726(2)
C19A* C -0.1617(3) 0.4925(4) -0.4916(3)
C20A* C -0.2907(3) 0.3866(4) -0.5590(3)
C21A* C -0.3621(3) 0.3092(3) -0.5106(3)
C22A* C -0.3029(2) 0.3391(3) -0.3927(2)
H19A* H -0.357(3) 0.284(3) -0.357(2)
H18A* H -0.453(3) 0.234(3) -0.553(3)
H17A* H -0.336(3) 0.366(3) -0.642(3)
H16A* H -0.111(3) 0.546(3) -0.517(3)
H15A* H -0.007(3) 0.600(3) -0.322(2)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.17
N 0.68
O 0.68
S 1.02
|
1100247.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100247.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_1100247
loop_
_publ_author_name
K.Harms
_journal_name_full 'Private Communication'
_journal_year 2001
_chemical_formula_moiety
;
C14 H26 O2
;
_chemical_formula_sum 'C14 H26 O2'
_chemical_name_systematic
;
3,5,6,8-Tetramethyldeca-1,9-diene-4,7-diol
;
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 112.960(9)
_cell_angle_beta 102.224(10)
_cell_angle_gamma 99.372(10)
_cell_formula_units_Z 2
_cell_length_a 6.9896(6)
_cell_length_b 10.7910(9)
_cell_length_c 10.8567(9)
_cell_volume 708.959
_diffrn_ambient_temperature 193
_exptl_crystal_colour colorless.
_exptl_crystal_density_diffrn 1.06
_exptl_crystal_description plate
_refine_ls_R_factor_gt 4.02
_refine_ls_wR_factor_gt 4.02
_cod_database_code 1100247
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.2025(4) 0.9532(2) 0.36765(18)
H1 H 0.341(3) 0.940(2) 0.362(2)
H2 H 0.082(3) 0.876(2) 0.325(2)
C2 C 0.1980(3) 1.08002(18) 0.44426(17)
H3 H 0.053(3) 1.094(2) 0.453(2)
C3 C 0.3739(3) 1.20788(16) 0.52180(15)
H4 H 0.495(3) 1.1749(18) 0.5076(17)
O1 O 0.35997(19) 1.25186(12) 0.3157(1)
H5 H 0.297(3) 1.171(2) 0.2749(19)
C4 C 0.3575(3) 1.31027(15) 0.45753(14)
H6 H 0.221(3) 1.3305(19) 0.4602(19)
C5 C 0.5165(2) 1.45117(15) 0.53502(14)
H7 H 0.505(2) 1.4970(15) 0.6334(16)
C6 C 0.3920(4) 1.2742(2) 0.67796(18)
H8 H 0.389(3) 1.204(2) 0.713(2)
H9 H 0.281(3) 1.314(2) 0.690(2)
H10 H 0.516(4) 1.355(3) 0.734(2)
C7 C 0.7316(3) 1.4298(2) 0.5495(2)
H11 H 0.845(3) 1.526(2) 0.603(2)
H12 H 0.751(3) 1.383(2) 0.449(2)
H13 H 0.758(3) 1.365(2) 0.599(2)
C8 C -0.1919(3) 0.66796(19) -0.0246(2)
H14 H -0.259(3) 0.6366(19) 0.0303(19)
H15 H -0.272(3) 0.685(2) -0.101(2)
C9 C 0.0043(2) 0.68428(15) -0.00134(16)
H16 H 0.078(3) 0.6651(19) 0.0736(19)
C10 C 0.1281(2) 0.72944(14) -0.08141(14)
H17 H 0.031(2) 0.7386(15) -0.1584(15)
O2 O 0.17797(19) 0.97608(11) 0.07539(11)
H18 H 0.081(5) 0.949(3) 0.064(4)
C11 C 0.2812(2) 0.87354(14) 0.01471(13)
H19 H 0.368(2) 0.8603(14) 0.0926(14)
C12 C 0.4208(2) 0.93000(14) -0.05404(13)
H20 H 0.496(2) 0.8621(15) -0.0863(14)
C13 C 0.2363(3) 0.61898(17) -0.1450(2)
H21 H 0.337(3) 0.6128(19) -0.071(2)
H22 H 0.137(3) 0.527(2) -0.202(2)
H23 H 0.312(3) 0.6392(19) -0.207(2)
C14 C 0.2965(3) 0.94345(19) -0.18030(16)
H24 H 0.377(3) 0.9607(17) -0.2384(17)
H25 H 0.186(3) 0.860(2) -0.240(2)
H26 H 0.240(3) 1.0220(19) -0.1504(18)
C5A* C 0.4835(2) 1.54883(15) 0.46498(14)
C4A* C 0.6425(3) 1.68973(15) 0.54247(14)
C3A* C 0.6261(3) 1.79212(16) 0.47820(15)
C2A* C 0.8020(3) 1.91998(18) 0.55574(17)
C1A* C 0.7975(4) 2.0468(2) 0.63235(18)
H1A* H 0.659(3) 2.060(2) 0.638(2)
H2A* H 0.918(3) 2.124(2) 0.675(2)
H3A* H 0.947(3) 1.906(2) 0.547(2)
H4A* H 0.505(3) 1.8251(18) 0.4924(17)
C6A* C 0.6080(4) 1.7258(2) 0.32204(18)
H8A* H 0.611(3) 1.796(2) 0.287(2)
H9A* H 0.719(3) 1.686(2) 0.310(2)
H10A* H 0.484(4) 1.645(3) 0.266(2)
O1A* O 0.64003(19) 1.74814(12) 0.6843(1)
H5A* H 0.703(3) 1.829(2) 0.7251(19)
H6A* H 0.779(3) 1.6695(19) 0.5398(19)
H7A* H 0.495(2) 1.5030(15) 0.3666(16)
C7A* C 0.2684(3) 1.5702(2) 0.4505(2)
H11A* H 0.155(3) 1.474(2) 0.397(2)
H12A* H 0.249(3) 1.617(2) 0.551(2)
H13A* H 0.242(3) 1.635(2) 0.401(2)
C12A* C 0.5792(2) 1.07000(14) 0.05404(13)
C11A* C 0.7188(2) 1.12646(14) -0.01471(13)
C10A* C 0.8719(2) 1.27056(14) 0.08141(14)
C9A* C 0.9957(2) 1.31572(15) 0.00134(16)
C8A* C 1.1919(3) 1.33204(19) 0.0246(2)
H14A* H 1.259(3) 1.3634(19) -0.0303(19)
H15A* H 1.272(3) 1.315(2) 0.101(2)
H16A* H 0.922(3) 1.3349(19) -0.0736(19)
H17A* H 0.969(2) 1.2614(15) 0.1584(15)
C13A* C 0.7637(3) 1.38102(17) 0.1450(2)
H21A* H 0.663(3) 1.3872(19) 0.071(2)
H22A* H 0.863(3) 1.473(2) 0.202(2)
H23A* H 0.688(3) 1.3608(19) 0.207(2)
O2A* O 0.82203(19) 1.02392(11) -0.07539(11)
H18A* H 0.919(5) 1.051(3) -0.064(4)
H19A* H 0.632(2) 1.1397(14) -0.0926(14)
H20A* H 0.504(2) 1.1379(15) 0.0863(14)
C14A* C 0.7035(3) 1.05655(19) 0.18030(16)
H24A* H 0.623(3) 1.0393(17) 0.2384(17)
H25A* H 0.814(3) 1.140(2) 0.240(2)
H26A* H 0.760(3) 0.9780(19) 0.1504(18)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
|
1100248.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100248.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_1100248
loop_
_publ_author_name
K.Harms
_journal_name_full 'Private Communication'
_journal_year 2001
_chemical_formula_moiety
;
C28 H38 O8
;
_chemical_formula_sum 'C28 H38 O8'
_chemical_name_systematic
;
1,8-Dihydroxy-2,4,5,7-tetramethyloctane-3,6-diyl bis(4-methoxybenzenecarboxyla
te)
;
_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
_cell_angle_beta 108.801(9)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.8808(15)
_cell_length_b 15.3984(9)
_cell_length_c 11.8722(15)
_cell_volume 1363.841
_diffrn_ambient_temperature ?
_exptl_crystal_colour colorless.
_exptl_crystal_density_diffrn 1.224
_exptl_crystal_description 'irregular plate'
_refine_ls_R_factor_gt 6.76
_refine_ls_wR_factor_gt 6.76
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 1100248
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,1/2+z
3 -x,-y,-z
4 -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
O1 O 0.3828(6) 1.1511(3) 0.3137(5)
H1 H 0.281(12) 1.125(6) 0.256(8)
C1 C 0.2649(8) 1.2045(4) 0.3478(5)
H2 H 0.15680 1.21240 0.28040
H3 H 0.31980 1.26100 0.36950
C2 C 0.2142(7) 1.1686(4) 0.4512(4)
H4 H 0.13660 1.21120 0.47170
O2 O -0.0486(4) 1.0981(2) 0.3177(3)
C3 C 0.1111(6) 1.0834(3) 0.4217(4)
H5 H 0.18700 1.03990 0.40120
C4 C 0.0412(6) 1.0461(3) 0.5176(4)
H6 H 0.14250 1.03950 0.58840
C5 C 0.3827(7) 1.1571(4) 0.5607(4)
H7 H 0.45780 1.20740 0.56960
H8 H 0.44750 1.10660 0.55030
H9 H 0.34790 1.15010 0.63060
C6 C -0.0896(7) 1.1080(3) 0.5477(4)
H10 H -0.03760 1.16490 0.56270
H11 H -0.11410 1.08740 0.61720
H12 H -0.19930 1.11040 0.48200
O3 O 0.0823(5) 1.0414(3) 0.1911(3)
C7 C -0.0470(7) 1.0737(4) 0.2095(5)
C8 C -0.2207(7) 1.0898(3) 0.1173(4)
C9 C -0.3645(7) 1.1253(3) 0.1436(5)
H13 H -0.35200 1.14000 0.22180
C10 C -0.2395(7) 1.0691(3) 0.0003(5)
H14 H -0.14360 1.04510 -0.01850
C11 C -0.5278(7) 1.1395(3) 0.0548(5)
H15 H -0.62490 1.16230 0.07310
C12 C -0.4003(7) 1.0841(4) -0.0887(5)
H16 H -0.41200 1.07070 -0.16720
O4 O -0.6984(5) 1.1304(3) -0.1553(3)
C13 C -0.5421(8) 1.1186(3) -0.0615(5)
C14 C -0.8468(7) 1.1683(4) -0.1307(5)
H17 H -0.94420 1.17530 -0.20360
H18 H -0.81290 1.22390 -0.09390
H19 H -0.88380 1.13110 -0.07790
C4B* C -0.0412(6) 0.9539(3) 0.4824(4)
C3B* C -0.1111(6) 0.9166(3) 0.5783(4)
C2B* C -0.2142(7) 0.8314(4) 0.5488(4)
C1B* C -0.2649(8) 0.7955(4) 0.6522(5)
O1B* O -0.3828(6) 0.8489(3) 0.6863(5)
H1B* H -0.281(12) 0.875(6) 0.744(8)
H2B* H -0.15680 0.78760 0.71960
H3B* H -0.31980 0.73900 0.63050
H4B* H -0.13660 0.78880 0.52830
C5B* C -0.3827(7) 0.8429(4) 0.4393(4)
H7B* H -0.45780 0.79260 0.43040
H8B* H -0.44750 0.89340 0.44970
H9B* H -0.34790 0.84990 0.36940
O2B* O 0.0486(4) 0.9019(2) 0.6823(3)
C7B* C 0.0470(7) 0.9263(4) 0.7905(5)
O3B* O -0.0823(5) 0.9586(3) 0.8089(3)
C8B* C 0.2207(7) 0.9102(3) 0.8827(4)
C9B* C 0.3645(7) 0.8747(3) 0.8564(5)
H13B* H 0.35200 0.86000 0.77820
C11B* C 0.5278(7) 0.8605(3) 0.9452(5)
H15B* H 0.62490 0.83770 0.92690
C13B* C 0.5421(8) 0.8814(3) 1.0615(5)
C12B* C 0.4003(7) 0.9159(4) 1.0887(5)
C10B* C 0.2395(7) 0.9309(3) 0.9997(5)
H14B* H 0.14360 0.95490 1.01850
H16B* H 0.41200 0.92930 1.16720
O4B* O 0.6984(5) 0.8696(3) 1.1553(3)
C14B* C 0.8468(7) 0.8317(4) 1.1307(5)
H17B* H 0.94420 0.82470 1.20360
H18B* H 0.81290 0.77610 1.09390
H19B* H 0.88380 0.86890 1.07790
H5B* H -0.18700 0.96010 0.59880
H6B* H -0.14250 0.96050 0.41160
C6B* C 0.0896(7) 0.8920(3) 0.4523(4)
H10B* H 0.03760 0.83510 0.43730
H11B* H 0.11410 0.91260 0.38280
H12B* H 0.19930 0.88960 0.51800
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
|
1100249.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 14:54:35 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177549 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100249.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_1100249
loop_
_publ_author_name
'Bach, Thorsten'
'Bergmann, Hermann'
'Harms, Klaus'
_publ_section_title
;
Enantioselective Photochemical Reactions of 2-Pyridones in Solution
;
_journal_coden_ASTM ORLEF7
_journal_issue 4
_journal_name_full 'Organic Letters'
_journal_page_first 601
_journal_page_last 603
_journal_paper_doi 10.1021/ol007004t
_journal_volume 3
_journal_year 2001
_chemical_formula_moiety 'C21 H29 N1 O3'
_chemical_formula_sum 'C21 H29 N O3'
_chemical_name_systematic
;
7-Neomenthyloxycarbonyl-7-azatricyclo(4.2.2.1^2,5^)undec-3,9-dien-8-one
;
_space_group_IT_number 19
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 19
_symmetry_space_group_name_Hall 'P 2ac 2ab'
_symmetry_space_group_name_H-M 'P 21 21 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.2624(4)
_cell_length_b 8.5410(5)
_cell_length_c 30.4681(18)
_cell_volume 1889.880
_diffrn_ambient_temperature 193
_exptl_crystal_colour colorless.
_exptl_crystal_density_diffrn 1.207
_exptl_crystal_description prism
_refine_ls_R_factor_gt 3.44
_refine_ls_wR_factor_gt 3.44
_cod_original_formula_sum 'C21 H29 N1 O3'
_cod_database_code 1100249
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-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
O1 O 0.7263(2) 0.16135(12) 0.20213(4)
C1 C 0.7663(3) 0.02611(18) 0.19446(6)
N1 N 0.7740(2) -0.03961(14) 0.15237(5)
C2 C 0.8174(3) -0.21125(18) 0.15037(7)
H1 H 0.848(3) -0.2323(19) 0.1190(6)
C3 C 0.9854(3) -0.2362(2) 0.17804(8)
H2 H 1.097(3) -0.293(2) 0.1661(6)
C4 C 0.9839(3) -0.1756(2) 0.21765(8)
H3 H 1.082(3) -0.191(2) 0.2371(6)
C5 C 0.8109(3) -0.0917(2) 0.23051(7)
H4 H 0.829(3) -0.032(2) 0.2563(7)
C6 C 0.6379(3) -0.2063(2) 0.23706(8)
H5 H 0.575(3) -0.173(2) 0.2630(7)
C7 C 0.5197(3) -0.2122(2) 0.19581(8)
H6 H 0.480(3) -0.112(3) 0.1826(7)
H7 H 0.404(3) -0.274(2) 0.2042(6)
C8 C 0.6437(3) -0.3092(2) 0.16584(8)
H8 H 0.583(3) -0.341(2) 0.1403(6)
C9 C 0.7000(3) -0.4353(2) 0.19850(8)
H9 H 0.744(3) -0.538(2) 0.1877(7)
C10 C 0.6980(3) -0.3776(2) 0.23826(8)
H10 H 0.732(3) -0.427(2) 0.2656(7)
O2 O 0.6916(3) -0.04769(16) 0.08044(5)
C11 C 0.7109(3) 0.02703(19) 0.11354(7)
O3 O 0.67677(18) 0.17888(12) 0.11745(4)
C12 C 0.5774(3) 0.2555(2) 0.08145(6)
H11 H 0.542(2) 0.1748(19) 0.0601(5)
C13 C 0.4080(3) 0.3334(2) 0.10044(7)
H12 H 0.452(2) 0.420(2) 0.1209(6)
C14 C 0.3074(4) 0.4129(3) 0.06213(8)
H13 H 0.262(3) 0.335(3) 0.0401(7)
H14 H 0.199(3) 0.459(3) 0.0726(7)
C15 C 0.4291(4) 0.5323(3) 0.03924(9)
H15 H 0.455(3) 0.612(3) 0.0604(8)
H16 H 0.369(3) 0.575(3) 0.0129(8)
C16 C 0.6110(4) 0.4635(2) 0.02367(7)
H17 H 0.585(3) 0.390(2) -0.0006(7)
C17 C 0.7057(3) 0.3727(2) 0.06038(7)
H18 H 0.753(3) 0.445(2) 0.0857(6)
H19 H 0.818(3) 0.327(2) 0.0488(6)
C18 C 0.2874(3) 0.2246(2) 0.12878(7)
H20 H 0.369(3) 0.183(2) 0.1505(6)
C19 C 0.2101(4) 0.0837(3) 0.10385(9)
H21 H 0.136(3) 0.015(3) 0.1247(8)
H22 H 0.120(3) 0.122(3) 0.0804(8)
H23 H 0.310(4) 0.022(3) 0.0867(9)
C20 C 0.1334(4) 0.3146(3) 0.15170(9)
H24 H 0.190(3) 0.406(3) 0.1670(7)
H25 H 0.059(4) 0.245(3) 0.1764(11)
H26 H 0.041(3) 0.345(3) 0.1299(8)
C21 C 0.7390(6) 0.5897(3) 0.00529(9)
H27 H 0.752(3) 0.673(3) 0.0309(7)
H28 H 0.676(4) 0.649(3) -0.0201(8)
H29 H 0.860(4) 0.547(3) -0.0030(9)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
|
1100250.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100250.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_1100250
loop_
_publ_author_name
K.Harms
_journal_name_full 'Private Communication'
_journal_year 2002
_chemical_formula_moiety
;
C28 H50 O8
;
_chemical_formula_sum 'C28 H50 O8'
_chemical_name_systematic
;
2,2,2',2',2'',2'',2''',2''',5,5',5'',5'''-Dodecamethyl-4,4':6',4'':6'',4'''-qu
ater-1,3-dioxane
;
_space_group_IT_number 19
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 19
_symmetry_space_group_name_Hall 'P 2ac 2ab'
_symmetry_space_group_name_H-M 'P 21 21 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.0153(10)
_cell_length_b 16.3832(16)
_cell_length_c 17.871(2)
_cell_volume 2932.321
_diffrn_ambient_temperature 193
_exptl_crystal_colour colorless.
_exptl_crystal_density_diffrn 1.166
_exptl_crystal_description nugget
_refine_ls_R_factor_gt 6.84
_refine_ls_wR_factor_gt 6.84
_cod_database_code 1100250
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-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
C1 C 0.2375(7) 0.9263(4) 0.7912(4)
O1 O 0.2853(4) 0.8660(3) 0.8402(2)
C2 C 0.4256(6) 0.8708(4) 0.8560(4)
H1 H 0.47540 0.86360 0.80790
C3 C 0.4589(7) 0.9551(4) 0.8873(4)
H2 H 0.41440 0.96170 0.93700
C4 C 0.4027(9) 1.0178(4) 0.8332(4)
H3 H 0.41650 1.07310 0.85410
H4 H 0.45220 1.01440 0.78540
O2 O 0.2650(5) 1.0059(3) 0.8193(3)
C5 C 0.4401(6) 0.7588(4) 1.0351(3)
O3 O 0.4052(4) 0.8156(2) 0.9800(2)
C6 C 0.4631(6) 0.8020(4) 0.9076(3)
H5 H 0.56230 0.80290 0.91360
C7 C 0.4244(6) 0.7171(4) 0.8799(3)
H6 H 0.32510 0.71470 0.87440
C8 C 0.4675(6) 0.6555(4) 0.9417(3)
H7 H 0.56660 0.65930 0.94730
C9 C 0.2854(8) 0.9156(4) 0.7124(3)
H8 H 0.38320 0.91640 0.71150
H9 H 0.25090 0.96020 0.68130
H10 H 0.25340 0.86330 0.69280
O4 O 0.4089(4) 0.6777(2) 1.0111(2)
C10 C 0.0836(7) 0.9174(5) 0.7940(4)
H11 H 0.05250 0.92510 0.84550
H12 H 0.05830 0.86290 0.77660
H13 H 0.04260 0.95870 0.76160
C11 C 0.2417(6) 0.4844(4) 0.8918(4)
O5 O 0.2886(4) 0.5633(3) 0.9102(2)
C12 C 0.4327(6) 0.5670(4) 0.9239(3)
H14 H 0.48040 0.55070 0.87710
C13 C 0.4700(6) 0.5067(4) 0.9863(4)
H15 H 0.42250 0.52190 1.03350
C14 C 0.4238(7) 0.4236(4) 0.9607(4)
H16 H 0.46940 0.41130 0.91220
O6 O 0.2801(4) 0.4260(3) 0.9465(2)
C15 C 0.4272(8) 0.3132(5) 1.1406(4)
O7 O 0.4032(4) 0.3739(3) 1.0857(2)
C16 C 0.4512(7) 0.3536(4) 1.0134(4)
H17 H 0.55000 0.34570 1.01670
C17 C 0.3876(9) 0.2724(4) 0.9868(4)
H18 H 0.28890 0.28030 0.98210
C18 C 0.4143(10) 0.2104(4) 1.0477(5)
H19 H 0.36700 0.15910 1.03550
H20 H 0.51110 0.19850 1.04940
O8 O 0.3723(6) 0.2381(3) 1.1189(3)
C19 C 0.6082(7) 0.9668(4) 0.8967(4)
H21 H 0.62730 1.02470 0.90540
H22 H 0.65420 0.94870 0.85130
H23 H 0.63950 0.93470 0.93950
C20 C 0.3539(7) 0.7755(4) 1.1028(4)
H24 H 0.25990 0.76690 1.08990
H25 H 0.36690 0.83200 1.11910
H26 H 0.37910 0.73830 1.14340
C21 C 0.5900(6) 0.7651(4) 1.0571(4)
H27 H 0.64560 0.74980 1.01420
H28 H 0.60840 0.72830 1.09900
H29 H 0.61050 0.82140 1.07190
C22 C 0.4880(7) 0.6958(4) 0.8049(3)
H30 H 0.45110 0.73120 0.76580
H31 H 0.46910 0.63870 0.79270
H32 H 0.58480 0.70390 0.80790
C23 C 0.0893(6) 0.4900(4) 0.8964(4)
H33 H 0.06270 0.50130 0.94820
H34 H 0.04990 0.43820 0.88020
H35 H 0.05780 0.53420 0.86390
C24 C 0.2871(7) 0.4584(4) 0.8141(3)
H36 H 0.38480 0.45530 0.81290
H37 H 0.25630 0.49840 0.77720
H38 H 0.24950 0.40470 0.80230
C25 C 0.6201(6) 0.5066(4) 0.9999(4)
H39 H 0.64220 0.46530 1.03760
H40 H 0.64810 0.56050 1.01780
H41 H 0.66660 0.49390 0.95310
C26 C 0.3534(10) 0.3396(5) 1.2097(5)
H42 H 0.25940 0.34910 1.19730
H43 H 0.39300 0.39000 1.22900
H44 H 0.35970 0.29670 1.24780
C27 C 0.5782(8) 0.3060(5) 1.1592(5)
H45 H 0.62700 0.28860 1.11450
H46 H 0.59090 0.26580 1.19910
H47 H 0.61190 0.35920 1.17580
C28 C 0.4422(13) 0.2439(6) 0.9124(5)
H48 H 0.40690 0.18950 0.90100
H49 H 0.53980 0.24160 0.91490
H50 H 0.41510 0.28220 0.87310
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
|
1100251.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100251.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_1100251
loop_
_publ_author_name
'Boche, Gernot'
'Ledig, Burkhard'
'Marsch, Michael'
'Harms, Klaus'
_publ_section_title
;
[Indenyllithium.2(N,N,N'-trimethylethylenediamine)]~\\infty~:
N---H hydrogen bridges to the indenyl anion
;
_journal_issue 12
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first m570
_journal_page_last m572
_journal_paper_doi 10.1107/S1600536801018876
_journal_volume 57
_journal_year 2001
_chemical_formula_iupac '[Li (C5 H14 N2)2] (C9 H7)'
_chemical_formula_moiety 'C10 H28 Li N4 1+, C9 H7 1-'
_chemical_formula_sum 'C19 H35 Li N4'
_chemical_name_systematic
;
bis(N,N,N'-Trimethylethylenediamine)-lithium indenide
;
_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'
_audit_creation_method SHELXL-97
_cell_angle_alpha 90.00
_cell_angle_beta 106.10(1)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 17.669(8)
_cell_length_b 7.921(2)
_cell_length_c 15.598(4)
_cell_volume 2097.415
_diffrn_ambient_temperature 173
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 1.034
_exptl_crystal_description prism
_refine_ls_R_factor_gt 4.01
_refine_ls_wR_factor_gt 4.01
_cod_duplicate_entry 2200627
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_original_formula_sum 'C19 H35 Li1 N4'
_cod_database_code 1100251
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,1/2+z
4 1/2+x,1/2-y,1/2+z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 -x,y,-1/2-z
8 -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
C1? C 0.7307(4) 0.2323(9) 0.1137(3)
H1? H 0.71460 0.16370 0.15540
C2? C 0.7550(4) 0.4011(9) 0.1237(4)
H2? H 0.75720 0.46630 0.17540
C3? C 0.7755(4) 0.4626(7) 0.0508(4)
H3? H 0.79390 0.57310 0.04390
C4 C 0.7771(3) 0.3127(6) -0.0952(3)
H4 H 0.79820 0.40450 -0.12040
C5 C 0.7598(2) 0.1621(6) -0.1421(3)
H5 H 0.76730 0.15370 -0.19990
C6 C 0.7313(2) 0.0223(6) -0.1054(3)
H6 H 0.71990 -0.08020 -0.13810
C7 C 0.7201(3) 0.0346(6) -0.0213(3)
H7 H 0.70170 -0.06050 0.00430
C8? C 0.7357(3) 0.1859(6) 0.0263(3)
C9 C 0.7637(3) 0.3305(6) -0.0115(3)
Li1 Li 1.00000 0.1746(5) 0.25000
N1 N 0.91235(8) 0.0589(2) 0.15426(8)
H8 H 0.8703(10) 0.125(2) 0.1486(11)
N2 N 1.03682(7) 0.29299(19) 0.14997(8)
C10 C 0.93977(10) 0.0799(3) 0.07387(10)
H9 H 0.89560 0.05920 0.01990
H10 H 0.98170 -0.00350 0.07460
C11 C 0.97093(9) 0.2544(3) 0.07065(10)
H11 H 0.98910 0.26660 0.01640
H12 H 0.92800 0.33680 0.06670
C12 C 0.88743(12) -0.1136(3) 0.16408(15)
H13 H 0.86590 -0.12020 0.21550
H14 H 0.93280 -0.18960 0.17340
H15 H 0.84690 -0.14710 0.11000
C13 C 1.10932(9) 0.2109(3) 0.14345(11)
H16 H 1.10130 0.08850 0.13880
H17 H 1.15230 0.23700 0.19680
H18 H 1.12290 0.25240 0.09040
C14 C 1.04974(13) 0.4753(3) 0.15885(14)
H19 H 1.00040 0.53140 0.15930
H20 H 1.06730 0.51700 0.10840
H21 H 1.09010 0.49940 0.21470
C9E* C 0.7363(3) 0.1695(6) 0.0115(3)
C4E* C 0.7229(3) 0.1873(6) 0.0952(3)
H4E* H 0.70180 0.09550 0.12040
C5E* C 0.7402(2) 0.3379(6) 0.1421(3)
H5E* H 0.73270 0.34630 0.19990
C6E* C 0.7687(2) 0.4777(6) 0.1054(3)
H6E* H 0.78010 0.58020 0.13810
C7E* C 0.7799(3) 0.4654(6) 0.0213(3)
H7E* H 0.79830 0.56050 -0.00430
N1F* N 1.08765(8) 0.0589(2) 0.34574(8)
H8F* H 1.1297(10) 0.125(2) 0.3514(11)
C10F* C 1.06023(10) 0.0799(3) 0.42613(10)
H9F* H 1.10440 0.05920 0.48010
H10F* H 1.01830 -0.00350 0.42540
C11F* C 1.02907(9) 0.2544(3) 0.42935(10)
N2F* N 0.96318(7) 0.29299(19) 0.35003(8)
C13F* C 0.89068(9) 0.2109(3) 0.35655(11)
H16F* H 0.89870 0.08850 0.36120
H17F* H 0.84770 0.23700 0.30320
H18F* H 0.87710 0.25240 0.40960
C14F* C 0.95026(13) 0.4753(3) 0.34115(14)
H19F* H 0.99960 0.53140 0.34070
H20F* H 0.93270 0.51700 0.39160
H21F* H 0.90990 0.49940 0.28530
H11F* H 1.01090 0.26660 0.48360
H12F* H 1.07200 0.33680 0.43330
C12F* C 1.11257(12) -0.1136(3) 0.33592(15)
H13F* H 1.13410 -0.12020 0.28450
H14F* H 1.06720 -0.18960 0.32660
H15F* H 1.15310 -0.14710 0.39000
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.00
N 0.68
|
1100252.cif | #------------------------------------------------------------------------------
#$Date: 2016-06-27 14:18:42 +0300 (Mon, 27 Jun 2016) $
#$Revision: 183973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/02/1100252.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_1100252
loop_
_publ_author_name
'Ibrahim, H.'
'Bach, T.'
'Harms, K.'
_publ_section_title
;
(+-)-(1RS,2SR)-1,2-Bis(2'-methyl-3'-oxo-cyclohex-1'-enyl)-1,2-diphenylethane
;
_journal_issue 12
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first o1145
_journal_page_last o1146
_journal_paper_doi 10.1107/S1600536801018384
_journal_volume 57
_journal_year 2001
_chemical_formula_moiety 'C28 H30 O2'
_chemical_formula_sum 'C28 H30 O2'
_chemical_melting_point 503
_chemical_name_systematic
;
(+-)-(1RS,2SR)-1,2-bis(2'-Methyl-3'-oxo-cyclohex-1'-enyl)-1,2-diphenylethane
;
_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
_cell_angle_beta 112.740(6)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 10.8658(7)
_cell_length_b 9.4435(5)
_cell_length_c 11.7323(8)
_cell_volume 1110.287
_diffrn_ambient_temperature 213
_exptl_crystal_colour colorless.
_exptl_crystal_density_diffrn 1.192
_exptl_crystal_description prism
_exptl_crystal_preparation dichloromethane/pentane
_refine_ls_R_factor_gt 5.8
_refine_ls_wR_factor_gt 5.8
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 1100252
_cod_duplicate_entry 2200682
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,1/2+z
3 -x,-y,-z
4 -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
C1 C -0.01485(18) 0.41991(19) 0.98823(17)
H1 H 0.0295(19) 0.370(2) 1.0693(19)
C2 C 0.04892(18) 0.35902(19) 0.90364(16)
C3 C 0.12380(17) 0.24016(19) 0.93175(16)
C4 C 0.1894(2) 0.1909(2) 0.84903(18)
C5 C 0.1689(3) 0.2736(3) 0.7343(2)
H2 H 0.241(3) 0.348(3) 0.761(3)
H3 H 0.183(3) 0.206(3) 0.675(3)
C6 C 0.0344(2) 0.3460(3) 0.68447(19)
H4 H -0.039(2) 0.272(3) 0.656(2)
H5 H 0.027(3) 0.405(3) 0.612(3)
C7 C 0.0206(2) 0.4386(2) 0.78447(17)
H6 H -0.072(2) 0.477(2) 0.7529(19)
H7 H 0.082(2) 0.522(3) 0.802(2)
C8 C 0.1524(2) 0.1514(2) 1.04554(19)
H8 H 0.20210 0.06780 1.04100
H9 H 0.06900 0.12310 1.05090
H10 H 0.20450 0.20610 1.11820
H11? H 0.11500 0.19690 1.09900
H12? H 0.24810 0.14160 1.08920
H13? H 0.11260 0.05850 1.02180
C9 C -0.16390(18) 0.3858(2) 0.93855(16)
C10 C -0.2035(2) 0.2575(2) 0.97249(19)
H14 H -0.133(2) 0.197(3) 1.032(2)
C11 C -0.3358(2) 0.2183(3) 0.9293(2)
H15 H -0.359(3) 0.122(3) 0.954(2)
C12 C -0.4328(2) 0.3059(3) 0.8511(2)
H16 H -0.526(3) 0.276(3) 0.820(2)
C13 C -0.3961(2) 0.4339(3) 0.8167(2)
H17 H -0.460(3) 0.496(3) 0.759(2)
C14 C -0.2626(2) 0.4735(2) 0.85927(19)
H18 H -0.237(2) 0.564(3) 0.833(2)
O1 O 0.26178(18) 0.08671(19) 0.87563(16)
C1B* C 0.01485(18) 0.58009(19) 1.01177(17)
H1B* H -0.0295(19) 0.630(2) 0.9307(19)
C2B* C -0.04892(18) 0.64098(19) 1.09636(16)
C3B* C -0.12380(17) 0.75984(19) 1.06825(16)
C4B* C -0.1894(2) 0.8091(2) 1.15097(18)
C5B* C -0.1689(3) 0.7264(3) 1.2657(2)
H2B* H -0.241(3) 0.652(3) 1.239(3)
H3B* H -0.183(3) 0.794(3) 1.325(3)
C6B* C -0.0344(2) 0.6540(3) 1.31553(19)
H4B* H 0.039(2) 0.728(3) 1.344(2)
H5B* H -0.027(3) 0.595(3) 1.388(3)
C7B* C -0.0206(2) 0.5614(2) 1.21553(17)
H6B* H 0.072(2) 0.523(2) 1.2471(19)
H7B* H -0.082(2) 0.478(3) 1.198(2)
O1B* O -0.26178(18) 0.91329(19) 1.12437(16)
C8B* C -0.1524(2) 0.8486(2) 0.95446(19)
H8B* H -0.20210 0.93220 0.95900
H9B* H -0.06900 0.87690 0.94910
H10B* H -0.20450 0.79390 0.88180
C9B* C 0.16390(18) 0.6142(2) 1.06145(16)
C10B* C 0.2035(2) 0.7425(2) 1.02751(19)
H14B* H 0.133(2) 0.803(3) 0.968(2)
C11B* C 0.3358(2) 0.7817(3) 1.0707(2)
H15B* H 0.359(3) 0.878(3) 1.046(2)
C12B* C 0.4328(2) 0.6941(3) 1.1489(2)
H16B* H 0.526(3) 0.724(3) 1.180(2)
C13B* C 0.3961(2) 0.5661(3) 1.1833(2)
H17B* H 0.460(3) 0.504(3) 1.241(2)
C14B* C 0.2626(2) 0.5265(2) 1.14073(19)
H18B* H 0.237(2) 0.436(3) 1.167(2)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
|
1100253.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 13:40:45 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176962 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100253.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_1100253
loop_
_publ_author_name
'Gr\"ob, Thorsten'
'Geiseler, Gertraud'
'Harms, Klaus'
'Greiner, Andreas'
'Dehnicke, Kurt'
_publ_section_title
;
Phosphaniminato-Komplexe des Zirconiums: Die Kristallstrukturen von
[ZrCl~3~(NPPh~3~)(HNPPh~3~)~2~] und [ZrCl~2~(NPPh~3~)~2~(HNPPh~3~)~2~]
;
_journal_coden_ASTM ZAACAB
_journal_issue 1
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 217
_journal_page_last 221
_journal_paper_doi
10.1002/1521-3749(200201)628:1<217::AID-ZAAC217>3.0.CO;2-G
_journal_volume 628
_journal_year 2002
_chemical_formula_moiety
;
C54 H47 Cl3 N3 P3 Zr1,C4 H8 O1
;
_chemical_formula_sum 'C58 H55 Cl3 N3 O P3 Zr'
_chemical_name_systematic
;
mer-Trichloro-(triphenylphosphineiminato)-bis(triphenylphosphineimine)-zirconi
um tetrahydrofuran solvate
;
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 71.203(13)
_cell_angle_beta 71.216(13)
_cell_angle_gamma 74.401(13)
_cell_formula_units_Z 2
_cell_length_a 12.0935(15)
_cell_length_b 14.8079(17)
_cell_length_c 18.142(2)
_cell_volume 2861.914
_diffrn_ambient_temperature 193
_exptl_crystal_colour colorless.
_exptl_crystal_density_diffrn 1.277
_exptl_crystal_description prism
_refine_ls_R_factor_gt 4.76
_refine_ls_wR_factor_gt 4.76
_cod_original_formula_sum 'C58 H55 Cl3 N3 O1 P3 Zr1'
_cod_database_code 1100253
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Zr1 Zr 0.66178(3) -0.88750(2) 1.20375(1)
Cl1 Cl 0.72614(8) -0.95794(7) 1.08567(4)
Cl2 Cl 0.46739(9) -0.79626(8) 1.15198(8)
Cl3 Cl 0.55701(14) -0.82638(9) 1.32761(6)
N1 N 0.8072(3) -0.9457(2) 1.23731(15)
N2 N 0.5514(3) -1.0035(2) 1.27021(16)
H1 H 0.500(3) -0.975(3) 1.289(2)
N3 N 0.7070(3) -0.7439(2) 1.13111(19)
H2 H 0.657(3) -0.724(3) 1.116(2)
P1 P 0.90862(8) -0.99331(8) 1.28258(5)
C1 C 1.0153(3) -1.0907(3) 1.24427(19)
C2 C 1.0646(4) -1.1759(4) 1.2927(2)
H3 H 1.03840 -1.18680 1.34960
C3 C 1.1509(4) -1.2451(5) 1.2599(3)
H4 H 1.18410 -1.30250 1.29390
C4 C 1.1882(4) -1.2298(5) 1.1773(3)
H5 H 1.24780 -1.27670 1.15420
C5 C 1.1392(5) -1.1468(5) 1.1283(3)
H6 H 1.16550 -1.13660 1.07140
C6 C 1.0517(4) -1.0780(4) 1.1612(2)
H7 H 1.01650 -1.02200 1.12690
C7 C 0.9969(3) -0.9079(3) 1.27512(18)
C8 C 1.1207(4) -0.9264(4) 1.2542(2)
H8 H 1.16280 -0.98660 1.24290
C9 C 1.1829(4) -0.8585(5) 1.2497(2)
H9 H 1.26730 -0.87200 1.23560
C10 C 1.1233(4) -0.7722(4) 1.2656(2)
H10 H 1.16680 -0.72570 1.26220
C11 C 0.9987(5) -0.7506(4) 1.2869(2)
H11 H 0.95720 -0.69040 1.29840
C12 C 0.9376(4) -0.8209(4) 1.2908(2)
H12 H 0.85320 -0.80770 1.30460
C13 C 0.8526(3) -1.0424(3) 1.38977(18)
C14 C 0.7382(3) -1.0640(3) 1.41835(19)
H13 H 0.69170 -1.05290 1.38180
C15 C 0.6926(4) -1.1018(4) 1.5002(2)
H14 H 0.61500 -1.11690 1.51950
C16 C 0.7590(4) -1.1175(4) 1.5535(2)
H15 H 0.72730 -1.14360 1.60940
C17 C 0.8730(4) -1.0952(4) 1.5256(2)
H16 H 0.91850 -1.10580 1.56270
C18 C 0.9196(4) -1.0578(4) 1.4441(2)
H17 H 0.99700 -1.04260 1.42520
P2 P 0.54074(7) -1.11168(6) 1.27881(4)
C19 C 0.6740(3) -1.1959(3) 1.2946(2)
C20 C 0.6783(4) -1.2592(3) 1.3696(3)
H18 H 0.61010 -1.25980 1.41410
C21 C 0.7866(6) -1.3225(4) 1.3782(4)
H19 H 0.79180 -1.36440 1.42960
C22 C 0.8838(5) -1.3246(4) 1.3140(4)
H20 H 0.95490 -1.36950 1.32050
C23 C 0.8794(4) -1.2623(3) 1.2400(4)
H21 H 0.94770 -1.26360 1.19580
C24 C 0.7761(3) -1.1978(3) 1.2296(3)
H22 H 0.77390 -1.15440 1.17820
C25 C 0.5147(3) -1.1319(3) 1.19307(17)
C26 C 0.4529(3) -1.0557(3) 1.1448(2)
H23 H 0.42870 -0.99310 1.15470
C27 C 0.4269(4) -1.0732(4) 1.0811(2)
H24 H 0.38250 -1.02230 1.04870
C28 C 0.4642(4) -1.1621(5) 1.0647(3)
H25 H 0.44800 -1.17200 1.02030
C29 C 0.5246(4) -1.2359(4) 1.1122(3)
H26 H 0.54950 -1.29790 1.10130
C30 C 0.5504(3) -1.2221(3) 1.1767(2)
H27 H 0.59260 -1.27450 1.20960
C31 C 0.4194(3) -1.1469(2) 1.36455(17)
C32 C 0.3358(4) -1.1908(3) 1.3615(2)
H28 H 0.34100 -1.20420 1.31260
C33 C 0.2433(4) -1.2163(4) 1.4287(2)
H29 H 0.18560 -1.24620 1.42500
C34 C 0.2352(4) -1.1988(3) 1.4994(2)
H30 H 0.17420 -1.21920 1.54590
C35 C 0.3154(5) -1.1513(4) 1.5034(2)
H31 H 0.30850 -1.13680 1.55220
C36 C 0.4061(4) -1.1249(4) 1.4363(2)
H32 H 0.46050 -1.09100 1.43920
P3 P 0.79898(8) -0.67070(7) 1.09533(5)
C37 C 0.7715(3) -0.5825(3) 1.0049(2)
C38 C 0.8489(5) -0.5795(4) 0.9306(3)
H33 H 0.92120 -0.62520 0.92480
C39 C 0.8214(7) -0.5091(5) 0.8631(4)
H34 H 0.87450 -0.50730 0.81130
C40 C 0.7177(6) -0.4425(5) 0.8717(4)
H35 H 0.69830 -0.39560 0.82560
C41 C 0.6422(5) -0.4434(4) 0.9464(4)
H36 H 0.57140 -0.39590 0.95200
C42 C 0.6678(5) -0.5123(4) 1.0134(3)
H37 H 0.61530 -0.51230 1.06520
C43 C 0.7874(4) -0.5970(3) 1.1604(3)
C44 C 0.8361(5) -0.5121(4) 1.1311(4)
H38 H 0.87900 -0.49440 1.07620
C45 C 0.8229(7) -0.4552(5) 1.1798(5)
H39 H 0.85670 -0.39820 1.15940
C46 C 0.7603(7) -0.4808(6) 1.2589(6)
H40 H 0.74940 -0.43980 1.29260
C47 C 0.7119(7) -0.5655(5) 1.2914(4)
H41 H 0.67200 -0.58380 1.34690
C48 C 0.7239(5) -0.6219(4) 1.2405(3)
H42 H 0.68840 -0.67800 1.26060
C49 C 0.9485(3) -0.7337(3) 1.06917(18)
C50 C 0.9683(3) -0.8092(3) 1.0346(2)
H43 H 0.90280 -0.83060 1.03180
C51 C 1.0836(4) -0.8541(3) 1.0039(2)
H44 H 1.09710 -0.90570 0.97980
C52 C 1.1770(4) -0.8231(4) 1.0089(2)
H45 H 1.25600 -0.85240 0.98680
C53 C 1.1585(4) -0.7500(4) 1.0453(2)
H46 H 1.22440 -0.73110 1.05020
C54 C 1.0449(4) -0.7046(3) 1.0747(2)
H47 H 1.03230 -0.65320 1.09880
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
P 1.05
Zr 1.56
|
1100254.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 13:40:45 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176962 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100254.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_1100254
loop_
_publ_author_name
'Gr\"ob, Thorsten'
'Geiseler, Gertraud'
'Harms, Klaus'
'Greiner, Andreas'
'Dehnicke, Kurt'
_publ_section_title
;
Phosphaniminato-Komplexe des Zirconiums: Die Kristallstrukturen von
[ZrCl~3~(NPPh~3~)(HNPPh~3~)~2~] und [ZrCl~2~(NPPh~3~)~2~(HNPPh~3~)~2~]
;
_journal_coden_ASTM ZAACAB
_journal_issue 1
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 217
_journal_page_last 221
_journal_paper_doi
10.1002/1521-3749(200201)628:1<217::AID-ZAAC217>3.0.CO;2-G
_journal_volume 628
_journal_year 2002
_chemical_formula_moiety
;
C72 H62 Cl2 N4 P4 Zr1
;
_chemical_formula_sum 'C72 H62 Cl2 N4 P4 Zr'
_chemical_name_systematic
;
trans-Dichloro-bis(triphenylphosphineiminato)-bis(triphenylphosphineimine)-zir
conium
;
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 67.317(12)
_cell_angle_beta 87.376(12)
_cell_angle_gamma 87.103(13)
_cell_formula_units_Z 4
_cell_length_a 14.4757(15)
_cell_length_b 19.257(2)
_cell_length_c 24.570(2)
_cell_volume 6308.692
_diffrn_ambient_temperature 193
_exptl_crystal_colour colorless.
_exptl_crystal_density_diffrn 1.336
_exptl_crystal_description prism
_refine_ls_R_factor_gt 4.08
_refine_ls_wR_factor_gt 4.08
_cod_original_formula_sum 'C72 H62 Cl2 N4 P4 Zr1'
_cod_database_code 1100254
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Zr1 Zr 0.96889(2) -0.76194(2) 0.20459(1)
Cl1 Cl 0.93045(7) -0.62143(5) 0.16090(5)
Cl2 Cl 0.97891(7) -0.90706(5) 0.24546(5)
N1 N 0.8566(2) -0.7777(2) 0.14443(14)
H1 H 0.87540 -0.82190 0.14440
P1 P 0.77003(6) -0.76162(6) 0.10415(4)
C1 C 0.7221(3) -0.8470(2) 0.10803(19)
N2 N 0.83558(19) -0.78008(18) 0.26255(13)
H2 H 0.79460 -0.78510 0.23900
P2 P 0.77440(6) -0.78883(5) 0.31919(4)
C2 C 0.6952(4) -0.8612(3) 0.0610(3)
H3 H 0.70650 -0.82590 0.02200
N3 N 1.04722(19) -0.75424(18) 0.26633(13)
P3 P 1.11834(6) -0.72450(6) 0.29627(4)
C3 C 0.6519(5) -0.9266(4) 0.0704(5)
H4 H 0.63190 -0.93510 0.03720
N4 N 1.06384(19) -0.75674(17) 0.14041(13)
P4 P 1.13572(7) -0.75819(6) 0.09268(4)
C4 C 0.6368(4) -0.9786(4) 0.1240(6)
H5 H 0.60820 -1.02410 0.12910
C5 C 0.6627(5) -0.9656(3) 0.1707(4)
H6 H 0.65100 -1.00180 0.20940
C6 C 0.7055(4) -0.9013(3) 0.1635(2)
H7 H 0.72430 -0.89350 0.19720
C7 C 0.6758(2) -0.7136(2) 0.12787(16)
C8 C 0.5839(3) -0.7302(2) 0.12515(19)
H8 H 0.57010 -0.76710 0.11020
C9 C 0.5128(3) -0.6934(3) 0.1440(2)
H9 H 0.45030 -0.70450 0.14160
C10 C 0.5336(3) -0.6402(3) 0.1663(2)
H10 H 0.48510 -0.61560 0.18020
C11 C 0.6231(3) -0.6231(2) 0.16857(19)
H11 H 0.63650 -0.58580 0.18330
C12 C 0.6946(3) -0.6593(2) 0.14961(17)
H12 H 0.75680 -0.64710 0.15150
C13 C 0.7948(3) -0.7037(2) 0.02817(17)
C14 C 0.8848(3) -0.6847(3) 0.0113(2)
H13 H 0.93200 -0.70180 0.03960
C15 C 0.9071(4) -0.6403(3) -0.0473(2)
H14 H 0.96930 -0.62680 -0.05880
C16 C 0.8392(4) -0.6160(3) -0.0883(2)
H15 H 0.85470 -0.58710 -0.12850
C17 C 0.7486(4) -0.6336(3) -0.0713(2)
H16 H 0.70150 -0.61590 -0.09950
C18 C 0.7261(3) -0.6769(3) -0.01304(19)
H17 H 0.66340 -0.68840 -0.00130
C19 C 0.7190(2) -0.7021(2) 0.31651(15)
C20 C 0.6271(3) -0.6960(2) 0.33420(18)
H18 H 0.59140 -0.73970 0.35120
C21 C 0.5879(4) -0.6254(3) 0.3269(2)
H19 H 0.52510 -0.62060 0.33820
C22 C 0.6410(5) -0.5629(3) 0.3031(2)
H20 H 0.61430 -0.51480 0.29810
C23 C 0.7307(4) -0.5689(3) 0.2865(2)
H21 H 0.76670 -0.52520 0.27100
C24 C 0.7695(3) -0.6372(2) 0.29210(19)
H22 H 0.83190 -0.64040 0.27910
C25 C 0.6833(2) -0.8536(2) 0.32859(16)
C26 C 0.6144(3) -0.8319(3) 0.2869(2)
H23 H 0.61220 -0.78220 0.25770
C27 C 0.5493(3) -0.8824(3) 0.2879(2)
H24 H 0.50220 -0.86760 0.25960
C28 C 0.5533(3) -0.9544(3) 0.3305(3)
H25 H 0.50960 -0.98970 0.33050
C29 C 0.6193(3) -0.9761(2) 0.3728(3)
H26 H 0.62030 -1.02550 0.40250
C30 C 0.6845(3) -0.9255(2) 0.3719(2)
H27 H 0.73030 -0.94020 0.40110
C31 C 0.8407(2) -0.8259(2) 0.38511(16)
C32 C 0.8116(3) -0.8143(2) 0.43557(17)
H28 H 0.75890 -0.78220 0.43430
C33 C 0.8582(3) -0.8488(2) 0.48781(19)
H29 H 0.83730 -0.84080 0.52220
C34 C 0.9348(3) -0.8945(2) 0.48951(19)
H30 H 0.96700 -0.91810 0.52520
C35 C 0.9649(3) -0.9061(2) 0.43992(19)
H31 H 1.01800 -0.93790 0.44150
C36 C 0.9191(3) -0.8721(2) 0.38781(17)
H32 H 0.94090 -0.88020 0.35360
C37 C 1.2033(3) -0.7972(2) 0.33539(17)
C38 C 1.2918(3) -0.7831(3) 0.3476(2)
H33 H 1.30890 -0.73270 0.33780
C39 C 1.3551(3) -0.8414(3) 0.3736(2)
H34 H 1.41600 -0.83060 0.38000
C40 C 1.3310(3) -0.9145(3) 0.3902(2)
H35 H 1.37400 -0.95440 0.40960
C41 C 1.2438(3) -0.9302(3) 0.3787(2)
H36 H 1.22660 -0.98100 0.39040
C42 C 1.1808(3) -0.8714(3) 0.34997(19)
H37 H 1.12200 -0.88250 0.34030
C43 C 1.0667(2) -0.6883(2) 0.34936(17)
C44 C 1.0704(3) -0.7280(2) 0.40939(18)
H38 H 1.10680 -0.77340 0.42460
C45 C 1.0210(3) -0.7017(3) 0.4478(2)
H39 H 1.02330 -0.72950 0.48920
C46 C 0.9690(3) -0.6360(3) 0.4265(2)
H40 H 0.93530 -0.61850 0.45310
C47 C 0.9655(3) -0.5955(3) 0.3673(2)
H41 H 0.93040 -0.54930 0.35270
C48 C 1.0132(3) -0.6216(2) 0.3280(2)
H42 H 1.00920 -0.59390 0.28660
C49 C 1.1884(2) -0.6489(2) 0.24686(18)
C50 C 1.2356(3) -0.6024(2) 0.2656(2)
H43 H 1.22650 -0.60570 0.30500
C51 C 1.2959(3) -0.5510(3) 0.2281(2)
H44 H 1.32930 -0.52000 0.24180
C52 C 1.3071(3) -0.5449(2) 0.1710(2)
H45 H 1.34880 -0.50970 0.14500
C53 C 1.2585(3) -0.5894(3) 0.1506(2)
H46 H 1.26600 -0.58450 0.11070
C54 C 1.1989(3) -0.6412(2) 0.18867(18)
H47 H 1.16490 -0.67160 0.17470
C55 C 1.0954(3) -0.7995(3) 0.04397(19)
C56 C 1.0464(3) -0.8641(3) 0.0693(2)
H48 H 1.03910 -0.88650 0.11110
C57 C 1.0072(4) -0.8975(4) 0.0349(4)
H49 H 0.97380 -0.94230 0.05300
C58 C 1.0178(4) -0.8643(5) -0.0265(4)
H50 H 0.99230 -0.88680 -0.05040
C59 C 1.0656(4) -0.7984(4) -0.0524(3)
H51 H 1.07140 -0.77500 -0.09420
C60 C 1.1046(3) -0.7667(3) -0.0178(2)
H52 H 1.13830 -0.72210 -0.03590
C61 C 1.1702(3) -0.6640(2) 0.04548(17)
C62 C 1.1076(3) -0.6054(2) 0.0419(2)
H53 H 1.05040 -0.61640 0.06340
C63 C 1.1270(3) -0.5314(3) 0.0076(2)
H54 H 1.08260 -0.49230 0.00520
C64 C 1.2090(3) -0.5142(3) -0.0226(2)
H55 H 1.22260 -0.46320 -0.04550
C65 C 1.2716(4) -0.5706(3) -0.0197(2)
H56 H 1.32880 -0.55860 -0.04120
C66 C 1.2532(3) -0.6453(3) 0.0141(2)
H57 H 1.29800 -0.68380 0.01570
C67 C 1.2407(3) -0.8131(2) 0.12361(18)
C68 C 1.2512(3) -0.8372(2) 0.18394(19)
H58 H 1.20510 -0.82380 0.20720
C69 C 1.3277(3) -0.8805(3) 0.2107(2)
H59 H 1.33450 -0.89620 0.25210
C70 C 1.3948(3) -0.9011(3) 0.1769(2)
H60 H 1.44680 -0.93180 0.19540
C71 C 1.3861(3) -0.8771(3) 0.1173(2)
H61 H 1.43330 -0.88990 0.09430
C72 C 1.3084(3) -0.8341(3) 0.0898(2)
H62 H 1.30170 -0.81920 0.04850
Zr2 Zr 0.56593(2) -0.25558(2) 0.29494(1)
Cl3 Cl 0.55473(7) -0.11731(5) 0.27684(5)
Cl4 Cl 0.55328(7) -0.39788(5) 0.33798(4)
N5 N 0.70175(19) -0.26010(18) 0.27536(13)
P5 P 0.80430(6) -0.28769(6) 0.27252(4)
N6 N 0.59885(18) -0.27596(16) 0.39259(12)
H63 H 0.59810 -0.32520 0.41110
P6 P 0.62174(6) -0.24692(5) 0.44239(4)
N7 N 0.40716(18) -0.24917(17) 0.32099(13)
H64 H 0.39210 -0.20250 0.29800
P7 P 0.31216(6) -0.27625(5) 0.35364(4)
N8 N 0.51897(18) -0.23973(17) 0.21532(12)
P8 P 0.49597(6) -0.21588(6) 0.14995(4)
C73 C 0.8516(2) -0.3434(2) 0.34444(16)
C74 C 0.8159(3) -0.4126(3) 0.3765(2)
H65 H 0.77110 -0.43190 0.35940
C75 C 0.8440(3) -0.4547(3) 0.4333(2)
H66 H 0.81890 -0.50270 0.45450
C76 C 0.9073(3) -0.4280(3) 0.45914(19)
H67 H 0.92610 -0.45700 0.49820
C77 C 0.9433(3) -0.3593(3) 0.42818(19)
H68 H 0.98760 -0.34020 0.44570
C78 C 0.9156(3) -0.3171(3) 0.37129(18)
H69 H 0.94090 -0.26910 0.35030
C79 C 0.8818(2) -0.2105(2) 0.23927(16)
C80 C 0.9776(3) -0.2199(3) 0.23438(19)
H70 H 1.00490 -0.26920 0.24620
C81 C 1.0331(3) -0.1584(3) 0.2126(2)
H71 H 1.09840 -0.16550 0.21020
C82 C 0.9942(4) -0.0873(3) 0.1945(2)
H72 H 1.03280 -0.04520 0.17980
C83 C 0.8996(3) -0.0760(3) 0.1974(2)
H73 H 0.87270 -0.02640 0.18410
C84 C 0.8441(3) -0.1384(2) 0.22026(19)
H74 H 0.77890 -0.13110 0.22270
C85 C 0.8213(2) -0.3470(2) 0.23029(16)
C86 C 0.7501(3) -0.3501(2) 0.19534(17)
H75 H 0.69250 -0.32480 0.19660
C87 C 0.7617(3) -0.3895(2) 0.15899(19)
H76 H 0.71280 -0.39030 0.13480
C88 C 0.8440(3) -0.4275(3) 0.1578(2)
H77 H 0.85240 -0.45370 0.13210
C89 C 0.9141(3) -0.4278(3) 0.1934(2)
H78 H 0.97000 -0.45570 0.19330
C90 C 0.9036(3) -0.3875(3) 0.2294(2)
H79 H 0.95280 -0.38740 0.25370
C91 C 0.5247(2) -0.1945(2) 0.45951(16)
C92 C 0.4562(2) -0.1623(2) 0.41977(18)
H80 H 0.45660 -0.17010 0.38380
C93 C 0.3863(3) -0.1185(3) 0.4324(2)
H81 H 0.33950 -0.09570 0.40450
C94 C 0.3831(3) -0.1074(2) 0.48307(19)
H82 H 0.33390 -0.07770 0.49100
C95 C 0.4512(3) -0.1390(3) 0.5237(2)
H83 H 0.45060 -0.12990 0.55910
C96 C 0.5201(3) -0.1837(3) 0.51218(19)
H84 H 0.56540 -0.20780 0.54090
C97 C 0.7158(2) -0.1825(2) 0.42466(16)
C98 C 0.7545(2) -0.1545(2) 0.36780(18)
H85 H 0.73530 -0.17230 0.33920
C99 C 0.8216(3) -0.1005(3) 0.3530(2)
H86 H 0.84760 -0.08110 0.31410
C100 C 0.8504(3) -0.0750(2) 0.3937(2)
H87 H 0.89570 -0.03770 0.38290
C101 C 0.8143(3) -0.1031(2) 0.4505(2)
H88 H 0.83530 -0.08590 0.47900
C102 C 0.7472(3) -0.1566(2) 0.46587(18)
H89 H 0.72220 -0.17580 0.50510
C103 C 0.6491(2) -0.3240(2) 0.51059(15)
C104 C 0.7393(3) -0.3432(2) 0.53017(17)
H90 H 0.78890 -0.31270 0.50910
C105 C 0.7563(3) -0.4068(2) 0.58025(19)
H91 H 0.81770 -0.41970 0.59380
C106 C 0.6845(3) -0.4515(2) 0.61067(17)
H92 H 0.69680 -0.49540 0.64480
C107 C 0.5958(3) -0.4331(2) 0.59215(18)
H93 H 0.54650 -0.46380 0.61360
C108 C 0.5781(3) -0.3697(2) 0.54203(17)
H94 H 0.51650 -0.35730 0.52890
C109 C 0.2507(2) -0.3327(2) 0.32427(16)
C110 C 0.1764(2) -0.3764(2) 0.35343(19)
H95 H 0.15810 -0.37990 0.39200
C111 C 0.1288(3) -0.4149(2) 0.3270(2)
H96 H 0.07730 -0.44360 0.34710
C112 C 0.1556(3) -0.4116(3) 0.2719(3)
H97 H 0.12300 -0.43820 0.25390
C113 C 0.2293(4) -0.3700(3) 0.2431(2)
H98 H 0.24800 -0.36820 0.20500
C114 C 0.2771(3) -0.3304(2) 0.26845(19)
H99 H 0.32810 -0.30150 0.24770
C115 C 0.3250(2) -0.33376(19) 0.43063(15)
C116 C 0.3682(3) -0.4038(2) 0.44558(17)
H100 H 0.39110 -0.41960 0.41520
C117 C 0.3789(3) -0.4516(2) 0.50387(17)
H101 H 0.40900 -0.49960 0.51320
C118 C 0.3461(2) -0.4297(2) 0.54800(17)
H102 H 0.35240 -0.46290 0.58800
C119 C 0.3043(3) -0.3605(2) 0.53479(17)
H103 H 0.28240 -0.34520 0.56560
C120 C 0.2936(3) -0.3121(2) 0.47609(16)
H104 H 0.26460 -0.26370 0.46710
C121 C 0.2303(2) -0.1992(2) 0.34679(15)
C122 C 0.1419(2) -0.2106(2) 0.37335(18)
H105 H 0.12490 -0.26020 0.39800
C123 C 0.0791(3) -0.1516(3) 0.3645(2)
H106 H 0.01970 -0.16030 0.38350
C124 C 0.1021(3) -0.0811(3) 0.3286(2)
H107 H 0.05790 -0.04070 0.32160
C125 C 0.1882(4) -0.0673(2) 0.3022(2)
H108 H 0.20380 -0.01730 0.27770
C126 C 0.2534(3) -0.1267(2) 0.31118(18)
H109 H 0.31320 -0.11710 0.29290
C127 C 0.3835(3) -0.1675(2) 0.13124(16)
C128 C 0.3157(3) -0.1884(3) 0.10335(19)
H110 H 0.32720 -0.22940 0.09130
C129 C 0.2308(3) -0.1495(3) 0.0929(2)
H111 H 0.18440 -0.16440 0.07400
C130 C 0.2131(3) -0.0902(3) 0.1095(2)
H112 H 0.15530 -0.06320 0.10120
C131 C 0.2790(3) -0.0696(3) 0.1383(2)
H113 H 0.26630 -0.02890 0.15060
C132 C 0.3642(3) -0.1082(2) 0.14951(18)
H114 H 0.40950 -0.09410 0.16970
C133 C 0.5786(3) -0.1536(2) 0.09871(15)
C134 C 0.5574(3) -0.1053(2) 0.04161(17)
H115 H 0.49580 -0.10070 0.02850
C135 C 0.6266(4) -0.0636(2) 0.00371(18)
H116 H 0.61230 -0.03030 -0.03530
C136 C 0.7161(4) -0.0709(3) 0.0229(2)
H117 H 0.76400 -0.04440 -0.00360
C137 C 0.7364(3) -0.1161(3) 0.0800(2)
H118 H 0.79750 -0.11900 0.09340
C138 C 0.6684(3) -0.1573(2) 0.11792(18)
H119 H 0.68280 -0.18850 0.15740
C139 C 0.4968(2) -0.2958(2) 0.12802(16)
C140 C 0.4978(2) -0.3669(2) 0.17260(19)
H120 H 0.49470 -0.37220 0.21270
C141 C 0.5031(3) -0.4303(2) 0.1589(2)
H121 H 0.50310 -0.47880 0.18970
C142 C 0.5085(3) -0.4239(3) 0.1013(2)
H122 H 0.51180 -0.46790 0.09250
C143 C 0.5091(3) -0.3539(3) 0.0563(2)
H123 H 0.51320 -0.34950 0.01640
C144 C 0.5037(3) -0.2899(2) 0.06925(18)
H124 H 0.50470 -0.24160 0.03810
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
P 1.05
Zr 1.56
|
1100255.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 11:33:54 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176949 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100255.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_1100255
loop_
_publ_author_name
'Gr\"ob, Thorsten'
'Chitsaz, Soheila'
'Harms, Klaus'
'Dehnicke, Kurt'
_publ_section_title
;
Phosphaniminate von Alkalimetallen: Die Kristallstrukturen von
[KNPCy~3~]~4~, [KNPCy~3~]~4~·2OPCy~3~, [CsNPCy~3~]~4~·4OPCy~3~
und [Li~4~(NPPh~3~)(OSiMe~2~NPPh~3~)~3~(DME)]
;
_journal_coden_ASTM ZAACAB
_journal_issue 2
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 473
_journal_page_last 479
_journal_paper_doi
10.1002/1521-3749(200202)628:2<473::AID-ZAAC473>3.0.CO;2-Z
_journal_volume 628
_journal_year 2002
_chemical_formula_moiety 'C72 H132 K4 N4 P4'
_chemical_formula_sum 'C72 H132 K4 N4 P4'
_chemical_name_systematic
;
tetrakis(\m~3~-Tricyclohexylphosphoraneiminato)-tetra-potassium
;
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 78.952(10)
_cell_angle_beta 81.215(10)
_cell_angle_gamma 66.232(8)
_cell_formula_units_Z 2
_cell_length_a 13.8983(10)
_cell_length_b 14.0806(10)
_cell_length_c 22.052(2)
_cell_volume 3862.567
_diffrn_ambient_temperature 193
_exptl_crystal_colour colorless.
_exptl_crystal_density_diffrn 1.147
_exptl_crystal_description prism
_refine_ls_R_factor_gt 4.18
_refine_ls_wR_factor_gt 4.18
_cod_database_code 1100255
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
K1 K 0.67878(7) 0.60954(6) 0.31618(4)
N1 N 0.7818(2) 0.7152(2) 0.34444(13)
P1 P 0.76935(7) 0.76491(7) 0.40280(4)
K2 K 0.77336(7) 0.79510(6) 0.22364(4)
N2 N 0.6528(2) 0.6989(2) 0.19609(13)
P2 P 0.54406(8) 0.74740(7) 0.17049(4)
K3 K 0.83724(6) 0.54101(6) 0.17293(4)
N3 N 0.9547(2) 0.6499(2) 0.18668(13)
P3 P 1.03988(8) 0.65925(7) 0.13540(4)
K4 K 0.95227(6) 0.55058(6) 0.30456(4)
N4 N 0.8420(2) 0.4365(2) 0.28960(14)
P4 P 0.83968(8) 0.32598(7) 0.30466(4)
C1 C 0.7536(3) 0.6805(3) 0.47688(16)
H1 H 0.68370 0.67590 0.47700
C2 C 0.8360(4) 0.5678(3) 0.47565(19)
H2 H 0.83140 0.54270 0.43760
H3 H 0.90750 0.56800 0.47410
C3 C 0.8197(4) 0.4918(3) 0.5327(2)
H4 H 0.75270 0.48350 0.53110
H5 H 0.87800 0.42220 0.53180
C4 C 0.8165(5) 0.5315(4) 0.5921(2)
H6 H 0.80150 0.48350 0.62770
H7 H 0.88650 0.53180 0.59590
C5 C 0.7340(5) 0.6402(4) 0.5941(2)
H8 H 0.73690 0.66500 0.63270
H9 H 0.66330 0.63880 0.59470
C6 C 0.7510(4) 0.7166(3) 0.53787(17)
H10 H 0.69340 0.78650 0.53950
H11 H 0.81840 0.72380 0.54000
C7 C 0.8843(3) 0.7946(3) 0.41512(15)
H12 H 0.93170 0.72960 0.43980
C8 C 0.8656(3) 0.8838(3) 0.45164(17)
H13 H 0.82660 0.87320 0.49210
H14 H 0.82180 0.95140 0.42850
C9 C 0.9702(3) 0.8880(3) 0.46236(19)
H15 H 0.95550 0.94860 0.48390
H16 H 1.01070 0.82350 0.48940
C10 C 1.0355(3) 0.8980(3) 0.4023(2)
H17 H 1.10460 0.89450 0.41130
H18 H 0.99940 0.96740 0.37790
C11 C 1.0533(3) 0.8123(3) 0.3639(2)
H19 H 1.09040 0.82580 0.32310
H20 H 1.09860 0.74360 0.38540
C12 C 0.9490(3) 0.8086(3) 0.35406(17)
H21 H 0.96310 0.74970 0.33110
H22 H 0.90750 0.87440 0.32840
C13 C 0.6541(3) 0.8914(2) 0.40927(16)
H23 H 0.66020 0.91980 0.44610
C14 C 0.6550(3) 0.9710(3) 0.35174(18)
H24 H 0.72010 0.98480 0.34850
H25 H 0.65640 0.94060 0.31450
C15 C 0.5600(3) 1.0741(3) 0.3526(2)
H26 H 0.56200 1.10840 0.38740
H27 H 0.56320 1.12140 0.31350
C16 C 0.4580(3) 1.0569(3) 0.3598(2)
H28 H 0.45290 1.02870 0.32310
H29 H 0.39750 1.12460 0.36230
C17 C 0.4535(3) 0.9808(3) 0.4177(2)
H30 H 0.38840 0.96720 0.42030
H31 H 0.45050 1.01280 0.45460
C18 C 0.5494(3) 0.8766(3) 0.41848(19)
H32 H 0.54600 0.83180 0.45860
H33 H 0.54650 0.83980 0.38520
C19 C 0.5026(3) 0.8868(3) 0.1315(2)
H34 H 0.51310 0.87310 0.08770
C20 C 0.5751(5) 0.9329(4) 0.1272(4)
H35 H 0.64230 0.88540 0.10820
H36 H 0.58760 0.93370 0.17010
C21 C 0.5541(5) 1.0409(4) 0.0927(3)
H37 H 0.59390 1.07280 0.11000
H38 H 0.58030 1.03580 0.04870
C22 C 0.4397(7) 1.1106(4) 0.0965(4)
H39 H 0.42500 1.14700 0.13310
H40 H 0.42780 1.16500 0.05950
C23 C 0.3665(6) 1.0676(4) 0.1004(4)
H41 H 0.35090 1.07060 0.05760
H42 H 0.30090 1.11380 0.12160
C24 C 0.3890(4) 0.9592(3) 0.1319(2)
H43 H 0.35120 0.92830 0.11220
H44 H 0.35930 0.96230 0.17560
C25 C 0.4293(3) 0.7510(3) 0.22839(15)
H45 H 0.36300 0.78920 0.20680
C26 C 0.4245(3) 0.8106(3) 0.28111(16)
H46 H 0.49390 0.78000 0.29860
H47 H 0.41090 0.88470 0.26380
C27 C 0.3396(3) 0.8070(3) 0.33292(18)
H48 H 0.34350 0.84240 0.36670
H49 H 0.26920 0.84530 0.31690
C28 C 0.3533(4) 0.6946(3) 0.35842(18)
H50 H 0.42120 0.65810 0.37750
H51 H 0.29580 0.69440 0.39100
C29 C 0.3515(4) 0.6367(3) 0.30761(18)
H52 H 0.28110 0.66910 0.29140
H53 H 0.36400 0.56290 0.32510
C30 C 0.4357(3) 0.6394(3) 0.25442(17)
H54 H 0.42770 0.60660 0.22060
H55 H 0.50640 0.59710 0.26940
C31 C 0.5259(3) 0.6793(3) 0.11093(16)
H56 H 0.53190 0.60840 0.13320
C32 C 0.4201(4) 0.7251(3) 0.0828(2)
H57 H 0.40970 0.79540 0.05930
H58 H 0.36270 0.73360 0.11650
C33 C 0.4131(4) 0.6552(4) 0.0393(2)
H59 H 0.41490 0.58770 0.06370
H60 H 0.34540 0.69000 0.01990
C34 C 0.5043(4) 0.6344(4) -0.01100(19)
H61 H 0.50140 0.58490 -0.03630
H62 H 0.49710 0.70090 -0.03860
C35 C 0.6096(4) 0.5893(3) 0.01640(18)
H63 H 0.66650 0.58170 -0.01760
H64 H 0.62070 0.51860 0.03950
C36 C 0.6165(3) 0.6579(3) 0.05987(17)
H65 H 0.61480 0.72540 0.03570
H66 H 0.68450 0.62280 0.07900
C37 C 1.0698(4) 0.7798(3) 0.12622(18)
H67 H 1.14240 0.76020 0.10460
H68? H 1.01060 0.82550 0.10000
C38 C 1.0798(9) 0.8022(10) 0.1897(6)
H69 H 1.01120 0.81640 0.21460
H70 H 1.13260 0.73870 0.21130
C39 C 1.1119(8) 0.8940(5) 0.1867(3)
H71 H 1.18630 0.87490 0.16950
H72 H 1.10670 0.91030 0.22910
C40 C 1.0419(12) 0.9902(8) 0.1467(6)
H73 H 0.96930 1.01520 0.16720
H74 H 1.06840 1.04680 0.14240
C41 C 1.0393(11) 0.9670(6) 0.0844(4)
H75 H 1.10990 0.95100 0.06170
H76 H 0.98850 1.02940 0.06070
C42 C 1.0066(7) 0.8727(5) 0.0897(3)
H77 H 0.93250 0.89330 0.10760
H78 H 1.00940 0.85690 0.04740
C43? C 1.0243(18) 0.8357(18) 0.1827(12)
H79? H 1.06800 0.79540 0.21760
H80? H 0.95230 0.83700 0.19490
C44? C 1.0192(15) 0.9495(14) 0.1720(9)
H81? H 0.95690 0.99590 0.14930
H82? H 1.01030 0.97350 0.21260
C45? C 1.1159(17) 0.9585(15) 0.1362(8)
H83? H 1.17620 0.92170 0.16210
H84? H 1.10570 1.03340 0.12690
C46? C 1.1420(13) 0.9132(10) 0.0764(6)
H85? H 1.21090 0.91400 0.05700
H86? H 1.08780 0.95770 0.04740
C47? C 1.1470(9) 0.7998(8) 0.0866(5)
H87? H 1.14510 0.78120 0.04590
H88? H 1.21600 0.75250 0.10230
C48 C 1.0119(3) 0.6528(3) 0.05565(16)
H89 H 1.01480 0.57990 0.05850
C49 C 1.0902(4) 0.6623(3) -0.00005(17)
H90 H 1.09060 0.73380 -0.00700
H91 H 1.16210 0.61160 0.00910
C50 C 1.0608(5) 0.6411(4) -0.0587(2)
H92 H 1.10910 0.65340 -0.09440
H93 H 1.06970 0.56670 -0.05370
C51 C 0.9486(5) 0.7104(4) -0.07200(19)
H94 H 0.93130 0.69140 -0.10880
H95 H 0.94180 0.78430 -0.08180
C52 C 0.8709(4) 0.7000(4) -0.01757(19)
H96 H 0.87160 0.62820 -0.01060
H97 H 0.79890 0.75000 -0.02690
C53 C 0.8996(4) 0.7222(3) 0.04085(18)
H98 H 0.89110 0.79660 0.03530
H99 H 0.85040 0.71110 0.07630
C54 C 1.1724(3) 0.5500(3) 0.14171(16)
H100 H 1.21750 0.55720 0.10260
C55 C 1.1586(3) 0.4459(3) 0.1481(2)
H101 H 1.10450 0.44410 0.18270
H102 H 1.13140 0.44350 0.10970
C56 C 1.2583(4) 0.3483(3) 0.1599(2)
H103 H 1.24070 0.28530 0.16730
H104 H 1.30900 0.34310 0.12270
C57 C 1.3084(4) 0.3512(3) 0.2147(2)
H105 H 1.37570 0.28950 0.21930
H106 H 1.26120 0.34750 0.25280
C58 C 1.3292(4) 0.4508(3) 0.2070(3)
H107 H 1.38210 0.45080 0.17140
H108 H 1.35880 0.45260 0.24460
C59 C 1.2289(4) 0.5481(3) 0.1962(2)
H109 H 1.24680 0.61090 0.18880
H110 H 1.18010 0.55250 0.23420
C60 C 0.7805(3) 0.2917(3) 0.24526(17)
H111 H 0.83010 0.29180 0.20730
C61 C 0.7763(4) 0.1826(3) 0.2541(2)
H112 H 0.84730 0.12860 0.26220
H113 H 0.72730 0.17580 0.29070
C62 C 0.7398(4) 0.1632(3) 0.1971(3)
H114 H 0.79570 0.15700 0.16260
H115 H 0.73050 0.09570 0.20680
C63 C 0.6386(4) 0.2481(3) 0.1762(2)
H116 H 0.57970 0.24570 0.20720
H117 H 0.62460 0.23560 0.13630
C64 C 0.6432(4) 0.3556(3) 0.1681(2)
H118 H 0.69400 0.36190 0.13230
H119 H 0.57290 0.40990 0.15880
C65 C 0.6762(3) 0.3750(3) 0.2252(2)
H120 H 0.62080 0.37740 0.25960
H121 H 0.68200 0.44420 0.21680
C66 C 0.7692(3) 0.2995(3) 0.38133(19)
H122 H 0.79740 0.32810 0.40950
C67 C 0.6515(4) 0.3704(4) 0.3849(3)
H123 H 0.61480 0.34870 0.35850
H124 H 0.64310 0.44380 0.36880
C68 C 0.6009(6) 0.3648(4) 0.4517(3)
H125 H 0.62740 0.40060 0.47570
H126 H 0.52370 0.40370 0.45110
C69 C 0.6208(5) 0.2608(5) 0.4831(2)
H127 H 0.57980 0.23100 0.46540
H128 H 0.59510 0.26450 0.52740
C70 C 0.7325(5) 0.1895(4) 0.4793(2)
H129 H 0.73750 0.11700 0.49470
H130 H 0.77020 0.20780 0.50700
C71 C 0.7874(5) 0.1927(4) 0.4140(2)
H131 H 0.86430 0.15330 0.41650
H132 H 0.76270 0.15660 0.38930
C72 C 0.9698(3) 0.2145(2) 0.30948(15)
H133 H 0.95720 0.14860 0.32490
C73 C 1.0354(3) 0.2272(3) 0.35540(17)
H134 H 1.04540 0.29410 0.34180
H135 H 0.99600 0.23100 0.39680
C74 C 1.1430(3) 0.1372(3) 0.36043(18)
H136 H 1.18350 0.15110 0.38850
H137 H 1.13320 0.07150 0.37880
C75 C 1.2052(3) 0.1232(3) 0.29783(18)
H138 H 1.22460 0.18440 0.28220
H139 H 1.27110 0.05980 0.30230
C76 C 1.1415(3) 0.1123(3) 0.25165(19)
H140 H 1.13110 0.04550 0.26430
H141 H 1.18140 0.10970 0.21030
C77 C 1.0348(3) 0.2024(3) 0.24703(16)
H142 H 0.99510 0.19050 0.21760
H143 H 1.04530 0.26830 0.23030
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
K 1.53
N 0.83
P 1.05
|
1100256.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 11:33:54 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176949 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100256.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_1100256
loop_
_publ_author_name
'Gr\"ob, Thorsten'
'Chitsaz, Soheila'
'Harms, Klaus'
'Dehnicke, Kurt'
_publ_section_title
;
Phosphaniminate von Alkalimetallen: Die Kristallstrukturen von
[KNPCy~3~]~4~, [KNPCy~3~]~4~·2OPCy~3~, [CsNPCy~3~]~4~·4OPCy~3~
und [Li~4~(NPPh~3~)(OSiMe~2~NPPh~3~)~3~(DME)]
;
_journal_coden_ASTM ZAACAB
_journal_issue 2
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 473
_journal_page_last 479
_journal_paper_doi
10.1002/1521-3749(200202)628:2<473::AID-ZAAC473>3.0.CO;2-Z
_journal_volume 628
_journal_year 2002
_chemical_formula_moiety 'C108 H198 K4 N4 O2 P6'
_chemical_formula_sum 'C108 H198 K4 N4 O2 P6'
_chemical_name_systematic
;
tetrakis(\m~3~-Tricyclohexylphosphoraneiminato)-bis(tricyclohexylphosphine oxi
de)-tetra-potassium
;
_space_group_IT_number 60
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 60
_symmetry_space_group_name_Hall '-P 2n 2ab'
_symmetry_space_group_name_H-M 'P b c n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 29.4359(18)
_cell_length_b 20.4820(11)
_cell_length_c 18.9377(8)
_cell_volume 11417.655
_diffrn_ambient_temperature 193
_exptl_crystal_colour colorless.
_exptl_crystal_density_diffrn 1.121
_exptl_crystal_description irregular
_refine_ls_R_factor_gt 4.28
_refine_ls_wR_factor_gt 4.28
_cod_database_code 1100256
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,1/2-z
3 1/2-x,1/2+y,z
4 x,-y,1/2+z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-1/2+z
7 -1/2+x,-1/2-y,-z
8 -x,y,-1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
K1 K 0.00494(2) 0.13171(4) 0.15847(4)
K2 K 0.06328(2) 0.25607(4) 0.25515(5)
P1 P 0.00999(3) 0.30014(5) 0.07288(6)
P2 P 0.10808(2) 0.06450(5) 0.26757(5)
P3 P 0.17627(2) 0.37197(5) 0.24013(5)
N1 N 0.00400(8) 0.25988(14) 0.14097(14)
N2 N 0.06914(7) 0.11388(14) 0.26234(16)
O1 O 0.12982(6) 0.34290(12) 0.22828(13)
C1 C -0.0143(4) 0.2715(6) -0.0088(6)
H1 H 0.00900 0.24150 -0.02940
C2 C -0.0557(4) 0.2276(7) 0.0076(6)
H2 H -0.08100 0.25530 0.02490
H3 H -0.04750 0.19680 0.04580
C3 C -0.07312(11) 0.1863(2) -0.0604(3)
H4? H -0.04920 0.15600 -0.07700
H5? H -0.10060 0.16080 -0.04860
H6 H -0.07470 0.13830 -0.06600
H7 H -0.10240 0.20090 -0.03990
C4 C -0.0840(6) 0.2389(11) -0.1182(11)
H8 H -0.09340 0.21630 -0.16210
H9 H -0.10990 0.26570 -0.10200
C5 C -0.0438(4) 0.2843(7) -0.1352(6)
H10 H -0.01860 0.25890 -0.15630
H11 H -0.05330 0.31820 -0.16940
C6 C -0.02905(11) 0.3146(2) -0.0691(2)
H12 H -0.05430 0.34230 -0.05180
H13 H -0.00340 0.34420 -0.08030
H14? H 0.00150 0.30640 -0.08900
H15? H -0.03250 0.36200 -0.06010
C7 C -0.00317(9) 0.38854(16) 0.07698(19)
H16 H 0.00380 0.40790 0.02980
C8 C -0.05363(9) 0.4016(2) 0.0931(2)
H17 H -0.07260 0.38060 0.05640
H18 H -0.06150 0.38160 0.13910
C9 C -0.06455(12) 0.4739(2) 0.0956(2)
H19 H -0.05900 0.49350 0.04870
H20 H -0.09710 0.47990 0.10720
C10 C -0.03571(11) 0.5079(2) 0.1502(2)
H21 H -0.04360 0.49140 0.19780
H22 H -0.04210 0.55540 0.14910
C11 C 0.01434(11) 0.4964(2) 0.1362(2)
H23 H 0.02290 0.51750 0.09110
H24 H 0.03240 0.51680 0.17440
C12 C 0.02553(10) 0.4246(2) 0.1325(2)
H25 H 0.02030 0.40450 0.17930
H26 H 0.05810 0.41930 0.12080
C13? C 0.0597(5) 0.2928(8) 0.0214(10)
H27? H 0.05310 0.25710 -0.01310
C14 C 0.08138(11) 0.3473(2) -0.0226(2)
H28 H 0.05780 0.36510 -0.05440
H29 H 0.09040 0.38280 0.01000
C15? C 0.1194(6) 0.3308(9) -0.0639(9)
H30? H 0.13040 0.37010 -0.08900
H31? H 0.11040 0.29800 -0.09970
C16? C 0.1564(7) 0.3039(13) -0.0194(14)
H32? H 0.16710 0.33880 0.01270
H33? H 0.18220 0.29220 -0.05060
C17 C 0.14455(11) 0.2453(2) 0.0242(2)
H34 H 0.16950 0.23440 0.05720
H35 H 0.13850 0.20700 -0.00630
C18? C 0.0989(4) 0.2664(10) 0.0674(9)
H36? H 0.08770 0.22800 0.09400
H37? H 0.10720 0.30030 0.10240
C19 C 0.13407(9) 0.03805(18) 0.18285(18)
H38 H 0.15510 0.00080 0.19300
C20 C 0.16148(11) 0.0921(2) 0.1483(2)
H39 H 0.18650 0.10510 0.18030
H40 H 0.14170 0.13060 0.14120
C21 C 0.18138(11) 0.0712(2) 0.0774(2)
H41 H 0.19790 0.10830 0.05600
H42 H 0.20330 0.03520 0.08490
C22 C 0.14418(12) 0.0487(2) 0.0275(2)
H43 H 0.12360 0.08570 0.01680
H44 H 0.15790 0.03370 -0.01740
C23 C 0.11721(11) -0.0065(2) 0.0602(2)
H45 H 0.13720 -0.04500 0.06680
H46 H 0.09220 -0.01920 0.02810
C24 C 0.09759(11) 0.0140(2) 0.1313(2)
H47 H 0.08150 -0.02370 0.15260
H48 H 0.07510 0.04920 0.12370
C25 C 0.15901(9) 0.09329(19) 0.31856(19)
H49 H 0.17010 0.13330 0.29360
C26 C 0.14562(10) 0.1154(2) 0.3922(2)
H50 H 0.13320 0.07760 0.41850
H51 H 0.12120 0.14850 0.38840
C27 C 0.18541(11) 0.1444(2) 0.4339(2)
H52 H 0.17530 0.15450 0.48260
H53 H 0.19520 0.18570 0.41140
C28 C 0.22568(11) 0.0969(2) 0.4367(2)
H54 H 0.25150 0.11780 0.46140
H55 H 0.21690 0.05740 0.46350
C29 C 0.23995(10) 0.0778(2) 0.3639(2)
H56 H 0.26540 0.04640 0.36690
H57 H 0.25080 0.11690 0.33830
C30 C 0.20029(9) 0.0465(2) 0.3228(2)
H58 H 0.19100 0.00550 0.34650
H59 H 0.21050 0.03550 0.27450
C31 C 0.09569(10) -0.0171(2) 0.3118(2)
H60 H 0.10540 -0.01080 0.36190
C32 C 0.12143(12) -0.0772(2) 0.2877(2)
H61 H 0.15440 -0.06810 0.29040
H62 H 0.11380 -0.08600 0.23770
C33 C 0.11090(14) -0.1383(2) 0.3314(3)
H63 H 0.12590 -0.17650 0.30960
H64 H 0.12340 -0.13280 0.37960
C34 C 0.06219(15) -0.1505(3) 0.3361(3)
H65 H 0.05680 -0.18780 0.36840
H66 H 0.05060 -0.16280 0.28890
C35 C 0.03584(14) -0.0913(3) 0.3629(4)
H67 H 0.04430 -0.08210 0.41250
H68 H 0.00280 -0.10030 0.36120
C36 C 0.04697(12) -0.0322(3) 0.3166(3)
H69 H 0.03520 -0.04030 0.26840
H70 H 0.03090 0.00640 0.33560
C37 C 0.18082(10) 0.45447(19) 0.20438(19)
H71 H 0.21170 0.47200 0.21570
C38 C 0.17492(11) 0.4535(2) 0.1244(2)
H72 H 0.19930 0.42660 0.10330
H73 H 0.14550 0.43280 0.11280
C39 C 0.17630(12) 0.5212(2) 0.0919(2)
H74 H 0.20690 0.54030 0.09880
H75 H 0.17070 0.51790 0.04040
C40 C 0.14103(13) 0.5655(3) 0.1247(3)
H76 H 0.11030 0.54940 0.11270
H77 H 0.14430 0.61010 0.10520
C41 C 0.14653(14) 0.5675(2) 0.2041(3)
H78 H 0.12200 0.59450 0.22470
H79 H 0.17590 0.58850 0.21580
C42 C 0.14513(10) 0.49941(19) 0.2372(2)
H80 H 0.15060 0.50300 0.28860
H81 H 0.11460 0.48030 0.23030
C43 C 0.18839(9) 0.37772(18) 0.33432(18)
H82 H 0.17210 0.41750 0.35150
C44 C 0.23853(9) 0.3874(2) 0.35345(19)
H83 H 0.25620 0.34850 0.33880
H84 H 0.25070 0.42570 0.32780
C45 C 0.24377(12) 0.3977(2) 0.4323(2)
H85 H 0.27640 0.40210 0.44390
H86 H 0.22840 0.43880 0.44600
C46 C 0.22381(11) 0.3418(2) 0.4742(2)
H87 H 0.22610 0.35170 0.52520
H88 H 0.24150 0.30170 0.46490
C47 C 0.17451(10) 0.3302(2) 0.45513(18)
H89 H 0.15610 0.36800 0.47040
H90 H 0.16330 0.29110 0.48060
C48 C 0.16847(10) 0.32003(19) 0.37578(19)
H91 H 0.13570 0.31560 0.36470
H92 H 0.18390 0.27920 0.36130
C49 C 0.21954(9) 0.32420(19) 0.19383(19)
H93 H 0.20740 0.31890 0.14490
C50 C 0.26713(9) 0.3548(2) 0.1837(2)
H94 H 0.26410 0.39890 0.16270
H95 H 0.28240 0.35920 0.23000
C51 C 0.29559(11) 0.3110(3) 0.1347(2)
H96 H 0.28140 0.30980 0.08740
H97 H 0.32640 0.32980 0.12970
C52 C 0.29928(11) 0.2427(2) 0.1630(2)
H98 H 0.31600 0.24350 0.20830
H99 H 0.31690 0.21570 0.12930
C53 C 0.25287(10) 0.2119(2) 0.1744(2)
H100 H 0.25660 0.16830 0.19640
H101 H 0.23760 0.20600 0.12830
C54 C 0.22352(10) 0.2548(2) 0.2221(2)
H102 H 0.19280 0.23550 0.22590
H103 H 0.23700 0.25600 0.27000
C55? C -0.0365(5) 0.2744(7) 0.0003(6)
H104? H -0.06700 0.28670 0.01950
C56? C -0.0363(4) 0.2017(6) -0.0091(6)
H105? H -0.00660 0.18690 -0.02750
H106? H -0.04200 0.17960 0.03650
C57? C -0.0685(6) 0.216(1) -0.1318(11)
H107? H -0.03970 0.20190 -0.15420
H108? H -0.09400 0.20250 -0.16250
C58? C -0.0687(6) 0.2881(9) -0.1221(7)
H109? H -0.09870 0.30140 -0.10320
H110? H -0.06490 0.30920 -0.16880
C59 C 0.0747(4) 0.3057(7) 0.0426(7)
H111 H 0.09070 0.32950 0.08140
C60 C 0.1363(5) 0.3501(8) -0.0404(10)
H112 H 0.14090 0.37230 -0.08630
H113 H 0.15190 0.37620 -0.00370
C61 C 0.1577(6) 0.2827(10) -0.0436(11)
H114 H 0.19110 0.28650 -0.04700
H115 H 0.14650 0.25890 -0.08570
C62 C 0.0965(4) 0.2386(7) 0.040(1)
H116 H 0.09260 0.21640 0.08600
H117 H 0.08160 0.21180 0.00320
N1G* N -0.00400(8) 0.25988(14) 0.35903(14)
K1G* K -0.00494(2) 0.13171(4) 0.34153(4)
N2G* N -0.06914(7) 0.11388(14) 0.23766(16)
K2G* K -0.06328(2) 0.25607(4) 0.24485(5)
P1G* P -0.00999(3) 0.30014(5) 0.42712(6)
C1G* C 0.0143(4) 0.2715(6) 0.5088(6)
H1G* H -0.00900 0.24150 0.52940
C2G* C 0.0557(4) 0.2276(7) 0.4924(6)
H2G* H 0.08100 0.25530 0.47510
H3G* H 0.04750 0.19680 0.45420
C3G* C 0.07312(11) 0.1863(2) 0.5604(3)
H6G* H 0.07470 0.13830 0.56600
H7G* H 0.10240 0.20090 0.53990
C4G* C 0.0840(6) 0.2389(11) 0.6182(11)
H8G* H 0.09340 0.21630 0.66210
H9G* H 0.10990 0.26570 0.60200
C5G* C 0.0438(4) 0.2843(7) 0.6352(6)
H10G* H 0.01860 0.25890 0.65630
H11G* H 0.05330 0.31820 0.66940
C6G* C 0.02905(11) 0.3146(2) 0.5691(2)
H12G* H 0.05430 0.34230 0.55180
H13G* H 0.00340 0.34420 0.58030
C7G* C 0.00317(9) 0.38854(16) 0.42302(19)
H16G* H -0.00380 0.40790 0.47020
C8G* C 0.05363(9) 0.4016(2) 0.4069(2)
H17G* H 0.07260 0.38060 0.44360
H18G* H 0.06150 0.38160 0.36090
C9G* C 0.06455(12) 0.4739(2) 0.4044(2)
H19G* H 0.05900 0.49350 0.45130
H20G* H 0.09710 0.47990 0.39280
C10G* C 0.03571(11) 0.5079(2) 0.3498(2)
H21G* H 0.04360 0.49140 0.30220
H22G* H 0.04210 0.55540 0.35090
C11G* C -0.01434(11) 0.4964(2) 0.3638(2)
H23G* H -0.02290 0.51750 0.40890
H24G* H -0.03240 0.51680 0.32560
C12G* C -0.02553(10) 0.4246(2) 0.3675(2)
H25G* H -0.02030 0.40450 0.32070
H26G* H -0.05810 0.41930 0.37920
C59G* C -0.0747(4) 0.3057(7) 0.4574(7)
C14G* C -0.08138(11) 0.3473(2) 0.5226(2)
H28G* H -0.05780 0.36510 0.55440
H29G* H -0.09040 0.38280 0.49000
C60G* C -0.1363(5) 0.3501(8) 0.5404(10)
H112G* H -0.14090 0.37230 0.58630
H113G* H -0.15190 0.37620 0.50370
C61G* C -0.1577(6) 0.2827(10) 0.5436(11)
C17G* C -0.14455(11) 0.2453(2) 0.4758(2)
H34G* H -0.16950 0.23440 0.44280
H35G* H -0.13850 0.20700 0.50630
C62G* C -0.0965(4) 0.2386(7) 0.460(1)
H111G* H -0.09070 0.32950 0.41860
H116G* H -0.09260 0.21640 0.41400
H117G* H -0.08160 0.21180 0.49680
H114G* H -0.19110 0.28650 0.54700
H115G* H -0.14650 0.25890 0.58570
O1G* O -0.12982(6) 0.34290(12) 0.27172(13)
P3G* P -0.17627(2) 0.37197(5) 0.25987(5)
C37G* C -0.18082(10) 0.45447(19) 0.29562(19)
H71G* H -0.21170 0.47200 0.28430
C38G* C -0.17492(11) 0.4535(2) 0.3756(2)
H72G* H -0.19930 0.42660 0.39670
H73G* H -0.14550 0.43280 0.38720
C39G* C -0.17630(12) 0.5212(2) 0.4081(2)
H74G* H -0.20690 0.54030 0.40120
H75G* H -0.17070 0.51790 0.45960
C40G* C -0.14103(13) 0.5655(3) 0.3753(3)
H76G* H -0.11030 0.54940 0.38730
H77G* H -0.14430 0.61010 0.39480
C41G* C -0.14653(14) 0.5675(2) 0.2959(3)
H78G* H -0.12200 0.59450 0.27530
H79G* H -0.17590 0.58850 0.28420
C42G* C -0.14513(10) 0.49941(19) 0.2628(2)
H80G* H -0.15060 0.50300 0.21140
H81G* H -0.11460 0.48030 0.26970
C43G* C -0.18839(9) 0.37772(18) 0.16568(18)
H82G* H -0.17210 0.41750 0.14850
C44G* C -0.23853(9) 0.3874(2) 0.14655(19)
H83G* H -0.25620 0.34850 0.16120
H84G* H -0.25070 0.42570 0.17220
C45G* C -0.24377(12) 0.3977(2) 0.0677(2)
H85G* H -0.27640 0.40210 0.05610
H86G* H -0.22840 0.43880 0.05400
C46G* C -0.22381(11) 0.3418(2) 0.0258(2)
H87G* H -0.22610 0.35170 -0.02520
H88G* H -0.24150 0.30170 0.03510
C47G* C -0.17451(10) 0.3302(2) 0.04487(18)
H89G* H -0.15610 0.36800 0.02960
H90G* H -0.16330 0.29110 0.01940
C48G* C -0.16847(10) 0.32003(19) 0.12422(19)
H91G* H -0.13570 0.31560 0.13530
H92G* H -0.18390 0.27920 0.13870
C49G* C -0.21954(9) 0.32420(19) 0.30617(19)
H93G* H -0.20740 0.31890 0.35510
C50G* C -0.26713(9) 0.3548(2) 0.3163(2)
H94G* H -0.26410 0.39890 0.33730
H95G* H -0.28240 0.35920 0.27000
C51G* C -0.29559(11) 0.3110(3) 0.3653(2)
H96G* H -0.28140 0.30980 0.41260
H97G* H -0.32640 0.32980 0.37030
C52G* C -0.29928(11) 0.2427(2) 0.3370(2)
H98G* H -0.31600 0.24350 0.29170
H99G* H -0.31690 0.21570 0.37070
C53G* C -0.25287(10) 0.2119(2) 0.3256(2)
H100G* H -0.25660 0.16830 0.30360
H101G* H -0.23760 0.20600 0.37170
C54G* C -0.22352(10) 0.2548(2) 0.2779(2)
H102G* H -0.19280 0.23550 0.27410
H103G* H -0.23700 0.25600 0.23000
P2G* P -0.10808(2) 0.06450(5) 0.23243(5)
C19G* C -0.13407(9) 0.03805(18) 0.31715(18)
H38G* H -0.15510 0.00080 0.30700
C20G* C -0.16148(11) 0.0921(2) 0.3517(2)
H39G* H -0.18650 0.10510 0.31970
H40G* H -0.14170 0.13060 0.35880
C21G* C -0.18138(11) 0.0712(2) 0.4226(2)
H41G* H -0.19790 0.10830 0.44400
H42G* H -0.20330 0.03520 0.41510
C22G* C -0.14418(12) 0.0487(2) 0.4725(2)
H43G* H -0.12360 0.08570 0.48320
H44G* H -0.15790 0.03370 0.51740
C23G* C -0.11721(11) -0.0065(2) 0.4398(2)
H45G* H -0.13720 -0.04500 0.43320
H46G* H -0.09220 -0.01920 0.47190
C24G* C -0.09759(11) 0.0140(2) 0.3687(2)
H47G* H -0.08150 -0.02370 0.34740
H48G* H -0.07510 0.04920 0.37630
C25G* C -0.15901(9) 0.09329(19) 0.18144(19)
H49G* H -0.17010 0.13330 0.20640
C26G* C -0.14562(10) 0.1154(2) 0.1078(2)
H50G* H -0.13320 0.07760 0.08150
H51G* H -0.12120 0.14850 0.11160
C27G* C -0.18541(11) 0.1444(2) 0.0661(2)
H52G* H -0.17530 0.15450 0.01740
H53G* H -0.19520 0.18570 0.08860
C28G* C -0.22568(11) 0.0969(2) 0.0633(2)
H54G* H -0.25150 0.11780 0.03860
H55G* H -0.21690 0.05740 0.03650
C29G* C -0.23995(10) 0.0778(2) 0.1361(2)
H56G* H -0.26540 0.04640 0.13310
H57G* H -0.25080 0.11690 0.16170
C30G* C -0.20029(9) 0.0465(2) 0.1772(2)
H58G* H -0.19100 0.00550 0.15350
H59G* H -0.21050 0.03550 0.22550
C31G* C -0.09569(10) -0.0171(2) 0.1882(2)
H60G* H -0.10540 -0.01080 0.13810
C32G* C -0.12143(12) -0.0772(2) 0.2123(2)
H61G* H -0.15440 -0.06810 0.20960
H62G* H -0.11380 -0.08600 0.26230
C33G* C -0.11090(14) -0.1383(2) 0.1686(3)
H63G* H -0.12590 -0.17650 0.19040
H64G* H -0.12340 -0.13280 0.12040
C34G* C -0.06219(15) -0.1505(3) 0.1639(3)
H65G* H -0.05680 -0.18780 0.13160
H66G* H -0.05060 -0.16280 0.21110
C35G* C -0.03584(14) -0.0913(3) 0.1371(4)
H67G* H -0.04430 -0.08210 0.08750
H68G* H -0.00280 -0.10030 0.13880
C36G* C -0.04697(12) -0.0322(3) 0.1834(3)
H69G* H -0.03520 -0.04030 0.23160
H70G* H -0.03090 0.00640 0.16440
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
K 1.53
N 1.00
O 0.78
P 0.93
|
1100257.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 11:33:54 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176949 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100257.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_1100257
loop_
_publ_author_name
'Gr\"ob, Thorsten'
'Chitsaz, Soheila'
'Harms, Klaus'
'Dehnicke, Kurt'
_publ_section_title
;
Phosphaniminate von Alkalimetallen: Die Kristallstrukturen von
[KNPCy~3~]~4~, [KNPCy~3~]~4~·2OPCy~3~, [CsNPCy~3~]~4~·4OPCy~3~
und [Li~4~(NPPh~3~)(OSiMe~2~NPPh~3~)~3~(DME)]
;
_journal_coden_ASTM ZAACAB
_journal_issue 2
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 473
_journal_page_last 479
_journal_paper_doi
10.1002/1521-3749(200202)628:2<473::AID-ZAAC473>3.0.CO;2-Z
_journal_volume 628
_journal_year 2002
_chemical_formula_moiety 'C144 H264 Cs4 N4 O4 P8'
_chemical_formula_sum 'C144 H264 Cs4 N4 O4 P8'
_chemical_name_systematic
;
tetrakis(\m~3~-Tricyclohexylphosphoraneiminato)-tetrakis(tricyclohexylphosphin
e oxide)-tetra-cesium
;
_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 4
_cell_length_a 28.8161(18)
_cell_length_b 29.9021(17)
_cell_length_c 18.837(2)
_cell_volume 16231.125
_diffrn_ambient_temperature 193
_exptl_crystal_colour colorless.
_exptl_crystal_density_diffrn 1.185
_exptl_crystal_description prism
_refine_ls_R_factor_gt 5.86
_refine_ls_wR_factor_gt 5.86
_cod_database_code 1100257
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 x,-y,1/2+z
4 -x,y,z
5 1/2+x,1/2+y,z
6 1/2-x,1/2-y,1/2+z
7 1/2+x,1/2-y,1/2+z
8 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
P1 P 0.50000 0.44597(13) 0.6208(2)
O1 O 0.50000 0.3993(4) 0.5908(7)
C1 C 0.50000 0.4448(6) 0.711(1)
C2 C 0.50000 0.4008(10) 0.7445(13)
C3 C 0.50000 0.3982(11) 0.8227(12)
C4 C 0.50000 0.4375(9) 0.8688(15)
C5 C 0.50000 0.4818(10) 0.8360(11)
C6 C 0.50000 0.4846(8) 0.7564(10)
C7 C 0.5519(4) 0.4776(4) 0.5922(6)
C8 C 0.5560(8) 0.5231(5) 0.6111(12)
C9 C 0.6087(11) 0.5401(11) 0.5856(16)
C10 C 0.6255(16) 0.5177(11) 0.531(2)
C11 C 0.6352(9) 0.4740(13) 0.549(3)
C12 C 0.5944(7) 0.4548(8) 0.6044(18)
P2 P 0.50000 0.08719(13) 0.42348(18)
N1 N 0.50000 0.1346(4) 0.4541(6)
C13 C 0.4496(4) 0.0715(5) 0.3632(7)
C14 C 0.4063(5) 0.0826(8) 0.3975(9)
C15 C 0.3611(6) 0.0761(18) 0.3452(15)
C16 C 0.3637(7) 0.0545(12) 0.2863(12)
C17 C 0.4061(8) 0.0419(13) 0.2596(11)
C18 C 0.4448(9) 0.0312(7) 0.3238(12)
C19 C 0.50000 0.0392(6) 0.4882(8)
C20 C 0.4670(11) 0.0498(9) 0.5424(12)
C21 C 0.4706(15) 0.0163(12) 0.6112(16)
C22 C 0.50000 -0.0173(11) 0.6079(16)
C23 C 0.50000 -0.0369(8) 0.5430(18)
C24 C 0.50000 -0.0061(7) 0.4697(13)
P3 P 0.50000 0.22137(14) 0.13551(16)
O2 O 0.50000 0.2207(5) 0.2131(5)
C25 C 0.4479(4) 0.1927(4) 0.0956(7)
C26 C 0.4080(6) 0.2136(8) 0.1293(14)
C27 C 0.3603(6) 0.1892(9) 0.095(3)
C28 C 0.3615(7) 0.1467(9) 0.087(2)
C29 C 0.4016(6) 0.1273(9) 0.061(2)
C30 C 0.4438(7) 0.1470(5) 0.1164(14)
C31 C 0.50000 0.2780(5) 0.1014(7)
C32 C 0.4799(9) 0.3089(6) 0.1483(11)
C33 C 0.50000 0.3593(6) 0.1224(13)
C34 C 0.50000 0.3666(7) 0.0544(14)
C35 C 0.50000 0.3360(7) 0.0013(12)
C36 C 0.50000 0.2825(6) 0.0266(7)
P4 P 0.37964(10) 0.28939(10) 0.42919(14)
N2 N 0.4218(3) 0.2662(3) 0.4573(5)
C37 C 0.3914(5) 0.3387(4) 0.3693(7)
C38 C 0.4024(14) 0.3310(9) 0.2938(9)
C39 C 0.3925(13) 0.3838(11) 0.2640(13)
C40 C 0.4258(13) 0.4104(11) 0.2881(15)
C41 C 0.4216(14) 0.4177(7) 0.3595(16)
C42 C 0.4246(9) 0.3679(7) 0.4010(8)
C43 C 0.3359(6) 0.3125(5) 0.4917(7)
C44 C 0.3505(10) 0.3514(8) 0.5273(16)
C45 C 0.3017(11) 0.3700(7) 0.5714(12)
C46 C 0.2920(8) 0.3421(7) 0.6242(8)
C47 C 0.2834(11) 0.3008(8) 0.5982(15)
C48 C 0.3232(13) 0.2794(6) 0.5431(14)
C49 C 0.3403(5) 0.2555(5) 0.3670(7)
C50 C 0.3315(9) 0.2133(6) 0.4012(9)
C51 C 0.3087(12) 0.1777(6) 0.3439(14)
C52 C 0.2802(10) 0.1949(8) 0.2978(16)
C53 C 0.2919(12) 0.2364(6) 0.2691(13)
C54 C 0.2980(9) 0.2723(7) 0.3386(15)
P5 P 0.50000 0.22021(16) 0.73564(17)
N3 N 0.50000 0.2207(4) 0.6552(5)
C55 C 0.50000 0.1622(5) 0.7814(7)
C56 C 0.4659(11) 0.1337(6) 0.7510(16)
C57 C 0.4756(13) 0.0819(6) 0.7825(14)
C58 C 0.4743(14) 0.0798(9) 0.8509(14)
C59 C 0.50000 0.1092(8) 0.8912(10)
C60 C 0.50000 0.1603(7) 0.8578(8)
C61 C 0.5513(5) 0.2492(4) 0.7808(6)
C62 C 0.5532(7) 0.2519(12) 0.8551(8)
C63 C 0.6066(8) 0.2669(13) 0.8827(10)
C64 C 0.6341(7) 0.2783(14) 0.8298(11)
C65 C 0.6120(14) 0.3097(13) 0.789(2)
C66 C 0.5635(9) 0.2908(10) 0.7486(18)
P6 P 0.30003(11) 0.11389(13) 0.63502(18)
O3 O 0.3413(4) 0.1378(4) 0.6116(6)
C67 C 0.2974(5) 0.1086(5) 0.7350(7)
C68 C 0.3385(8) 0.0855(8) 0.7598(13)
C69 C 0.3320(16) 0.0842(8) 0.8483(12)
C70 C 0.3320(14) 0.1245(9) 0.8772(13)
C71 C 0.2983(13) 0.1522(13) 0.8519(11)
C72 C 0.2995(11) 0.1541(6) 0.7625(10)
C73 C 0.2476(5) 0.1442(6) 0.6088(7)
C74 C 0.2509(8) 0.154(1) 0.5338(9)
C75 C 0.2081(11) 0.1922(9) 0.5156(12)
C76 C 0.1742(12) 0.1928(13) 0.562(3)
C77 C 0.1606(6) 0.1528(11) 0.5910(16)
C78 C 0.2050(5) 0.1236(7) 0.6229(10)
C79 C 0.2965(5) 0.0581(4) 0.5964(7)
C80 C 0.3411(7) 0.0394(10) 0.585(3)
C81 C 0.3351(10) -0.0093(8) 0.5392(18)
C82 C 0.3064(13) -0.0375(8) 0.571(2)
C83 C 0.2629(11) -0.0215(6) 0.5843(12)
C84 C 0.2636(7) 0.0279(6) 0.6215(10)
Cs1 Cs 0.50000 0.22144(4) 0.37257(4)
Cs2 Cs 0.50000 0.30104(2) 0.55307(6)
Cs3 Cs 0.42841(2) 0.18072(2) 0.55196(5)
C13C* C 0.5504(4) 0.0715(5) 0.3632(7)
C14C* C 0.5937(5) 0.0826(8) 0.3975(9)
C15C* C 0.6389(6) 0.0761(18) 0.3452(15)
C16C* C 0.6363(7) 0.0545(12) 0.2863(12)
C17C* C 0.5939(8) 0.0419(13) 0.2596(11)
C18C* C 0.5552(9) 0.0312(7) 0.3238(12)
C21C* C 0.5294(15) 0.0163(12) 0.6112(16)
C20C* C 0.5330(11) 0.0498(9) 0.5424(12)
C57C* C 0.5244(13) 0.0819(6) 0.7825(14)
C56C* C 0.5341(11) 0.1337(6) 0.7510(16)
C58C* C 0.5257(14) 0.0798(9) 0.8509(14)
C61C* C 0.4487(5) 0.2492(4) 0.7808(6)
C62C* C 0.4468(7) 0.2519(12) 0.8551(8)
C63C* C 0.3934(8) 0.2669(13) 0.8827(10)
C64C* C 0.3659(7) 0.2783(14) 0.8298(11)
C65C* C 0.3880(14) 0.3097(13) 0.789(2)
C66C* C 0.4365(9) 0.2908(10) 0.7486(18)
N2C* N 0.5782(3) 0.2662(3) 0.4573(5)
P4C* P 0.62036(10) 0.28939(10) 0.42919(14)
C37C* C 0.6086(5) 0.3387(4) 0.3693(7)
C38C* C 0.5976(14) 0.3310(9) 0.2938(9)
C39C* C 0.6075(13) 0.3838(11) 0.2640(13)
C40C* C 0.5742(13) 0.4104(11) 0.2881(15)
C41C* C 0.5784(14) 0.4177(7) 0.3595(16)
C42C* C 0.5754(9) 0.3679(7) 0.4010(8)
C43C* C 0.6641(6) 0.3125(5) 0.4917(7)
C44C* C 0.6495(10) 0.3514(8) 0.5273(16)
C45C* C 0.6983(11) 0.3700(7) 0.5714(12)
C46C* C 0.7080(8) 0.3421(7) 0.6242(8)
C47C* C 0.7166(11) 0.3008(8) 0.5982(15)
C48C* C 0.6768(13) 0.2794(6) 0.5431(14)
C49C* C 0.6597(5) 0.2555(5) 0.3670(7)
C50C* C 0.6685(9) 0.2133(6) 0.4012(9)
C51C* C 0.6913(12) 0.1777(6) 0.3439(14)
C52C* C 0.7198(10) 0.1949(8) 0.2978(16)
C53C* C 0.7081(12) 0.2364(6) 0.2691(13)
C54C* C 0.7020(9) 0.2723(7) 0.3386(15)
C25C* C 0.5521(4) 0.1927(4) 0.0956(7)
C26C* C 0.5920(6) 0.2136(8) 0.1293(14)
C27C* C 0.6397(6) 0.1892(9) 0.095(3)
C28C* C 0.6385(7) 0.1467(9) 0.087(2)
C29C* C 0.5984(6) 0.1273(9) 0.061(2)
C30C* C 0.5562(7) 0.1470(5) 0.1164(14)
C32C* C 0.5201(9) 0.3089(6) 0.1483(11)
Cs3C* Cs 0.57159(2) 0.18072(2) 0.55196(5)
O3C* O 0.6587(4) 0.1378(4) 0.6116(6)
P6C* P 0.69997(11) 0.11389(13) 0.63502(18)
C67C* C 0.7026(5) 0.1086(5) 0.7350(7)
C68C* C 0.6615(8) 0.0855(8) 0.7598(13)
C69C* C 0.6680(16) 0.0842(8) 0.8483(12)
C70C* C 0.6680(14) 0.1245(9) 0.8772(13)
C71C* C 0.7017(13) 0.1522(13) 0.8519(11)
C72C* C 0.7005(11) 0.1541(6) 0.7625(10)
C73C* C 0.7524(5) 0.1442(6) 0.6088(7)
C74C* C 0.7491(8) 0.154(1) 0.5338(9)
C75C* C 0.7919(11) 0.1922(9) 0.5156(12)
C76C* C 0.8258(12) 0.1928(13) 0.562(3)
C77C* C 0.8394(6) 0.1528(11) 0.5910(16)
C78C* C 0.7950(5) 0.1236(7) 0.6229(10)
C79C* C 0.7035(5) 0.0581(4) 0.5964(7)
C80C* C 0.6589(7) 0.0394(10) 0.585(3)
C81C* C 0.6649(10) -0.0093(8) 0.5392(18)
C82C* C 0.6936(13) -0.0375(8) 0.571(2)
C83C* C 0.7371(11) -0.0215(6) 0.5843(12)
C84C* C 0.7364(7) 0.0279(6) 0.6215(10)
C7C* C 0.4481(4) 0.4776(4) 0.5922(6)
C8C* C 0.4440(8) 0.5231(5) 0.6111(12)
C9C* C 0.3913(11) 0.5401(11) 0.5856(16)
C10C* C 0.3745(16) 0.5177(11) 0.531(2)
C11C* C 0.3648(9) 0.4740(13) 0.549(3)
C12C* C 0.4056(7) 0.4548(8) 0.6044(18)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
Cs 1.83
N 0.85
O 0.81
P 1.05
|
1100258.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 11:33:54 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176949 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100258.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_1100258
loop_
_publ_author_name
'Gr\"ob, Thorsten'
'Chitsaz, Soheila'
'Harms, Klaus'
'Dehnicke, Kurt'
_publ_section_title
;
Phosphaniminate von Alkalimetallen: Die Kristallstrukturen von
[KNPCy~3~]~4~, [KNPCy~3~]~4~·2OPCy~3~, [CsNPCy~3~]~4~·4OPCy~3~
und [Li~4~(NPPh~3~)(OSiMe~2~NPPh~3~)~3~(DME)]
;
_journal_coden_ASTM ZAACAB
_journal_issue 2
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 473
_journal_page_last 479
_journal_paper_doi
10.1002/1521-3749(200202)628:2<473::AID-ZAAC473>3.0.CO;2-Z
_journal_volume 628
_journal_year 2002
_chemical_formula_moiety
;
C82 H88 Li4 N4 O5 P4 Si3,0.5(C4 H10 O2)
;
_chemical_formula_sum 'C84 H93 Li4 N4 O6 P4 Si3'
_chemical_name_systematic
;
(\m~3~-Triphenylphosphanimino)-tris(\m~3~-N-(triphenylphosphino)imino(dimethyl
)siloxy)-(dimethoxyethane-O)-tetra-lithium dimethoxyethane solvate
;
_space_group_IT_number 167
_symmetry_cell_setting rhombohedral
_symmetry_space_group_name_Hall '-R 3 2"c'
_symmetry_space_group_name_H-M 'R -3 c :H'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 12
_cell_length_a 15.835(1)
_cell_length_b 15.835(1)
_cell_length_c 117.553(5)
_cell_volume 25527.041
_diffrn_ambient_temperature 193
_exptl_crystal_density_diffrn 1.164
_refine_ls_R_factor_gt 4.95
_refine_ls_wR_factor_gt 4.95
_cod_original_sg_symbol_H-M 'R -3 c'
_cod_database_code 1100258
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 y,x,1/2-z
5 -1/3+x,1/3+y,1/3+z
6 -1/3-y,1/3+x-y,1/3+z
7 -1/3-x+y,1/3-x,1/3+z
8 -1/3+y,1/3+x,-1/6-z
9 1/3+x,-1/3+y,-1/3+z
10 1/3+y,-1/3+x,1/6-z
11 -x+y,y,1/2+z
12 x,x-y,1/2+z
13 -1/3+y,1/3-x+y,1/3-z
14 -1/3+x-y,1/3+x,1/3-z
15 -1/3-x+y,1/3+y,-1/6+z
16 -1/3+x,1/3+x-y,-1/6+z
17 1/3-x+y,-1/3+y,1/6+z
18 1/3+x,-1/3+x-y,1/6+z
19 -x,-y,-z
20 y,-x+y,-z
21 x-y,x,-z
22 -y,-x,-1/2+z
23 1/3-x,-1/3-y,-1/3-z
24 1/3+y,-1/3-x+y,-1/3-z
25 1/3+x-y,-1/3+x,-1/3-z
26 1/3-y,-1/3-x,1/6+z
27 -1/3-x,1/3-y,1/3-z
28 -1/3-y,1/3-x,-1/6+z
29 x-y,-y,-1/2-z
30 -x,-x+y,-1/2-z
31 1/3-y,-1/3+x-y,-1/3+z
32 1/3-x+y,-1/3-x,-1/3+z
33 1/3+x-y,-1/3-y,1/6-z
34 1/3-x,-1/3-x+y,1/6-z
35 -1/3+x-y,1/3-y,-1/6-z
36 -1/3-x,1/3-x+y,-1/6-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
P1 P 0.22079(5) 0.89594(5) 0.03635(1)
Si1 Si 0.39672(6) 0.88789(6) 0.02778(1)
N1 N 0.29356(16) 0.85711(15) 0.03589(2)
O1 O 0.40556(13) 0.79194(13) 0.02736(2)
C1 C 0.13594(19) 0.8561(2) 0.02435(2)
Li1 Li 0.33330 0.66670 0.01959(7)
P2 P 0.33330 0.66670 0.06238(1)
N2 N 0.33330 0.66670 0.04935(3)
C2 C 0.0803(2) 0.8987(2) 0.02115(3)
H1 H 0.08790 0.95440 0.02510
Li2 Li 0.2786(3) 0.7192(3) 0.03757(4)
O2 O 0.33330 0.66670 0.00254(5)
C3 C 0.0148(2) 0.8603(2) 0.01233(3)
H2 H -0.02220 0.88990 0.01020
O3 O 0.33330 0.66670 -0.02153(12)
C4 C 0.0024(2) 0.7787(2) 0.00655(3)
H3 H -0.04280 0.75230 0.00050
C5 C 0.0564(2) 0.7360(2) 0.00971(3)
H4 H 0.04780 0.67970 0.00580
C6 C 0.1230(2) 0.7744(2) 0.01856(3)
H5 H 0.15980 0.74450 0.02070
C7 C 0.1428(2) 0.8514(2) 0.04881(3)
C8 C 0.1566(3) 0.7970(3) 0.05677(3)
H6 H 0.20710 0.78190 0.05580
C9 C 0.0977(3) 0.7633(3) 0.06632(3)
H7 H 0.10820 0.72540 0.07180
C10 C 0.0246(3) 0.7841(3) 0.06793(3)
H8 H -0.01580 0.76020 0.07450
C11 C 0.0096(3) 0.8392(3) 0.06013(3)
H9 H -0.04100 0.85410 0.06120
C12 C 0.0684(3) 0.8731(3) 0.05060(3)
H10 H 0.05810 0.91170 0.04520
C13 C 0.2779(2) 1.0274(2) 0.03776(3)
C14 C 0.3178(3) 1.0654(3) 0.04844(4)
H11 H 0.30740 1.02200 0.05450
C15 C 0.3724(3) 1.1657(3) 0.05030(5)
H12 H 0.40070 1.19130 0.05750
C16 C 0.3839(4) 1.2266(3) 0.04126(6)
H13 H 0.41810 1.29500 0.04250
C17 C 0.3482(4) 1.1922(3) 0.03081(6)
H14 H 0.35890 1.23600 0.02470
C18 C 0.2944(3) 1.0897(2) 0.02895(4)
H15 H 0.27000 1.06480 0.02160
C19 C 0.2168(2) 0.5822(2) 0.06915(3)
C20 C 0.2060(3) 0.5396(3) 0.07977(3)
H16 H 0.26230 0.55380 0.08410
C21 C 0.1138(3) 0.4762(3) 0.08414(4)
H17 H 0.10760 0.44730 0.09140
C22 C 0.0326(3) 0.4554(3) 0.07808(5)
H18 H -0.03020 0.41360 0.08120
C23 C 0.0413(3) 0.4947(3) 0.06752(5)
H19 H -0.01550 0.47940 0.06320
C24 C 0.1336(2) 0.5576(3) 0.06300(3)
H20 H 0.13900 0.58370 0.05560
C25 C 0.5065(2) 0.9941(2) 0.03427(4)
H21 H 0.52320 0.97360 0.04140
H22 H 0.49220 1.04640 0.03580
H23 H 0.56150 1.01780 0.02900
C26 C 0.3861(3) 0.9314(3) 0.01334(3)
H24 H 0.32930 0.87940 0.00940
H25 H 0.44520 0.94900 0.00890
H26 H 0.37800 0.98870 0.01410
C27 C 0.3260(7) 0.5685(6) -0.00310(7)
C28 C 0.380(4) 0.617(3) -0.01337(17)
C29 C 0.33330 0.66670 -0.0346(4)
C30? C 0.167(3) 0.500(3) -0.08330
C31? C 0.33330 0.66670 -0.0640(7)
C32? C 0.241(3) 0.611(3) -0.0679(7)
C33? C 0.251(5) 0.546(4) -0.0723(6)
O4? O 0.241(3) 0.611(3) -0.0679(7)
O5? O 0.251(5) 0.546(4) -0.0723(6)
O1B* O 0.38638(13) 0.59444(13) 0.02736(2)
Si1B* Si 0.49117(6) 0.60328(6) 0.02778(1)
N1B* N 0.56355(16) 0.70644(15) 0.03589(2)
P1B* P 0.67515(5) 0.77921(5) 0.03635(1)
C1B* C 0.72016(19) 0.86406(20) 0.02435(2)
C2B* C 0.8184(2) 0.9197(2) 0.02115(3)
H1B* H 0.86650 0.91210 0.02510
C3B* C 0.8455(2) 0.9852(2) 0.01233(3)
H2B* H 0.91210 1.02220 0.01020
C4B* C 0.7763(2) 0.9976(2) 0.00655(3)
H3B* H 0.79510 1.04280 0.00050
C5B* C 0.6796(2) 0.9436(2) 0.00971(3)
H4B* H 0.63190 0.95220 0.00580
C6B* C 0.6514(2) 0.8770(2) 0.01856(3)
H5B* H 0.58470 0.84020 0.02070
C7B* C 0.7086(2) 0.8572(2) 0.04881(3)
C8B* C 0.6404(3) 0.8434(3) 0.05677(3)
H6B* H 0.57480 0.79290 0.05580
C9B* C 0.6656(3) 0.9023(3) 0.06632(3)
H7B* H 0.61720 0.89180 0.07180
C10B* C 0.7595(3) 0.9754(3) 0.06793(3)
H8B* H 0.77600 1.01580 0.07450
C11B* C 0.8296(3) 0.9904(3) 0.06013(3)
H9B* H 0.89510 1.04100 0.06120
C12B* C 0.8047(3) 0.9316(3) 0.05060(3)
H10B* H 0.85360 0.94190 0.04520
C13B* C 0.7495(2) 0.7221(2) 0.03776(3)
C14B* C 0.7476(3) 0.6822(3) 0.04844(4)
H11B* H 0.71460 0.69260 0.05450
C15B* C 0.7933(3) 0.6276(3) 0.05030(5)
H12B* H 0.79060 0.59930 0.05750
C16B* C 0.8427(4) 0.6161(3) 0.04126(6)
H13B* H 0.87690 0.58190 0.04250
C17B* C 0.8440(4) 0.6518(3) 0.03081(6)
H14B* H 0.87710 0.64110 0.02470
C18B* C 0.7953(3) 0.7056(2) 0.02895(4)
H15B* H 0.79480 0.73000 0.02160
Li2B* Li 0.4406(3) 0.7214(3) 0.03757(4)
O1A* O 0.20806(13) 0.61362(13) 0.02736(2)
Si1A* Si 0.11211(6) 0.50883(6) 0.02778(1)
N1A* N 0.14289(16) 0.43645(15) 0.03589(2)
P1A* P 0.10406(5) 0.32485(5) 0.03635(1)
C1A* C 0.14390(19) 0.27984(20) 0.02435(2)
C2A* C 0.1013(2) 0.1816(2) 0.02115(3)
H1A* H 0.04560 0.13350 0.02510
C3A* C 0.1397(2) 0.1545(2) 0.01233(3)
H2A* H 0.11010 0.08790 0.01020
C4A* C 0.2213(2) 0.2237(2) 0.00655(3)
H3A* H 0.24770 0.20490 0.00050
C5A* C 0.2640(2) 0.3204(2) 0.00971(3)
H4A* H 0.32030 0.36810 0.00580
C6A* C 0.2256(2) 0.3486(2) 0.01856(3)
H5A* H 0.25550 0.41530 0.02070
C7A* C 0.1486(2) 0.2914(2) 0.04881(3)
C8A* C 0.2030(3) 0.3596(3) 0.05677(3)
H6A* H 0.21810 0.42520 0.05580
C9A* C 0.2367(3) 0.3344(3) 0.06632(3)
H7A* H 0.27460 0.38280 0.07180
C10A* C 0.2159(3) 0.2405(3) 0.06793(3)
H8A* H 0.23980 0.22400 0.07450
C11A* C 0.1608(3) 0.1704(3) 0.06013(3)
H9A* H 0.14590 0.10490 0.06120
C12A* C 0.1269(3) 0.1953(3) 0.05060(3)
H10A* H 0.08830 0.14640 0.04520
C13A* C -0.0274(2) 0.2505(2) 0.03776(3)
C14A* C -0.0654(3) 0.2524(3) 0.04844(4)
H11A* H -0.02200 0.28540 0.05450
C15A* C -0.1657(3) 0.2067(3) 0.05030(5)
H12A* H -0.19130 0.20940 0.05750
C16A* C -0.2266(4) 0.1573(3) 0.04126(6)
H13A* H -0.29500 0.12310 0.04250
C17A* C -0.1922(4) 0.1560(3) 0.03081(6)
H14A* H -0.23600 0.12290 0.02470
C18A* C -0.0897(3) 0.2047(2) 0.02895(4)
H15A* H -0.06480 0.20520 0.02160
Li2A* Li 0.2808(3) 0.5594(3) 0.03757(4)
C19A* C 0.4178(2) 0.6346(2) 0.06915(3)
C20A* C 0.4604(3) 0.6664(3) 0.07977(3)
H16A* H 0.44620 0.70850 0.08410
C21A* C 0.5238(3) 0.6376(3) 0.08414(4)
H17A* H 0.55270 0.66030 0.09140
C22A* C 0.5446(3) 0.5772(3) 0.07808(5)
H18A* H 0.58640 0.55620 0.08120
C23A* C 0.5053(3) 0.5466(3) 0.06752(5)
H19A* H 0.52060 0.50510 0.06320
C24A* C 0.4424(2) 0.5760(3) 0.06300(3)
H20A* H 0.41630 0.55530 0.05560
C19B* C 0.3654(2) 0.7832(2) 0.06915(3)
C20B* C 0.3336(3) 0.7940(3) 0.07977(3)
H16B* H 0.29150 0.73770 0.08410
C21B* C 0.3624(3) 0.8862(3) 0.08414(4)
H17B* H 0.33970 0.89240 0.09140
C22B* C 0.4228(3) 0.9674(3) 0.07808(5)
H18B* H 0.44380 1.03020 0.08120
C23B* C 0.4534(3) 0.9587(3) 0.06752(5)
H19B* H 0.49490 1.01550 0.06320
C24B* C 0.4240(2) 0.8664(3) 0.06300(3)
H20B* H 0.44470 0.86100 0.05560
C28A* C 0.383(4) 0.763(3) -0.01337(17)
C27A* C 0.4315(7) 0.7575(6) -0.00310(7)
C27B* C 0.2425(7) 0.6740(6) -0.00310(7)
C28B* C 0.237(4) 0.620(3) -0.01337(17)
C25A* C 0.0059(2) 0.5124(2) 0.03427(4)
H21A* H 0.02640 0.54960 0.04140
H22A* H -0.04640 0.44580 0.03580
H23A* H -0.01780 0.54370 0.02900
C26A* C 0.0686(3) 0.4547(3) 0.01334(3)
H24A* H 0.12060 0.44990 0.00940
H25A* H 0.05100 0.49620 0.00890
H26A* H 0.01130 0.38930 0.01410
C25B* C 0.4876(2) 0.4935(2) 0.03427(4)
H21B* H 0.45040 0.47680 0.04140
H22B* H 0.55420 0.50780 0.03580
H23B* H 0.45630 0.43850 0.02900
C26B* C 0.5453(3) 0.6139(3) 0.01334(3)
H24B* H 0.55010 0.67070 0.00940
H25B* H 0.50380 0.55480 0.00890
H26B* H 0.61070 0.62200 0.01410
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.03
N 0.68
O 0.73
P 1.05
Si 1.20
|
1100259.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-10 11:28:33 +0200 (Thu, 10 Mar 2016) $
#$Revision: 178074 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100259.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_1100259
loop_
_publ_author_name
'G\"undisch, Daniela'
'Harms, Klaus'
'Schwarz, Simone'
'Seitz, Gunther'
'Stubbs, Milton T.'
'Wegge, Thomas'
_publ_section_title
;
Synthesis and evaluation of diazine containing bioisosteres of
(--)-ferruginine as ligands for nicotinic acetylcholine receptors
;
_journal_coden_ASTM BMECEP
_journal_issue 10
_journal_name_full 'Bioorganic & Medicinal Chemistry'
_journal_page_first 2683
_journal_page_last 2691
_journal_paper_doi 10.1016/s0968-0896(01)00188-2
_journal_volume 9
_journal_year 2001
_chemical_formula_moiety
;
C11 H14 N3 1+,C2 H1 O4 1-,C3 H8 O1
;
_chemical_formula_sum 'C16 H23 N3 O5'
_chemical_name_systematic
;
(1R)-2-(5-Pyrimidinyl)-8-azoniabicyclo(3.2.1)oct-2-ene oxalate 2-propanol solvate
;
_space_group_IT_number 4
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall 'P 2yb'
_symmetry_space_group_name_H-M 'P 1 21 1'
_cell_angle_alpha 90
_cell_angle_beta 108.246(7)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.8874(7)
_cell_length_b 11.2061(9)
_cell_length_c 14.4504(12)
_cell_volume 1674.382
_diffrn_ambient_temperature 193
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 1.338
_exptl_crystal_description plate
_exptl_crystal_preparation butanone/2-propanol/n-hexane
_refine_ls_R_factor_gt 5.62
_refine_ls_wR_factor_gt 5.62
_cod_original_sg_symbol_H-M 'P 21'
_cod_database_code 1100259
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
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
O1 O 0.8302(2) 0.1894(2) -0.53887(17)
O2 O 1.6292(2) 0.1753(2) -0.48858(18)
C1 C 0.2245(4) 0.7570(4) -0.1618(3)
H1 H 0.253(4) 0.693(4) -0.110(3)
C2 C 0.2407(4) 0.6734(4) 0.1856(3)
H2 H 0.215(4) 0.601(4) 0.148(3)
O3 O 1.5377(2) 0.0280(2) -0.59326(18)
O4 O 0.9230(3) 0.0607(3) -0.41949(19)
C3 C 0.1232(3) 0.8262(3) -0.1669(2)
C4 C 0.3440(3) 0.7288(3) 0.1749(2)
C5 C 0.3921(4) 0.8416(3) 0.2323(2)
H3 H 0.485(4) 0.854(4) 0.249(3)
O5 O 1.0443(2) 0.1879(2) -0.59290(17)
O6 O 1.4387(3) 0.1508(3) -0.4075(2)
C6 C 0.0860(3) 0.9254(3) -0.2410(2)
H4 H -0.016(4) 0.947(3) -0.265(3)
O7 O 1.1298(2) 0.0463(2) -0.48225(17)
O8 O 1.3347(2) 0.0290(3) -0.52877(18)
C7 C 0.1728(4) 1.0347(4) -0.2118(3)
H5 H 0.187(5) 1.044(5) -0.145(4)
H6 H 0.124(4) 1.105(4) -0.256(3)
C8 C 0.3093(4) 0.9486(4) 0.1867(3)
H7 H 0.286(4) 0.948(4) 0.116(3)
H8 H 0.352(4) 1.020(4) 0.214(3)
C9 C 0.2959(4) 1.0013(4) -0.2364(3)
H9 H 0.320(4) 1.057(4) -0.284(3)
H10 H 0.372(5) 0.991(4) -0.178(3)
C10 C 0.1886(4) 0.9375(4) 0.2207(3)
H11 H 0.170(4) 1.015(4) 0.253(3)
H12 H 0.107(4) 0.914(4) 0.159(3)
C11 C 0.2198(3) 0.8374(4) 0.2964(3)
H13 H 0.195(3) 0.860(3) 0.355(2)
C12 C 0.2646(3) 0.8835(4) -0.2928(3)
H14 H 0.289(4) 0.883(5) -0.350(3)
C13 C 0.1721(4) 0.7148(4) 0.2548(3)
H15 H 0.191(5) 0.651(5) 0.314(4)
H16 H 0.088(4) 0.720(4) 0.220(3)
C14 C 0.3056(4) 0.7731(4) -0.2287(3)
H17 H 0.295(4) 0.696(4) -0.267(3)
H18 H 0.401(4) 0.775(4) -0.184(3)
N1 N 0.1201(3) 0.8847(3) -0.32973(19)
N2 N 0.3638(3) 0.8331(3) 0.3270(2)
C15 C 0.0436(3) 0.8116(3) -0.1013(2)
C16 C 0.4107(3) 0.6899(3) 0.1052(2)
C17 C 0.0154(4) 0.7010(4) -0.0689(3)
H19 H 0.054(5) 0.623(5) -0.079(4)
C18 C 0.3880(4) 0.5785(3) 0.0593(3)
H20 H 0.315(4) 0.522(4) 0.080(3)
N3 N -0.0623(4) 0.6872(3) -0.0152(3)
N4 N 0.4473(4) 0.5427(3) -0.0038(2)
C19 C -0.1160(4) 0.7863(4) 0.0055(3)
H21 H -0.219(7) 0.774(8) 0.032(5)
C20 C 0.5308(5) 0.6190(5) -0.0207(3)
H22 H 0.579(5) 0.596(5) -0.075(4)
N5 N -0.0937(3) 0.8980(3) -0.0175(2)
N6 N 0.5617(4) 0.7263(4) 0.0176(3)
C21 C -0.0120(4) 0.9091(3) -0.0705(3)
H23 H 0.010(4) 1.003(4) -0.092(3)
C22 C 0.4998(4) 0.7604(4) 0.0801(3)
H24 H 0.524(4) 0.847(5) 0.102(3)
C23 C 0.9247(3) 0.1208(3) -0.4883(2)
C24 C 1.5424(3) 0.0982(3) -0.5268(3)
C25 C 1.0435(3) 0.1201(3) -0.5255(2)
C26 C 1.4321(3) 0.0957(3) -0.4807(3)
H25 H 0.399(4) 0.892(5) 0.359(3)
H26 H 0.078(4) 0.813(4) -0.359(3)
H27 H 0.097(5) 0.960(5) -0.379(4)
H28 H 0.401(5) 0.769(5) 0.368(3)
H29 H 0.760(4) 0.171(5) -0.509(3)
O9 O 1.1729(10) 0.2536(15) -0.7231(6)
O10? O 1.226(3) 0.2097(18) -0.7024(18)
C27 C 1.3620(6) 0.3175(8) -0.7635(4)
H30 H 1.34310 0.25470 -0.81120
H31 H 1.45340 0.31960 -0.73020
H32 H 1.33490 0.39250 -0.79530
C28 C 1.280(2) 0.322(3) -0.7097(16)
H33? H 1.20730 0.37550 -0.74550
C29? C 1.3103(14) 0.2751(17) -0.6857(11)
H34? H 1.35580 0.20020 -0.65620
C30 C 1.3306(6) 0.3691(6) -0.6090(4)
H35 H 1.28110 0.34380 -0.56800
H36 H 1.31200 0.45130 -0.62660
H37 H 1.42110 0.36020 -0.57460
O11 O 0.6611(3) -0.0247(3) -0.7303(2)
C31 C 0.8227(5) -0.0945(5) -0.7920(3)
H38 H 0.79210 -0.03500 -0.84380
H39 H 0.77860 -0.17060 -0.81350
H40 H 0.91620 -0.10540 -0.77710
C32 C 0.7942(4) -0.0529(4) -0.7032(3)
C33 C 0.8330(6) -0.1418(5) -0.6216(4)
H41 H 0.81360 -0.10960 -0.56470
H42 H 0.92590 -0.15770 -0.60450
H43 H 0.78490 -0.21620 -0.64220
H44 H 0.851(5) 0.034(5) -0.684(4)
H45 H 0.635(6) 0.009(5) -0.668(4)
H46? H 1.166(6) 0.223(6) -0.653(5)
H47 H 1.252(9) 0.033(12) -0.508(7)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
|
1100260.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 14:10:45 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176966 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100260.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_1100260
loop_
_publ_author_name
'Gr\"ob, Thorsten'
'M\"uller, Christoph'
'Massa, W.'
'Miekisch, Thomas'
'Seybert, Gert'
'Harms, Klaus'
'Dehnicke, Kurt'
_publ_section_title
;
Die Kristallstrukturen der Phosphanimin-Komplexe [NaI(HNPPh~3~)~3~]
und [SrI~2~(HNPPh~3~)~2~(THF)~2~] sowie des Natrium-triphenylphosphaniminats
[NaNPPh~3~]~6~
;
_journal_coden_ASTM ZAACAB
_journal_issue 9
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 2191
_journal_page_last 2197
_journal_paper_doi
10.1002/1521-3749(200109)627:9<2191::AID-ZAAC2191>3.0.CO;2-T
_journal_volume 627
_journal_year 2001
_chemical_formula_moiety
;
C54 H48 I1 N3 Na1 P3,0.5(C4 H8 O1)
;
_chemical_formula_sum 'C56 H52 I N3 Na O0.5 P3'
_chemical_name_systematic
;
Iodo-tris(triphenylphosphineimine)-sodium tetrahydrofuran solvate
;
_space_group_IT_number 165
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 165
_symmetry_space_group_name_Hall '-P 3 2"c'
_symmetry_space_group_name_H-M 'P -3 c 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 4
_cell_length_a 15.3323(4)
_cell_length_b 15.3323(4)
_cell_length_c 25.4556(14)
_cell_volume 5182.372
_diffrn_ambient_temperature 193
_exptl_crystal_colour colorless.
_exptl_crystal_density_diffrn 1.305
_exptl_crystal_description prism
_refine_ls_R_factor_gt 4.17
_refine_ls_wR_factor_gt 4.17
_cod_original_formula_sum 'C56 H52 I1 N3 Na1 O0.5 P3'
_cod_database_code 1100260
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 y,x,1/2-z
5 -x+y,y,1/2+z
6 x,x-y,1/2+z
7 -x,-y,-z
8 y,-x+y,-z
9 x-y,x,-z
10 -y,-x,-1/2+z
11 x-y,-y,-1/2-z
12 -x,-x+y,-1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
I1 I 0.33330 0.66670 0.58337(2)
Na1 Na 0.33330 0.66670 0.45926(9)
P1 P 0.25664(7) 0.42883(7) 0.39005(4)
N1 N 0.3303(3) 0.5201(2) 0.42513(14)
H1 H 0.387(4) 0.524(4) 0.424(2)
C1 C 0.2831(3) 0.4454(3) 0.32088(15)
C2 C 0.3531(4) 0.5393(4) 0.30275(19)
H2 H 0.38750 0.59290 0.32700
C3 C 0.3741(6) 0.5568(5) 0.2498(2)
H3 H 0.42350 0.62190 0.23810
C4 C 0.3254(6) 0.4827(6) 0.2149(2)
H4 H 0.33910 0.49640 0.17850
C5 C 0.2561(7) 0.3874(5) 0.2307(2)
H5 H 0.22300 0.33490 0.20570
C6 C 0.2347(5) 0.3685(4) 0.28500(17)
H6 H 0.18700 0.30280 0.29670
C7 C 0.1336(3) 0.4114(2) 0.39967(14)
C8 C 0.0669(3) 0.3959(3) 0.3608(2)
H7 H 0.08430 0.39190 0.32540
C9 C -0.0275(4) 0.3858(4) 0.3719(3)
H8 H -0.07340 0.37550 0.34430
C10 C -0.0523(4) 0.3909(4) 0.4226(4)
H9 H -0.11560 0.38540 0.43010
C11 C 0.0119(4) 0.4040(3) 0.4634(3)
H10 H -0.00700 0.40600 0.49870
C12 C 0.1044(3) 0.4141(3) 0.45182(18)
H11 H 0.14950 0.42320 0.47970
C13 C 0.2505(3) 0.3101(2) 0.40493(13)
C14 C 0.1654(3) 0.2247(3) 0.4198(3)
H12 H 0.10320 0.22410 0.42120
C15 C 0.1686(4) 0.1388(3) 0.4328(3)
H13 H 0.10840 0.08010 0.44330
C16 C 0.2560(4) 0.1367(3) 0.4309(2)
H14 H 0.25730 0.07700 0.43960
C17 C 0.3409(3) 0.2206(3) 0.41652(18)
H15 H 0.40270 0.22030 0.41500
C18 C 0.3388(3) 0.3075(3) 0.40395(17)
H16 H 0.39960 0.36640 0.39450
O1 O 0.00000 0.154(2) 0.25000
C19 C -0.0396(19) 0.072(3) 0.2923(11)
H17 H -0.11400 0.03560 0.29420
H18 H -0.01160 0.10000 0.32730
C20 C 0.00000 0.00000 0.2722(17)
N1A* N 0.4799(3) 0.8102(2) 0.42513(14)
P1A* P 0.57117(7) 0.82781(7) 0.39005(4)
C1A* C 0.5546(3) 0.8377(3) 0.32088(15)
C2A* C 0.4607(4) 0.8138(4) 0.30275(19)
H2A* H 0.40710 0.79460 0.32700
C3A* C 0.4432(6) 0.8173(5) 0.2498(2)
H3A* H 0.37810 0.80160 0.23810
C4A* C 0.5173(6) 0.8427(6) 0.2149(2)
H4A* H 0.50360 0.84270 0.17850
C5A* C 0.6126(7) 0.8687(5) 0.2307(2)
H5A* H 0.66510 0.88810 0.20570
C6A* C 0.6315(5) 0.8662(4) 0.28500(17)
H6A* H 0.69720 0.88420 0.29670
C7A* C 0.5886(3) 0.7222(2) 0.39967(14)
C8A* C 0.6041(3) 0.6710(3) 0.3608(2)
H7A* H 0.60810 0.69240 0.32540
C9A* C 0.6142(4) 0.5867(4) 0.3719(3)
H8A* H 0.62450 0.55110 0.34430
C10A* C 0.6091(4) 0.5568(4) 0.4226(4)
H9A* H 0.61460 0.49900 0.43010
C11A* C 0.5960(4) 0.6079(3) 0.4634(3)
H10A* H 0.59400 0.58700 0.49870
C12A* C 0.5859(3) 0.6903(3) 0.45182(18)
H11A* H 0.57680 0.72630 0.47970
C13A* C 0.6899(3) 0.9404(2) 0.40493(13)
C14A* C 0.7753(3) 0.9407(3) 0.4198(3)
H12A* H 0.77590 0.87910 0.42120
C15A* C 0.8612(4) 1.0298(3) 0.4328(3)
H13A* H 0.91990 1.02830 0.44330
C16A* C 0.8633(4) 1.1193(3) 0.4309(2)
H14A* H 0.92300 1.18030 0.43960
C17A* C 0.7794(3) 1.1203(3) 0.41652(18)
H15A* H 0.77970 1.18240 0.41500
C18A* C 0.6925(3) 1.0313(3) 0.40395(17)
H16A* H 0.63360 1.03320 0.39450
H1A* H 0.476(4) 0.863(4) 0.424(2)
N1B* N 0.1898(3) 0.6697(2) 0.42513(14)
P1B* P 0.17219(7) 0.74336(7) 0.39005(4)
C1B* C 0.1623(3) 0.7169(3) 0.32088(15)
C2B* C 0.1862(4) 0.6469(4) 0.30275(19)
H2B* H 0.20540 0.61250 0.32700
C3B* C 0.1827(6) 0.6259(5) 0.2498(2)
H3B* H 0.19840 0.57650 0.23810
C4B* C 0.1573(6) 0.6746(6) 0.2149(2)
H4B* H 0.15730 0.66090 0.17850
C5B* C 0.1313(7) 0.7439(5) 0.2307(2)
H5B* H 0.11190 0.77700 0.20570
C6B* C 0.1338(5) 0.7653(4) 0.28500(17)
H6B* H 0.11580 0.81300 0.29670
C7B* C 0.2778(3) 0.8664(2) 0.39967(14)
C8B* C 0.3290(3) 0.9331(3) 0.3608(2)
H7B* H 0.30760 0.91570 0.32540
C9B* C 0.4133(4) 1.0275(4) 0.3719(3)
H8B* H 0.44890 1.07340 0.34430
C10B* C 0.4432(4) 1.0523(4) 0.4226(4)
H9B* H 0.50100 1.11560 0.43010
C11B* C 0.3921(4) 0.9881(3) 0.4634(3)
H10B* H 0.41300 1.00700 0.49870
C12B* C 0.3097(3) 0.8956(3) 0.45182(18)
H11B* H 0.27370 0.85050 0.47970
C13B* C 0.0596(3) 0.7495(2) 0.40493(13)
C14B* C 0.0593(3) 0.8346(3) 0.4198(3)
H12B* H 0.12090 0.89680 0.42120
C15B* C -0.0298(4) 0.8314(3) 0.4328(3)
H13B* H -0.02830 0.89160 0.44330
C16B* C -0.1193(4) 0.7440(3) 0.4309(2)
H14B* H -0.18030 0.74270 0.43960
C17B* C -0.1203(3) 0.6591(3) 0.41652(18)
H15B* H -0.18240 0.59730 0.41500
C18B* C -0.0313(3) 0.6612(3) 0.40395(17)
H16B* H -0.03320 0.60040 0.39450
H1B* H 0.137(4) 0.613(4) 0.424(2)
C19B C 0.1116(19) 0.0396(30) 0.2923(11)
O1B O 0.15400 0.000(2) 0.25000
C19C C 0.0720(19) -0.0396(30) 0.2077(11)
H17C H 0.03560 -0.11400 0.20580
H18C H 0.10000 -0.01160 0.17270
C20C C 0.00000 0.00000 0.2278(17)
C19K* C 0.0396(19) 0.1116(30) 0.2077(11)
H17K* H 0.11400 0.14960 0.20580
H18K* H 0.01160 0.11160 0.17270
C19J* C -0.1116(19) -0.072(3) 0.2077(11)
O1J* O -0.15400 -0.154(2) 0.25000
C19A C -0.0720(19) -0.1116(30) 0.2923(11)
H17A H -0.03560 -0.14960 0.29420
H18A H -0.10000 -0.11160 0.32730
H17J* H -0.14960 -0.03560 0.20580
H18J* H -0.11160 -0.10000 0.17270
H17B H 0.14960 0.11400 0.29420
H18B H 0.11160 0.01160 0.32730
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
I 1.40
N 0.68
Na 1.37
O 0.68
P 1.05
|
1100261.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 14:10:45 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176966 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100261.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_1100261
loop_
_publ_author_name
'Gr\"ob, Thorsten'
'M\"uller, Christoph'
'Massa, W.'
'Miekisch, Thomas'
'Seybert, Gert'
'Harms, Klaus'
'Dehnicke, Kurt'
_publ_section_title
;
Die Kristallstrukturen der Phosphanimin-Komplexe [NaI(HNPPh~3~)~3~]
und [SrI~2~(HNPPh~3~)~2~(THF)~2~] sowie des Natrium-triphenylphosphaniminats
[NaNPPh~3~]~6~
;
_journal_coden_ASTM ZAACAB
_journal_issue 9
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 2191
_journal_page_last 2197
_journal_paper_doi
10.1002/1521-3749(200109)627:9<2191::AID-ZAAC2191>3.0.CO;2-T
_journal_volume 627
_journal_year 2001
_chemical_formula_moiety
;
C108 H90 N6 Na6 P6,C7 H8
;
_chemical_formula_sum 'C115 H98 N6 Na6 P6'
_chemical_name_systematic
;
hexakis((\m~3~-Triphenylphosphineiminato)-sodium) toluene solvate
;
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 116.32(1)
_cell_angle_beta 115.358(10)
_cell_angle_gamma 93.585(14)
_cell_formula_units_Z 1
_cell_length_a 14.5708(10)
_cell_length_b 14.8493(14)
_cell_length_c 15.0272(10)
_cell_volume 2502.369
_diffrn_ambient_temperature 213
_exptl_crystal_colour yellow.
_exptl_crystal_density_diffrn 1.253
_exptl_crystal_description irregular
_refine_ls_R_factor_gt 5.2
_refine_ls_wR_factor_gt 5.2
_cod_database_code 1100261
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
P1 P 0.33817(7) 0.07307(7) 0.20240(7)
P2 P 0.06516(7) 0.17454(6) -0.13587(7)
P3 P -0.00663(7) -0.29452(7) -0.25018(7)
Na1 Na 0.1093(1) -0.03590(9) -0.09166(10)
Na2 Na 0.10165(10) -0.10747(10) 0.06553(10)
Na3 Na 0.13016(10) 0.16454(10) 0.11007(10)
N1 N 0.2199(2) 0.0412(2) 0.1134(2)
N2 N 0.0490(2) 0.1063(2) -0.0885(2)
N3 N 0.0121(2) -0.2004(2) -0.1381(2)
C1 C 0.0561(3) -0.3951(3) -0.2384(3)
C2 C 0.3854(3) -0.0347(3) 0.2158(3)
C3 C 0.4367(3) -0.0344(3) 0.3181(3)
H1 H 0.45600 0.02710 0.38810
C4 C 0.1290(3) 0.3168(3) -0.0299(3)
C5 C -0.1431(3) 0.0764(3) -0.3190(3)
H2 H -0.13360 0.01910 -0.30840
C6 C 0.0382(3) -0.2582(3) -0.3296(3)
C7 C -0.0585(3) 0.1699(3) -0.2488(3)
C8 C -0.2133(3) -0.3999(3) -0.3248(4)
H3 H -0.18850 -0.36700 -0.24550
C9 C 0.3818(3) 0.1712(3) 0.3532(3)
C10 C -0.0755(3) 0.2528(3) -0.2672(3)
H4 H -0.01960 0.31660 -0.22230
C11 C 0.1238(4) -0.3762(3) -0.1297(4)
H5 H 0.14100 -0.31040 -0.06470
C12 C 0.1493(3) 0.1447(3) -0.2012(3)
C13 C 0.0729(3) 0.3730(3) 0.0177(3)
H6 H 0.00180 0.33880 -0.00980
C14 C 0.4875(3) 0.2331(3) 0.4368(3)
H7 H 0.54060 0.22770 0.41670
C15 C 0.4212(3) 0.2208(4) 0.1709(4)
H8 H 0.36630 0.24730 0.17800
C16 C -0.0028(4) -0.1851(3) -0.3563(3)
H9 H -0.08170 -0.20560 -0.39390
C17 C 0.2336(3) 0.3691(3) 0.0131(3)
H10 H 0.27340 0.33290 -0.01730
C18 C -0.1744(4) 0.2421(4) -0.3514(4)
H11 H -0.18520 0.29930 -0.36170
C19 C 0.2391(3) 0.1199(3) -0.1471(3)
H12 H 0.25390 0.11940 -0.08000
C20 C 0.3599(4) -0.1258(3) 0.1150(4)
H13 H 0.32420 -0.12870 0.04440
C21 C -0.1844(3) -0.4312(3) -0.4794(3)
H14 H -0.14040 -0.41850 -0.50630
C22 C 0.4598(3) -0.1232(3) 0.3184(4)
H15 H 0.49290 -0.12210 0.38820
C23 C 0.2807(3) 0.4752(3) 0.1012(4)
H16 H 0.35220 0.50990 0.13040
C24 C 0.4353(3) -0.2113(3) 0.2191(4)
H17 H 0.45170 -0.27140 0.21970
C25 C 0.4347(3) 0.1335(3) 0.1812(3)
C26 C -0.2404(3) 0.0655(4) -0.4036(4)
H18 H -0.29590 0.00110 -0.45050
C27 C -0.1452(3) -0.3806(3) -0.3611(3)
C28 C 0.3056(3) 0.1818(3) 0.3856(3)
H19 H 0.23370 0.14100 0.33010
C29 C 0.5655(4) 0.2309(5) 0.1382(4)
H20 H 0.60940 0.26340 0.12270
C30 C -0.2876(4) -0.5000(4) -0.5576(4)
H21 H -0.31250 -0.53520 -0.63720
C31 C 0.1199(4) 0.4781(3) 0.1048(3)
H22 H 0.08110 0.51490 0.13640
C32 C -0.3171(4) -0.4669(4) -0.4040(5)
H23 H -0.36270 -0.47810 -0.37820
C33 C 0.2234(4) 0.5287(3) 0.1450(3)
H24 H 0.25490 0.60070 0.20310
C34 C 0.5144(4) 0.3026(3) 0.5494(3)
H25 H 0.58590 0.34410 0.60570
C35 C 0.1268(3) 0.1425(4) -0.3019(3)
H26 H 0.06650 0.15940 -0.33990
C36 C 0.0325(4) -0.4930(3) -0.3303(4)
H27 H -0.01530 -0.50930 -0.40550
C37 C 0.4375(4) 0.3111(3) 0.5793(4)
H28 H 0.45640 0.35830 0.65600
C38 C 0.0771(4) -0.5677(3) -0.3152(4)
H29 H 0.06070 -0.63320 -0.38000
C39 C 0.3861(4) -0.2129(3) 0.1167(4)
H30 H 0.37040 -0.27370 0.04770
C40 C 0.5146(4) 0.0977(4) 0.1692(5)
H31 H 0.52540 0.03840 0.17520
C41 C 0.1941(5) 0.1152(5) -0.3463(5)
H32 H 0.17850 0.11240 -0.41520
C42 C 0.1188(4) -0.2864(4) -0.3511(4)
H33 H 0.14770 -0.33530 -0.33370
C43 C 0.1572(5) -0.2426(5) -0.3986(5)
H34 H 0.21220 -0.26140 -0.41260
C44 C 0.0349(5) -0.1432(3) -0.4043(4)
H35 H 0.00580 -0.09500 -0.42290
C45 C 0.1140(5) -0.1716(4) -0.4247(4)
H36 H 0.13950 -0.14240 -0.45710
C46 C -0.2563(3) 0.1488(4) -0.4194(4)
H37 H -0.32290 0.14190 -0.47650
C47 C 0.3334(4) 0.2515(3) 0.4982(4)
H38 H 0.28080 0.25780 0.51890
C48 C 0.3070(4) 0.0960(4) -0.1892(5)
H39 H 0.36900 0.08230 -0.14930
C49 C 0.1672(5) -0.4526(4) -0.1142(5)
H40 H 0.21210 -0.43850 -0.03930
C50 C 0.1447(4) -0.5478(4) -0.2075(5)
H41 H 0.17540 -0.59890 -0.19750
C51 C 0.4868(4) 0.2691(4) 0.1503(4)
H42 H 0.47710 0.32880 0.14470
C52 C 0.5811(5) 0.1467(5) 0.1483(6)
H43 H 0.63650 0.12100 0.14120
C53 C 0.2844(4) 0.0921(4) -0.2891(5)
H44 H 0.32970 0.07380 -0.31920
C54 C -0.3536(4) -0.5170(4) -0.5199(5)
H45 H -0.42400 -0.56290 -0.57350
C55 C 0.5206(5) 0.5989(5) 0.0211(7)
H46 H 0.53560 0.66850 0.03670
C56 C 0.5769(5) 0.5800(5) 0.1077(6)
H47? H 0.63160 0.63150 0.18270
C57 C 0.6582(13) 0.6527(13) 0.2213(13)
H48 H 0.67020 0.72220 0.23270
H49 H 0.72270 0.63380 0.23560
H50 H 0.63740 0.65180 0.27360
H51? H 0.68330 0.61640 0.26190
H52? H 0.63080 0.70480 0.25900
H53? H 0.71620 0.68680 0.22100
C58 C 0.4448(5) 0.5211(6) -0.0848(7)
H54 H 0.40790 0.53640 -0.14420
C59? C 0.371(4) 0.508(5) -0.198(3)
H55? H 0.32840 0.43520 -0.25240
H56? H 0.41160 0.52960 -0.22520
H57? H 0.32510 0.55090 -0.18930
H58? H 0.38170 0.57530 -0.19220
H59? H 0.29850 0.48080 -0.21940
H60? H 0.38490 0.45960 -0.25530
Na2A Na -0.10165(10) 0.10747(10) -0.06553(10)
N1A N -0.2199(2) -0.0412(2) -0.1134(2)
P1A P -0.33817(7) -0.07307(7) -0.20240(7)
C2A C -0.3854(3) 0.0347(3) -0.2158(3)
C3A C -0.4367(3) 0.0344(3) -0.3181(3)
H1A H -0.45600 -0.02710 -0.38810
C22A C -0.4598(3) 0.1232(3) -0.3184(4)
H15A H -0.49290 0.12210 -0.38820
C24A C -0.4353(3) 0.2113(3) -0.2191(4)
H17A H -0.45170 0.27140 -0.21970
C39A C -0.3861(4) 0.2129(3) -0.1167(4)
C20A C -0.3599(4) 0.1258(3) -0.1150(4)
H13A H -0.32420 0.12870 -0.04440
H30A H -0.37040 0.27370 -0.04770
C9A C -0.3818(3) -0.1712(3) -0.3532(3)
C14A C -0.4875(3) -0.2331(3) -0.4368(3)
H7A H -0.54060 -0.22770 -0.41670
C34A C -0.5144(4) -0.3026(3) -0.5494(3)
H25A H -0.58590 -0.34410 -0.60570
C37A C -0.4375(4) -0.3111(3) -0.5793(4)
H28A H -0.45640 -0.35830 -0.65600
C47A C -0.3334(4) -0.2515(3) -0.4982(4)
C28A C -0.3056(3) -0.1818(3) -0.3856(3)
H19A H -0.23370 -0.14100 -0.33010
H38A H -0.28080 -0.25780 -0.51890
C25A C -0.4347(3) -0.1335(3) -0.1812(3)
C15A C -0.4212(3) -0.2208(4) -0.1709(4)
H8A H -0.36630 -0.24730 -0.17800
C51A C -0.4868(4) -0.2691(4) -0.1503(4)
C29A C -0.5655(4) -0.2309(5) -0.1382(4)
H20A H -0.60940 -0.26340 -0.12270
C52A C -0.5811(5) -0.1467(5) -0.1483(6)
C40A C -0.5146(4) -0.0977(4) -0.1692(5)
H31A H -0.52540 -0.03840 -0.17520
H43A H -0.63650 -0.12100 -0.14120
H42A H -0.47710 -0.32880 -0.14470
Na1A Na -0.1093(1) 0.03590(9) 0.09166(10)
N2A N -0.0490(2) -0.1063(2) 0.0885(2)
P2A P -0.06516(7) -0.17454(6) 0.13587(7)
C4A C -0.1290(3) -0.3168(3) 0.0299(3)
C13A C -0.0729(3) -0.3730(3) -0.0177(3)
H6A H -0.00180 -0.33880 0.00980
C31A C -0.1199(4) -0.4781(3) -0.1048(3)
H22A H -0.08110 -0.51490 -0.13640
C33A C -0.2234(4) -0.5287(3) -0.1450(3)
C23A C -0.2807(3) -0.4752(3) -0.1012(4)
C17A C -0.2336(3) -0.3691(3) -0.0131(3)
H10A H -0.27340 -0.33290 0.01730
H16A H -0.35220 -0.50990 -0.13040
H24A H -0.25490 -0.60070 -0.20310
C7A C 0.0585(3) -0.1699(3) 0.2488(3)
C5A C 0.1431(3) -0.0764(3) 0.3190(3)
H2A H 0.13360 -0.01910 0.30840
C26A C 0.2404(3) -0.0655(4) 0.4036(4)
H18A H 0.29590 -0.00110 0.45050
C46A C 0.2563(3) -0.1488(4) 0.4194(4)
C18A C 0.1744(4) -0.2421(4) 0.3514(4)
C10A C 0.0755(3) -0.2528(3) 0.2672(3)
H4A H 0.01960 -0.31660 0.22230
H11A H 0.18520 -0.29930 0.36170
H37A H 0.32290 -0.14190 0.47650
C12A C -0.1493(3) -0.1447(3) 0.2012(3)
C19A C -0.2391(3) -0.1199(3) 0.1471(3)
H12A H -0.25390 -0.11940 0.08000
C48A C -0.3070(4) -0.0960(4) 0.1892(5)
H39A H -0.36900 -0.08230 0.14930
C53A C -0.2844(4) -0.0921(4) 0.2891(5)
C41A C -0.1941(5) -0.1152(5) 0.3463(5)
C35A C -0.1268(3) -0.1425(4) 0.3019(3)
H26A H -0.06650 -0.15940 0.33990
H32A H -0.17850 -0.11240 0.41520
H44A H -0.32970 -0.07380 0.31920
N3A N -0.0121(2) 0.2004(2) 0.1381(2)
P3A P 0.00663(7) 0.29452(7) 0.25018(7)
C1A C -0.0561(3) 0.3951(3) 0.2384(3)
C11A C -0.1238(4) 0.3762(3) 0.1297(4)
H5A H -0.14100 0.31040 0.06470
C49A C -0.1672(5) 0.4526(4) 0.1142(5)
H40A H -0.21210 0.43850 0.03930
C50A C -0.1447(4) 0.5478(4) 0.2075(5)
C38A C -0.0771(4) 0.5677(3) 0.3152(4)
C36A C -0.0325(4) 0.4930(3) 0.3303(4)
H27A H 0.01530 0.50930 0.40550
H29A H -0.06070 0.63320 0.38000
H41A H -0.17540 0.59890 0.19750
C6A C -0.0382(3) 0.2582(3) 0.3296(3)
C16A C 0.0028(4) 0.1851(3) 0.3563(3)
H9A H 0.08170 0.20560 0.39390
C44A C -0.0349(5) 0.1432(3) 0.4043(4)
H35A H -0.00580 0.09500 0.42290
C45A C -0.1140(5) 0.1716(4) 0.4247(4)
C43A C -0.1572(5) 0.2426(5) 0.3986(5)
C42A C -0.1188(4) 0.2864(4) 0.3511(4)
H33A H -0.14770 0.33530 0.33370
H34A H -0.21220 0.26140 0.41260
H36A H -0.13950 0.14240 0.45710
C27A C 0.1452(3) 0.3806(3) 0.3611(3)
C8A C 0.2133(3) 0.3999(3) 0.3248(4)
H3A H 0.18850 0.36700 0.24550
C32A C 0.3171(4) 0.4669(4) 0.4040(5)
H23A H 0.36270 0.47810 0.37820
C54A C 0.3536(4) 0.5170(4) 0.5199(5)
C30A C 0.2876(4) 0.5000(4) 0.5576(4)
C21A C 0.1844(3) 0.4312(3) 0.4794(3)
H14A H 0.14040 0.41850 0.50630
H21A H 0.31250 0.53520 0.63720
H45A H 0.42400 0.56290 0.57350
Na3A Na -0.13016(10) -0.16454(10) -0.11007(10)
C58A* C 0.5552(5) 0.4789(6) 0.0848(7)
C55A* C 0.4794(5) 0.4011(5) -0.0211(7)
H46A* H 0.46440 0.33150 -0.03670
C56A* C 0.4231(5) 0.4200(5) -0.1077(6)
C57A* C 0.3418(13) 0.3473(13) -0.2213(13)
H48A* H 0.32980 0.27780 -0.23270
H49A* H 0.27730 0.36620 -0.23560
H50A* H 0.36260 0.34820 -0.27360
H54A* H 0.59210 0.46360 0.14420
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
Na 1.24
P 1.05
|
1100262.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 14:10:45 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176966 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100262.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_1100262
loop_
_publ_author_name
'Gr\"ob, Thorsten'
'M\"uller, Christoph'
'Massa, W.'
'Miekisch, Thomas'
'Seybert, Gert'
'Harms, Klaus'
'Dehnicke, Kurt'
_publ_section_title
;
Die Kristallstrukturen der Phosphanimin-Komplexe [NaI(HNPPh~3~)~3~]
und [SrI~2~(HNPPh~3~)~2~(THF)~2~] sowie des Natrium-triphenylphosphaniminats
[NaNPPh~3~]~6~
;
_journal_coden_ASTM ZAACAB
_journal_issue 9
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 2191
_journal_page_last 2197
_journal_paper_doi
10.1002/1521-3749(200109)627:9<2191::AID-ZAAC2191>3.0.CO;2-T
_journal_volume 627
_journal_year 2001
_chemical_formula_moiety
;
C44 H48 I2 N2 O2 P2 Sr1,2(C4 H8 O1)
;
_chemical_formula_sum 'C52 H64 I2 N2 O4 P2 Sr'
_chemical_name_systematic
;
trans-Di-iodo-bis(tetrahydrofuran)-bis(triphenylphosphineimine)-strontium tetr
ahydrofuran solvate
;
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 90.130(8)
_cell_angle_beta 96.310(8)
_cell_angle_gamma 111.985(8)
_cell_formula_units_Z 2
_cell_length_a 10.4289(8)
_cell_length_b 13.3744(10)
_cell_length_c 20.9511(14)
_cell_volume 2690.358
_diffrn_ambient_temperature 193
_exptl_crystal_colour colorless.
_exptl_crystal_density_diffrn 1.46
_exptl_crystal_description Prism
_exptl_crystal_preparation THF
_refine_ls_R_factor_gt 3.1
_refine_ls_wR_factor_gt 3.1
_cod_original_formula_sum 'C52 H64 I2 N2 O4 P2 Sr1'
_cod_database_code 1100262
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
I1 I 0.52942(2) 0.91762(2) 0.34912(1)
Sr1 Sr 0.76773(3) 1.00900(2) 0.24676(1)
P1 P 0.50143(8) 0.73920(7) 0.14366(3)
N1 N 0.6114(3) 0.8140(2) 0.19933(13)
C1 C 0.4219(3) 0.5988(3) 0.16325(13)
I2 I 0.99654(2) 1.08956(2) 0.14496(1)
P2 P 0.98837(8) 1.25026(6) 0.36925(3)
N2 N 0.8753(3) 1.1899(2) 0.31168(12)
C2 C 0.5036(4) 0.5538(3) 0.19870(17)
H1 H 0.59860 0.59650 0.21220
C3 C 0.4491(6) 0.4468(4) 0.21496(18)
H2 H 0.50670 0.41640 0.23930
C4 C 0.3115(5) 0.3848(3) 0.19579(19)
H3 H 0.27360 0.31170 0.20710
C5 C 0.2300(5) 0.4284(3) 0.1606(2)
H4 H 0.13520 0.38500 0.14730
C6 C 0.2830(4) 0.5354(3) 0.14388(18)
H5 H 0.22470 0.56500 0.11940
C7 C 0.5893(3) 0.7393(2) 0.07426(12)
C8 C 0.7102(3) 0.8256(3) 0.06625(14)
H6 H 0.74600 0.88430 0.09730
C9 C 0.7797(3) 0.8272(3) 0.01328(14)
H7 H 0.86220 0.88730 0.00790
C10 C 0.7296(3) 0.7423(3) -0.03150(14)
H8 H 0.77830 0.74320 -0.06740
C11 C 0.6090(4) 0.6558(3) -0.02458(14)
H9 H 0.57460 0.59760 -0.05590
C12 C 0.5369(3) 0.6528(3) 0.02784(13)
H10 H 0.45330 0.59320 0.03230
C13 C 0.3591(3) 0.7820(3) 0.11818(14)
C14 C 0.2984(4) 0.7733(3) 0.05479(16)
H11 H 0.32910 0.74070 0.02250
C15 C 0.1937(4) 0.8119(4) 0.03853(19)
H12 H 0.15300 0.80580 -0.00490
C16 C 0.1485(4) 0.8591(4) 0.0850(2)
H13 H 0.07620 0.88510 0.07380
C17 C 0.2080(4) 0.8686(4) 0.1478(2)
H14 H 0.17700 0.90170 0.17980
C18 C 0.3128(4) 0.8304(3) 0.16473(17)
H15 H 0.35330 0.83720 0.20820
C19 C 0.9161(3) 1.2575(2) 0.44304(13)
C20 C 0.7991(4) 1.1697(3) 0.45451(15)
H16 H 0.76330 1.10920 0.42470
C21 C 0.7334(4) 1.1684(3) 0.50848(16)
H17 H 0.65330 1.10760 0.51580
C22 C 0.7855(4) 1.2565(3) 0.55170(15)
H18 H 0.74170 1.25580 0.58920
C23 C 0.8996(4) 1.3446(3) 0.54084(15)
H19 H 0.93370 1.40500 0.57060
C24 C 0.9663(3) 1.3468(3) 0.48646(14)
H20 H 1.04520 1.40840 0.47900
C25 C 1.1020(3) 1.3864(3) 0.35467(14)
C26 C 1.0584(5) 1.4410(3) 0.30621(15)
H21 H 0.96890 1.40800 0.28240
C27 C 1.1460(6) 1.5443(3) 0.29244(19)
H22 H 1.11550 1.58120 0.25910
C28 C 1.2723(6) 1.5923(4) 0.3255(2)
H23 H 1.33040 1.66300 0.31550
C29 C 1.3189(5) 1.5398(4) 0.3739(3)
H24 H 1.40880 1.57410 0.39720
C30 C 1.2337(4) 1.4364(3) 0.3887(2)
H25 H 1.26550 1.40000 0.42190
C31 C 1.1031(3) 1.1782(2) 0.38561(13)
C32 C 1.1481(4) 1.1592(3) 0.44770(16)
H26 H 1.11420 1.18100 0.48340
C33 C 1.2418(5) 1.1089(4) 0.4577(2)
H27 H 1.27390 1.09740 0.50020
C34 C 1.2893(5) 1.0750(4) 0.4055(2)
H28 H 1.35340 1.03990 0.41230
C35 C 1.2431(4) 1.0923(3) 0.34418(18)
H29 H 1.27450 1.06800 0.30860
C36 C 1.1522(3) 1.1445(3) 0.33378(15)
H30 H 1.12270 1.15760 0.29120
O1 O 0.6179(3) 1.0866(2) 0.17831(11)
C37 C 0.6091(5) 1.0920(5) 0.10946(18)
H31 H 0.69340 1.14980 0.09710
H32 H 0.60170 1.02260 0.08960
C38 C 0.4883(6) 1.1144(5) 0.0882(2)
H33 H 0.41050 1.04730 0.07120
H34 H 0.50800 1.16650 0.05360
C39 C 0.4508(5) 1.1612(4) 0.1453(2)
H35 H 0.48160 1.24060 0.14360
H36 H 0.34900 1.13000 0.14710
C40 C 0.5269(5) 1.1305(4) 0.20189(19)
H37 H 0.58070 1.19490 0.23060
H38 H 0.45990 1.07660 0.22660
O2 O 0.8993(3) 0.9078(2) 0.30718(10)
C41 C 0.9470(5) 0.8377(4) 0.27374(19)
H39 H 0.89560 0.81810 0.23010
H40 H 1.04750 0.87410 0.26970
C42 C 0.9236(9) 0.7433(5) 0.3096(2)
H41 H 1.01300 0.73670 0.32530
H42 H 0.86490 0.67790 0.28260
C43 C 0.8505(8) 0.7566(5) 0.3652(3)
H43 H 0.74820 0.72010 0.35540
H44 H 0.88210 0.72770 0.40470
C44 C 0.8927(5) 0.8750(3) 0.37187(16)
H45 H 0.82310 0.89430 0.39200
H46 H 0.98460 0.90860 0.39800
O3 O 0.8140(13) 0.4350(9) 0.1492(5)
C45 C 0.8477(9) 0.5344(7) 0.1770(3)
H47 H 0.76990 0.53880 0.19840
H48 H 0.93160 0.55360 0.20880
C46 C 0.8725(12) 0.5992(8) 0.1266(5)
H49 H 0.96070 0.66180 0.13820
H50 H 0.79680 0.62700 0.11860
C47 C 0.8819(10) 0.5472(9) 0.0686(5)
H51 H 0.97800 0.57660 0.05670
H52 H 0.81720 0.55540 0.03260
C48 C 0.8424(14) 0.4353(8) 0.0850(5)
H53 H 0.75880 0.38850 0.05670
H54 H 0.91920 0.41000 0.08130
O4 O 0.6938(3) 0.3506(3) 0.32613(15)
C49 C 0.5745(5) 0.2856(4) 0.3550(2)
H55 H 0.58400 0.21790 0.36910
H56 H 0.48960 0.26710 0.32380
C50 C 0.5650(7) 0.3492(5) 0.4110(3)
H57 H 0.60200 0.32650 0.45160
H58 H 0.46740 0.34100 0.41370
C51 C 0.6525(7) 0.4630(6) 0.3983(4)
H59 H 0.59360 0.50100 0.37890
H60 H 0.70550 0.50280 0.43870
C52 C 0.7472(6) 0.4550(4) 0.3537(3)
H61 H 0.75510 0.50780 0.31990
H62 H 0.84100 0.47080 0.37700
H63 H 0.827(4) 1.217(3) 0.3031(18)
H64 H 0.586(4) 0.798(3) 0.2287(19)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
I 1.40
N 0.68
O 0.68
P 1.05
Sr 1.56
|
1100263.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100263.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_1100263
loop_
_publ_author_name
'Kocienski, P.'
'Marsch, M.'
'Harms, K.'
'Boche, G.'
_publ_section_title
;
A vinylic \a-carbamoyloxy boran with a carbenoid-type bonding situation
;
_journal_issue 3
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first o336
_journal_page_last o337
_journal_paper_doi 10.1107/S1600536802003215
_journal_volume 58
_journal_year 2002
_chemical_formula_moiety 'C25 H52 B1 N1 O3 Si1'
_chemical_formula_sum 'C25 H52 B N O3 Si'
_chemical_name_systematic
;
3,3-Diethyl-5-diisopropylamino-2-(2,4-dimethyl-3-(t-butyl-dimethylsilyloxy)-pe
ntyliden)-4-oxonia-3-borata-2,3-dihydrofuran
;
_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
_cell_angle_beta 101.68(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 14.684(6)
_cell_length_b 9.355(1)
_cell_length_c 22.515(9)
_cell_volume 3028.817
_diffrn_ambient_temperature 193
_exptl_crystal_colour colorless.
_exptl_crystal_density_diffrn 0.995
_exptl_crystal_description needle
_refine_ls_R_factor_gt 5.89
_refine_ls_wR_factor_gt 5.89
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_original_formula_sum 'C25 H52 B1 N1 O3 Si1'
_cod_database_code 1100263
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,1/2+z
3 -x,-y,-z
4 -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
B1 B -0.0863(3) 0.3880(4) 0.63219(18)
O1 O -0.05233(16) 0.6150(2) 0.68841(10)
O2 O -0.11881(15) 0.5355(2) 0.59696(10)
C1 C -0.0441(2) 0.4605(4) 0.69673(16)
C2 C -0.0079(3) 0.4197(5) 0.75204(19)
H1 H -0.005(3) 0.325(5) 0.7562(18)
C3 C 0.0219(4) 0.5076(5) 0.8088(2)
H2 H 0.037(3) 0.605(5) 0.796(2)
C4 C 0.1097(3) 0.4618(5) 0.84798(19)
H3 H 0.11660 0.51490 0.88720
H4? H 0.11840 0.51610 0.88700
O3 O 0.10279(16) 0.3106(3) 0.86086(10)
Si1 Si 0.13984(6) 0.22269(11) 0.92340(4)
C5 C 0.0881(3) 0.2950(5) 0.98653(17)
H5 H 0.10910 0.23760 1.02310
H6 H 0.02010 0.29100 0.97500
H7 H 0.10780 0.39440 0.99460
C6 C 0.2679(3) 0.2308(5) 0.9465(2)
H8 H 0.28850 0.16810 0.98150
H9 H 0.28710 0.32920 0.95750
H10 H 0.29600 0.19930 0.91280
C7 C 0.1014(3) 0.0354(5) 0.90311(18)
C8 C 0.1355(5) -0.0655(6) 0.9554(2)
H11 H 0.11190 -0.03400 0.99100
H12 H 0.20360 -0.06550 0.96500
H13 H 0.11290 -0.16230 0.94410
C9 C 0.1393(4) -0.0128(5) 0.8480(2)
H14 H 0.11670 0.05180 0.81390
H15 H 0.11800 -0.11030 0.83680
H16 H 0.20740 -0.01080 0.85780
C10 C -0.0064(3) 0.0318(6) 0.8857(3)
H17 H -0.03240 0.06190 0.92050
H18 H -0.02720 -0.06560 0.87390
H19 H -0.02780 0.09700 0.85160
C11 C -0.1772(3) 0.2943(4) 0.6325(2)
H20 H -0.200(2) 0.252(4) 0.5930(18)
H21 H -0.158(3) 0.214(5) 0.6611(18)
C12 C -0.2568(3) 0.3723(5) 0.6520(2)
H22 H -0.30770 0.30510 0.65290
H23 H -0.27890 0.44930 0.62320
H24 H -0.23530 0.41290 0.69260
C13 C -0.0115(3) 0.3166(4) 0.5991(2)
H25 H 0.012(3) 0.240(4) 0.6222(17)
H26 H -0.045(3) 0.281(4) 0.5574(18)
C14 C 0.0688(3) 0.4131(5) 0.5903(2)
H27 H 0.11490 0.35630 0.57480
H28 H 0.09780 0.45600 0.62920
H29 H 0.04490 0.48890 0.56120
C15 C -0.0951(2) 0.6402(4) 0.63183(15)
N1 N -0.10997(19) 0.7748(3) 0.61510(12)
C16 C -0.1566(3) 0.8062(4) 0.55203(16)
H30 H -0.166(2) 0.717(4) 0.5315(13)
C17 C -0.2498(3) 0.8737(5) 0.5495(2)
H31 H -0.28180 0.88410 0.50710
H32 H -0.24160 0.96800 0.56880
H33 H -0.28690 0.81300 0.57100
C18 C -0.0932(4) 0.8947(5) 0.52033(19)
H34 H -0.12180 0.90410 0.47720
H35 H -0.03290 0.84700 0.52450
H36 H -0.08440 0.98970 0.53890
C19 C -0.0802(3) 0.8962(4) 0.65749(18)
H37 H -0.102(2) 0.975(4) 0.6307(16)
C20 C -0.1303(4) 0.8964(5) 0.71037(19)
H38 H -0.12060 0.98860 0.73140
H39 H -0.10550 0.81960 0.73860
H40 H -0.19690 0.88120 0.69520
C21 C 0.0239(3) 0.9069(5) 0.6762(2)
H41 H 0.04770 0.82530 0.70200
H42 H 0.04050 0.99590 0.69880
H43 H 0.05150 0.90660 0.64010
C22 C -0.0586(4) 0.5000(7) 0.8490(2)
H44 H -0.07210 0.39980 0.85650
H45 H -0.11510 0.54660 0.82680
H46 H -0.03690 0.54890 0.88770
C23? C 0.1766(10) 0.526(2) 0.8083(5)
H47? H 0.14370 0.59730 0.77860
C24? C 0.2545(10) 0.594(3) 0.8533(8)
H48? H 0.28090 0.52440 0.88450
H49? H 0.23030 0.67610 0.87240
H50? H 0.30300 0.62670 0.83220
C25? C 0.218(2) 0.408(4) 0.7768(16)
H51? H 0.26800 0.44720 0.75880
H52? H 0.16950 0.36740 0.74480
H53? H 0.24270 0.33370 0.80620
C26 C 0.2064(7) 0.4703(13) 0.8266(6)
H54 H 0.25750 0.43610 0.85990
C27 C 0.2273(15) 0.6199(18) 0.8083(13)
H55 H 0.29120 0.62430 0.80190
H56 H 0.22000 0.68680 0.84050
H57 H 0.18410 0.64580 0.77070
C28 C 0.2056(12) 0.384(2) 0.7704(6)
H58 H 0.19030 0.28460 0.77770
H59 H 0.26710 0.38850 0.75980
H60 H 0.15890 0.42320 0.73700
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
N 0.68
O 0.68
Si 1.20
|
1100264.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 04:31:00 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176878 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100264.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_1100264
loop_
_publ_author_name
'Reichardt, Christian'
'Erfurt, Hans-Peter'
'Harms, Klaus'
'Sch\"afer, Gerhard'
_publ_section_title
;
Syntheses, Absolute Configurations, and UV/Vis Spectroscopic Properties
of New Chiral Tri- and Pentamethinium Streptocyanine Dyes with
4-Aminophenyl 4-Methylphenyl Sulfoxide Endgroups
;
_journal_coden_ASTM EJOCFK
_journal_issue 3
_journal_name_full 'European Journal of Organic Chemistry'
_journal_page_first 439
_journal_page_last 452
_journal_paper_doi
10.1002/1099-0690(20022)2002:3<439::AID-EJOC439>3.0.CO;2-B
_journal_volume 2002
_journal_year 2002
_chemical_formula_moiety 'C13 H13 N1 O1 S1'
_chemical_formula_sum 'C13 H13 N O S'
_chemical_melting_point 424.15
_chemical_name_systematic
;
(-)-(S)-4-Aminophenyl-4-methylphenylsulfoxide
;
_space_group_IT_number 19
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 19
_symmetry_space_group_name_Hall 'P 2ac 2ab'
_symmetry_space_group_name_H-M 'P 21 21 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.753(1)
_cell_length_b 8.297(1)
_cell_length_c 25.098(2)
_cell_volume 1197.994
_diffrn_ambient_temperature 213
_exptl_crystal_colour colorless.
_exptl_crystal_density_diffrn 1.282
_exptl_crystal_description plate
_exptl_crystal_preparation 'acetone/petroleum ether(40-60)'
_refine_ls_R_factor_gt 4.79
_refine_ls_wR_factor_gt 4.79
_cod_original_formula_sum 'C13 H13 N1 O1 S1'
_cod_database_code 1100264
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-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
S1 S 0.39590(17) 0.07671(10) 0.88649(3)
O1 O 0.5534(5) 0.1563(3) 0.92669(9)
N1 N 0.2728(9) -0.5816(5) 0.97031(15)
H1 H 0.363(11) -0.664(7) 0.964(2)
H2 H 0.181(7) -0.584(5) 0.9956(15)
C1 C 0.3600(6) -0.1271(4) 0.90522(11)
C2 C 0.5273(7) -0.2463(4) 0.89643(13)
H3 H 0.648(7) -0.222(4) 0.8764(13)
C3 C 0.4955(7) -0.3979(4) 0.91760(14)
H4 H 0.598(8) -0.474(5) 0.9126(15)
C4 C 0.3008(7) -0.4336(5) 0.94909(13)
C5 C 0.1347(7) -0.3125(5) 0.95750(13)
H5 H -0.005(6) -0.341(4) 0.9805(13)
C6 C 0.1634(6) -0.1608(5) 0.93561(13)
H6 H 0.040(7) -0.063(5) 0.9419(14)
C7 C 0.5703(6) 0.0563(4) 0.82791(12)
C8 C 0.7814(7) 0.1353(5) 0.82641(16)
H7 H 0.813(7) 0.183(5) 0.8569(13)
C9 C 0.9077(8) 0.1358(5) 0.77949(15)
H8 H 1.060(9) 0.192(6) 0.7782(17)
C10 C 0.8301(6) 0.0573(5) 0.73403(13)
C11 C 0.6161(8) -0.0224(5) 0.73710(14)
H9 H 0.563(7) -0.072(5) 0.7087(15)
C12 C 0.4880(8) -0.0245(4) 0.78294(14)
H10 H 0.335(7) -0.073(5) 0.7818(14)
C13 C 0.9685(10) 0.0631(8) 0.68338(17)
H11 H 1.136(10) 0.044(6) 0.6915(18)
H12 H 0.922(15) -0.030(9) 0.657(3)
H13 H 0.926(11) 0.148(7) 0.663(2)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
S 1.02
|
1100265.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 04:31:00 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176878 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100265.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_1100265
loop_
_publ_author_name
'Reichardt, Christian'
'Erfurt, Hans-Peter'
'Harms, Klaus'
'Sch\"afer, Gerhard'
_publ_section_title
;
Syntheses, Absolute Configurations, and UV/Vis Spectroscopic Properties
of New Chiral Tri- and Pentamethinium Streptocyanine Dyes with
4-Aminophenyl 4-Methylphenyl Sulfoxide Endgroups
;
_journal_coden_ASTM EJOCFK
_journal_issue 3
_journal_name_full 'European Journal of Organic Chemistry'
_journal_page_first 439
_journal_page_last 452
_journal_paper_doi
10.1002/1099-0690(20022)2002:3<439::AID-EJOC439>3.0.CO;2-B
_journal_volume 2002
_journal_year 2002
_chemical_formula_moiety 'C29 H27 N2 O2 S2 1+,Br1 1-,3(H2 O1)'
_chemical_formula_sum 'C29 H33 Br N2 O5 S2'
_chemical_melting_point 488.15
_chemical_name_systematic
;
(-)-(S,S)-1,3-bis(4-(4-Methylphenylsulfinyl)phenylamino)trimethinium bromide trihydrate
;
_space_group_IT_number 4
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall 'P 2yb'
_symmetry_space_group_name_H-M 'P 1 21 1'
_cell_angle_alpha 90
_cell_angle_beta 91.40(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.4024(4)
_cell_length_b 16.4819(13)
_cell_length_c 33.130(18)
_cell_volume 2949.075
_diffrn_ambient_temperature 193
_exptl_crystal_colour colorless.
_exptl_crystal_density_diffrn 1.427
_exptl_crystal_description 'narrow plate'
_exptl_crystal_preparation 'ethanol/petroleum ether(40-60)'
_refine_ls_R_factor_gt 4.78
_refine_ls_wR_factor_gt 4.78
_cod_original_sg_symbol_H-M 'P 21'
_cod_original_formula_sum 'C29 H33 Br1 N2 O5 S2'
_cod_database_code 1100265
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
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
S1 S -0.0757(3) 0.83082(14) 0.34916(5)
O1 O -0.0830(9) 0.9194(3) 0.35924(12)
N1 N 0.6442(9) 0.6667(3) 0.46042(15)
H1 H 0.60(1) 0.624(2) 0.4643(17)
C1 C 0.8350(9) 0.6963(3) 0.48123(14)
H2 H 0.87160 0.75230 0.47800
S2 S 0.0586(3) 0.58035(13) 1.15727(5)
O2 O 0.0620(9) 0.6691(3) 1.14669(13)
N2 N -0.6272(9) 0.4130(3) 1.04151(14)
H3 H -0.588(9) 0.369(2) 1.0417(16)
C2 C -0.8211(9) 0.4404(3) 1.02173(14)
H4 H -0.86570 0.49540 1.02610
Br1 Br -0.0009(2) 0.90629(3) 0.50629(2)
S3 S 2.1006(3) 0.80434(11) 0.66155(4)
O3 O 2.1492(8) 0.8894(3) 0.64941(11)
N3 N 1.3268(8) 0.6577(3) 0.55372(14)
H5 H 1.304(9) 0.614(2) 0.5592(14)
C3 C 0.9845(8) 0.6523(4) 0.50713(13)
H6 H 0.95870 0.59570 0.51070
S4 S -2.1072(3) 0.54915(11) 0.84582(5)
O4 O -2.1592(7) 0.6334(3) 0.85904(12)
N4 N -1.3110(9) 0.4011(3) 0.94866(12)
H7 H -1.297(9) 0.3574(19) 0.9430(14)
C4 C -0.9665(9) 0.3963(4) 0.99508(13)
H8 H -0.93390 0.34040 0.99050
Br2 Br 0.97126(11) 0.65068(3) 0.99904(4)
C5 C 1.1708(9) 0.6914(3) 0.52765(14)
H9 H 1.18960 0.74780 0.52270
C6 C -1.1587(9) 0.4343(3) 0.97522(14)
H10 H -1.18410 0.49000 0.98130
C7 C 0.1448(10) 0.7859(4) 0.38368(15)
C8 C -0.1547(10) 0.5336(4) 1.12231(16)
C9 C 0.1427(10) 0.7027(4) 0.38649(16)
H11 H 0.02500 0.67190 0.37120
C10 C -0.1354(10) 0.4511(4) 1.11698(16)
H12 H -0.01280 0.42100 1.13160
C11 C 0.3127(9) 0.6643(4) 0.41169(16)
H13 H 0.31580 0.60680 0.41330
C12 C -0.2944(9) 0.4126(4) 1.09045(14)
H14 H -0.28190 0.35570 1.08670
C13 C 0.4798(9) 0.7102(3) 0.43478(14)
C14 C -0.4729(9) 0.4560(3) 1.06903(14)
C15 C 0.4755(10) 0.7945(3) 0.43208(16)
H15 H 0.58870 0.82620 0.44780
C16 C -0.4881(10) 0.5397(3) 1.07380(16)
H16 H -0.60810 0.57030 1.05890
C17 C 0.3070(11) 0.8312(4) 0.40670(16)
H17 H 0.30240 0.88870 0.40500
C18 C -0.3266(10) 0.5772(3) 1.10041(17)
H18 H -0.33430 0.63440 1.10370
C19 C 0.0977(10) 0.8258(3) 0.30412(15)
C20 C -0.1139(9) 0.5749(3) 1.20227(15)
C21 C -0.0022(10) 0.7829(4) 0.27181(16)
H19 H -0.15030 0.75260 0.27470
C22 C -0.0151(10) 0.5309(4) 1.23476(17)
H20 H 0.13160 0.50000 1.23170
C23 C 0.1154(10) 0.7842(4) 0.23509(16)
H21 H 0.04740 0.75460 0.21290
C24 C -0.130(1) 0.5324(3) 1.27114(17)
H22 H -0.06210 0.50190 1.29310
C25 C 0.3304(10) 0.8282(3) 0.23051(16)
C26 C -0.3411(10) 0.5771(3) 1.27668(17)
C27 C 0.4314(10) 0.8696(3) 0.26363(17)
H23 H 0.58180 0.89870 0.26090
C28 C -0.4431(10) 0.6190(4) 1.24395(17)
H24 H -0.59230 0.64860 1.24710
C29 C 0.3167(10) 0.8691(4) 0.30059(16)
H25 H 0.38630 0.89770 0.32300
C30 C -0.3303(9) 0.6185(4) 1.20664(17)
H26 H -0.40090 0.64770 1.18450
C31 C 0.4538(11) 0.8335(4) 0.19033(18)
H27 H 0.36190 0.80050 0.17050
H28 H 0.62410 0.81340 0.19310
H29 H 0.45580 0.89010 0.18130
C32 C -0.4648(12) 0.5807(5) 1.31686(19)
H30 H -0.37160 0.54750 1.33650
H31 H -0.63420 0.55990 1.31400
H32 H -0.46900 0.63700 1.32630
C33 C 1.8751(9) 0.7640(3) 0.62685(15)
C34 C -1.8782(9) 0.5073(3) 0.87979(14)
C35 C 1.8565(9) 0.6806(4) 0.62361(16)
H33 H 1.96790 0.64670 0.63850
C36 C -1.8484(10) 0.4239(3) 0.88001(15)
H34 H -1.95540 0.39040 0.86410
C37 C 1.6756(9) 0.6466(4) 0.59872(15)
H35 H 1.66450 0.58930 0.59630
C38 C -1.6618(10) 0.3899(4) 0.90361(14)
H36 H -1.64090 0.33270 0.90420
C39 C 1.5112(9) 0.6951(3) 0.57732(14)
C40 C -1.5028(8) 0.4398(3) 0.92671(13)
C41 C 1.5339(10) 0.7798(3) 0.57978(15)
H37 H 1.42330 0.81370 0.56480
C42 C -1.5395(10) 0.5226(3) 0.92726(15)
H38 H -1.43530 0.55640 0.94350
C43 C 1.7168(10) 0.8134(4) 0.60397(16)
H39 H 1.73540 0.87070 0.60510
C44 C -1.7292(10) 0.5563(3) 0.90394(15)
H40 H -1.75700 0.61320 0.90450
C45 C 1.9138(9) 0.8107(3) 0.70554(15)
C46 C -1.9178(9) 0.5588(3) 0.80241(16)
C47 C 2.0041(10) 0.7726(4) 0.74002(17)
H41 H 2.15010 0.74060 0.73930
C48 C -2.0057(10) 0.5226(3) 0.76708(17)
H42 H -2.15190 0.49060 0.76690
C49 C 1.8773(10) 0.7820(4) 0.77590(16)
H43 H 1.93780 0.75590 0.79970
C50 C -1.8754(10) 0.5342(3) 0.73193(17)
H44 H -1.93460 0.51000 0.70750
C51 C 1.6658(10) 0.8285(4) 0.77744(16)
C52 C -1.6619(9) 0.5801(3) 0.73173(16)
C53 C 1.5771(10) 0.8648(4) 0.74214(19)
H45 H 1.42900 0.89580 0.74270
C54 C -1.5765(9) 0.6141(3) 0.76765(17)
H46 H -1.42820 0.64510 0.76790
C55 C 1.7006(9) 0.8567(3) 0.70594(16)
H47 H 1.63930 0.88230 0.68200
C56 C -1.7023(9) 0.6040(3) 0.80317(16)
H48 H -1.64170 0.62770 0.82760
C57 C 1.5298(12) 0.8406(5) 0.81613(19)
H49 H 1.61700 0.81190 0.83810
H50 H 1.36120 0.81920 0.81300
H51 H 1.52280 0.89870 0.82240
C58 C -1.5250(11) 0.5935(4) 0.69321(18)
H52 H -1.61120 0.56520 0.67100
H53 H -1.35620 0.57230 0.69630
H54 H -1.51860 0.65170 0.68730
O5 O 0.7752(10) 0.2421(3) 0.92207(14)
O6 O 0.5248(8) 0.2582(3) 1.0200(2)
O7 O 0.2557(11) 0.4957(3) 0.57435(15)
O8 O -0.5023(12) 0.5138(4) 0.4808(3)
O9 O -0.0917(14) 0.7656(4) 0.9079(2)
O10 O 0.0723(14) 1.0162(4) 0.5965(2)
H55 H 0.848(13) 0.200(3) 0.935(2)
H56 H 0.924(8) 0.264(5) 0.918(2)
H57 H 0.396(10) 0.243(5) 1.0048(19)
H58 H 0.676(7) 0.239(4) 1.016(2)
H59 H 0.193(14) 0.471(4) 0.5523(15)
H60 H 0.093(6) 0.503(5) 0.577(3)
H61 H -0.398(12) 0.479(4) 0.493(2)
H62 H -0.486(17) 0.494(5) 0.4556(14)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Br 1.21
N 0.68
O 0.68
S 1.02
|
1100266.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 04:31:00 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176878 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100266.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_1100266
loop_
_publ_author_name
'Reichardt, Christian'
'Erfurt, Hans-Peter'
'Harms, Klaus'
'Sch\"afer, Gerhard'
_publ_section_title
;
Syntheses, Absolute Configurations, and UV/Vis Spectroscopic Properties
of New Chiral Tri- and Pentamethinium Streptocyanine Dyes with
4-Aminophenyl 4-Methylphenyl Sulfoxide Endgroups
;
_journal_coden_ASTM EJOCFK
_journal_issue 3
_journal_name_full 'European Journal of Organic Chemistry'
_journal_page_first 439
_journal_page_last 452
_journal_paper_doi
10.1002/1099-0690(20022)2002:3<439::AID-EJOC439>3.0.CO;2-B
_journal_volume 2002
_journal_year 2002
_chemical_formula_moiety 'C29 H26 N2 O2 S2'
_chemical_formula_sum 'C29 H26 N2 O2 S2'
_chemical_melting_point 368.15
_chemical_name_systematic
;
(-)-(S,S)-3-(4-(4-Methylphenylsulfinyl)phenylamino)propenal (4-(4-methylphenyl
sulfinyl)phenylimine)
;
_space_group_IT_number 4
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall 'P 2yb'
_symmetry_space_group_name_H-M 'P 1 21 1'
_cell_angle_alpha 90
_cell_angle_beta 92.11(3)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.9433(16)
_cell_length_b 7.260(1)
_cell_length_c 21.921(5)
_cell_volume 1263.291
_diffrn_ambient_temperature 193
_exptl_crystal_colour yellow.
_exptl_crystal_density_diffrn 1.311
_exptl_crystal_description 'thin plate'
_refine_ls_R_factor_gt 5.67
_refine_ls_wR_factor_gt 5.67
_cod_original_sg_symbol_H-M 'P 21'
_cod_database_code 1100266
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
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
S1 S -0.1092(3) 1.6654(3) 0.62762(9)
S2 S 0.5399(3) 0.9672(3) 0.10445(8)
N1 N 0.4086(8) 1.5780(8) 0.4384(3)
H1 H 0.386(9) 1.519(10) 0.406(2)
N2 N 0.5170(8) 1.4450(9) 0.3274(2)
O1 O -0.2746(6) 1.6348(8) 0.5948(2)
O2 O 0.5556(7) 0.7714(7) 0.1280(2)
C1 C 0.5459(10) 1.6812(12) 0.4347(3)
H2 H 0.57170 1.76260 0.46770
C2 C 0.6524(10) 1.6798(12) 0.3877(3)
H3 H 0.74470 1.76300 0.38980
C3 C 0.6371(10) 1.5640(11) 0.3355(3)
H4 H 0.71880 1.57450 0.30510
C4 C 0.0499(8) 1.6262(9) 0.5731(3)
C5 C 0.006(1) 1.5597(9) 0.5140(3)
H5 H -0.10670 1.52270 0.50460
C6 C 0.1229(9) 1.5481(9) 0.4706(3)
H6 H 0.09080 1.50860 0.43050
C7 C 0.2867(10) 1.5932(9) 0.4846(3)
C8 C 0.3358(10) 1.6548(10) 0.5429(3)
H7 H 0.45030 1.68330 0.55280
C9 C 0.2134(9) 1.6735(11) 0.5862(3)
H8 H 0.24420 1.72010 0.62550
C10 C -0.0717(9) 1.4691(11) 0.6772(3)
C11 C 0.0487(8) 1.4761(12) 0.7241(3)
H9 H 0.11710 1.58260 0.72980
C12 C 0.0689(10) 1.3267(14) 0.7630(3)
H10 H 0.15260 1.33070 0.79510
C13 C -0.0315(10) 1.1714(13) 0.7557(3)
C14 C -0.1527(10) 1.1686(12) 0.7087(3)
H11 H -0.22110 1.06230 0.70300
C15 C -0.1765(10) 1.3193(12) 0.6696(3)
H12 H -0.26300 1.31810 0.63850
C16 C -0.0105(11) 1.0044(13) 0.7988(3)
H13 H -0.00070 0.89170 0.77450
H14 H -0.10890 0.99510 0.82430
H15 H 0.09130 1.02020 0.82480
H16? H -0.01150 1.04630 0.84120
H17? H 0.09670 0.94290 0.79150
H18? H -0.10350 0.91780 0.79090
C17 C 0.5196(9) 1.1113(10) 0.1697(3)
C18 C 0.4948(9) 1.0351(10) 0.2269(3)
H19 H 0.48000 0.90590 0.23090
C19 C 0.4915(9) 1.1474(11) 0.2783(3)
H20 H 0.47160 1.09450 0.31710
C20 C 0.517(1) 1.3355(11) 0.2736(3)
C21 C 0.5368(9) 1.4120(11) 0.2154(3)
H21 H 0.54850 1.54170 0.21150
C22 C 0.5397(11) 1.3032(12) 0.1641(3)
H22 H 0.55510 1.35710 0.12520
C23 C 0.3372(7) 0.9905(11) 0.0696(3)
C24 C 0.1866(10) 0.9741(12) 0.1000(3)
H23 H 0.19080 0.95890 0.14310
C25 C 0.0323(9) 0.9795(13) 0.0695(3)
H24 H -0.06750 0.96830 0.09180
C26 C 0.0204(9) 1.0013(11) 0.0059(3)
C27 C 0.1707(9) 1.0221(12) -0.0239(3)
H25 H 0.16660 1.04130 -0.06680
C28 C 0.3281(8) 1.0159(10) 0.0072(3)
H26 H 0.42840 1.02910 -0.01470
C29 C -0.1470(9) 1.0016(15) -0.0277(3)
H27 H -0.23690 0.99420 0.00170
H28 H -0.15430 0.89530 -0.05520
H29 H -0.15950 1.11530 -0.05150
H30? H -0.13020 1.00900 -0.07170
H31? H -0.21280 1.10790 -0.01480
H32? H -0.20760 0.88790 -0.01850
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
S 1.02
|
1100267.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-05 03:12:14 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177588 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100267.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_1100267
loop_
_publ_author_name
'Kotov, V. V.'
'Avtomonov, E. V.'
'Sundermeyer, J.'
'Harms, K.'
'Lemenovskii, D. A.'
_publ_section_title
;
Alkyl(amino)- and Alkyl(chloro)phosphanyl-Substituted Cyclopentadienyl
Complexes of Titanium and Zirconium
;
_journal_coden_ASTM EJICFO
_journal_issue 3
_journal_name_full 'European Journal of Inorganic Chemistry'
_journal_page_first 678
_journal_page_last 691
_journal_paper_doi
10.1002/1099-0682(200203)2002:3<678::AID-EJIC678>3.0.CO;2-3
_journal_volume 2002
_journal_year 2002
_chemical_formula_moiety 'C23 H38 N1 P1'
_chemical_formula_sum 'C23 H38 N P'
_chemical_name_systematic
;
t-Butyl(N-t-butylamino)(2,3,4,5,6,7-hexamethyl-1H-inden-1-yl)phosphane
;
_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 91.138(10)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.7683(10)
_cell_length_b 22.196(1)
_cell_length_c 12.8267(10)
_cell_volume 2211.210
_diffrn_ambient_temperature 223
_exptl_crystal_colour yellow
_exptl_crystal_density_diffrn 1.08
_exptl_crystal_description plate
_refine_ls_R_factor_gt 7.54
_refine_ls_wR_factor_gt 7.54
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_original_formula_sum 'C23 H38 N1 P1'
_cod_database_code 1100267
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
P1 P 0.22300(18) 0.15984(6) 0.16083(11)
C1 C 0.1336(7) 0.1221(3) 0.0403(4)
C2 C 0.0862(9) 0.1750(3) -0.0318(5)
H1 H 0.03900 0.15960 -0.09710
H2 H 0.18850 0.19860 -0.04530
H3 H 0.00130 0.20020 0.00140
C3 C 0.2546(9) 0.0797(3) -0.0166(5)
H4 H 0.19910 0.06570 -0.08050
H5 H 0.28190 0.04540 0.02770
H6 H 0.35980 0.10090 -0.03300
C4 C -0.0304(8) 0.0884(3) 0.0700(5)
H7 H -0.08750 0.07320 0.00750
H8 H -0.10690 0.11570 0.10570
H9 H -0.00060 0.05500 0.11580
N1 N 0.4189(6) 0.1842(2) 0.1216(4)
H10 H 0.4879(88) 0.1564(29) 0.0939(52)
C5 C 0.4916(8) 0.2424(3) 0.1543(5)
C6 C 0.3855(10) 0.2930(3) 0.1059(9)
H11 H 0.26870 0.29090 0.13100
H12 H 0.38400 0.28890 0.03060
H13 H 0.43600 0.33150 0.12520
C7 C 0.6752(9) 0.2460(3) 0.1114(8)
H14 H 0.74490 0.21390 0.14160
H15 H 0.72580 0.28460 0.12940
H16 H 0.67050 0.24160 0.03610
C8 C 0.4997(13) 0.2483(4) 0.2710(6)
H17 H 0.38470 0.24460 0.29840
H18 H 0.54690 0.28740 0.28970
H19 H 0.57270 0.21690 0.30010
C9 C 0.2790(6) 0.0989(2) 0.2598(4)
H20 H 0.34580 0.11770 0.31450
C10 C 0.3764(7) 0.0440(3) 0.2258(4)
C11 C 0.5558(7) 0.0480(3) 0.1838(5)
H21 H 0.61900 0.01170 0.20200
H22 H 0.61420 0.08270 0.21390
H23 H 0.54960 0.05220 0.10860
C12 C 0.2844(7) -0.0065(2) 0.2424(4)
C13 C 0.3454(8) -0.0686(3) 0.2156(5)
H24 H 0.46180 -0.06640 0.18990
H25 H 0.27010 -0.08570 0.16210
H26 H 0.34370 -0.09380 0.27730
C14 C 0.1208(6) 0.0094(2) 0.2949(4)
C15 C -0.0136(6) -0.0256(2) 0.3311(4)
C16 C -0.0247(8) -0.0928(3) 0.3144(5)
H27 H 0.06920 -0.10570 0.27110
H28 H -0.13360 -0.10260 0.28020
H29 H -0.01700 -0.11310 0.38120
C17 C -0.1453(6) 0.0040(3) 0.3862(4)
C18 C -0.2929(8) -0.0329(3) 0.4298(5)
H30 H -0.30770 -0.02270 0.50270
H31 H -0.26680 -0.07540 0.42370
H32 H -0.39820 -0.02390 0.39090
C19 C -0.1426(6) 0.0656(3) 0.4026(4)
C20 C -0.2886(7) 0.0947(3) 0.4606(5)
H33 H -0.39750 0.08310 0.42820
H34 H -0.27650 0.13810 0.45810
H35 H -0.28530 0.08140 0.53270
C21 C -0.0050(6) 0.1011(2) 0.3651(4)
C22 C 0.0046(8) 0.1675(3) 0.3881(5)
H36 H 0.12060 0.18180 0.37620
H37 H -0.02480 0.17450 0.46020
H38 H -0.07570 0.18890 0.34260
C23 C 0.1210(6) 0.0721(2) 0.3098(4)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
P 1.05
|
1100268.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-05 03:12:14 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177588 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100268.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_1100268
loop_
_publ_author_name
'Kotov, V. V.'
'Avtomonov, E. V.'
'Sundermeyer, J.'
'Harms, K.'
'Lemenovskii, D. A.'
_publ_section_title
;
Alkyl(amino)- and Alkyl(chloro)phosphanyl-Substituted Cyclopentadienyl
Complexes of Titanium and Zirconium
;
_journal_coden_ASTM EJICFO
_journal_issue 3
_journal_name_full 'European Journal of Inorganic Chemistry'
_journal_page_first 678
_journal_page_last 691
_journal_paper_doi
10.1002/1099-0682(200203)2002:3<678::AID-EJIC678>3.0.CO;2-3
_journal_volume 2002
_journal_year 2002
_chemical_formula_moiety 'C17 H31 Cl3 N1 P1 Ti1'
_chemical_formula_sum 'C17 H31 Cl3 N P Ti'
_chemical_name_systematic
(\h^5^-1-(t-Butyl(N,N-diethylamino)phosphanyl)-2,3,4,5-tetramethyl-cyclopentadienyl)-trichloro-titanium
_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 91.387(11)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.3510(15)
_cell_length_b 15.6371(19)
_cell_length_c 14.7317(13)
_cell_volume 2153.475
_diffrn_ambient_temperature 203
_exptl_crystal_colour 'dark red.'
_exptl_crystal_density_diffrn 1.341
_exptl_crystal_description prism
_refine_ls_R_factor_gt 5.5
_refine_ls_wR_factor_gt 5.5
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_original_formula_sum 'C17 H31 Cl3 N1 P1 Ti1'
_cod_database_code 1100268
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
Ti1 Ti 0.96364(11) 0.22990(7) 0.27955(7)
Cl1 Cl 1.0786(2) 0.31011(13) 0.38354(12)
Cl2 Cl 0.75189(19) 0.29577(12) 0.26750(12)
Cl3 Cl 0.9032(2) 0.11168(10) 0.35435(11)
P1 P 1.24230(16) 0.07152(9) 0.24328(9)
N1 N 1.3287(5) 0.1030(3) 0.3398(3)
C1 C 1.1408(6) 0.1644(3) 0.1957(3)
C2 C 1.1627(6) 0.2543(3) 0.1885(3)
C3 C 1.0436(6) 0.2898(4) 0.1421(3)
C4 C 0.9474(6) 0.2232(4) 0.1183(4)
C5 C 1.0055(6) 0.1459(4) 0.1515(4)
C6 C 1.2929(6) 0.3048(4) 0.2169(4)
H1 H 1.34860 0.31780 0.16400
H2 H 1.35070 0.27150 0.25960
H3 H 1.26360 0.35760 0.24560
C7 C 1.0232(7) 0.3827(4) 0.1193(4)
H4 H 0.92760 0.39150 0.09400
H5 H 1.09310 0.39990 0.07520
H6 H 1.03580 0.41680 0.17390
H7? H 1.11010 0.41400 0.13480
H8? H 0.94460 0.40560 0.15350
H9? H 1.00190 0.38870 0.05480
C8 C 0.8132(6) 0.2322(4) 0.0609(4)
H10 H 0.83680 0.22960 -0.00280
H11 H 0.76830 0.28670 0.07360
H12 H 0.74780 0.18610 0.07480
C9 C 0.9350(7) 0.0596(4) 0.1373(4)
H13 H 0.95010 0.04030 0.07570
H14 H 0.83320 0.06450 0.14740
H15 H 0.97650 0.01860 0.17980
C10 C 1.3745(6) 0.0532(4) 0.1496(4)
C11 C 1.4867(7) -0.0095(4) 0.1857(4)
H16 H 1.54860 -0.02620 0.13700
H17 H 1.43960 -0.05970 0.20960
H18 H 1.54330 0.01760 0.23370
C12 C 1.2836(7) 0.0087(4) 0.0747(4)
H19 H 1.34460 -0.00840 0.02560
H20 H 1.21090 0.04790 0.05170
H21 H 1.23800 -0.04150 0.09970
C13 C 1.4432(7) 0.1312(4) 0.1077(4)
H22 H 1.50150 0.11350 0.05750
H23 H 1.50280 0.15980 0.15310
H24 H 1.36920 0.17000 0.08580
C14 C 1.4679(6) 0.1472(4) 0.3503(4)
H25 H 1.49140 0.17400 0.29240
H26 H 1.54230 0.10480 0.36470
C15 C 1.4689(7) 0.2151(5) 0.4240(4)
H27 H 1.55910 0.24570 0.42380
H28 H 1.45730 0.18810 0.48260
H29 H 1.39090 0.25490 0.41260
C16 C 1.2905(7) 0.0515(4) 0.4186(4)
H30 H 1.18660 0.04330 0.41750
H31 H 1.31600 0.08350 0.47390
C17 C 1.3621(8) -0.0359(4) 0.4238(5)
H32 H 1.33700 -0.06400 0.47990
H33 H 1.46510 -0.02890 0.42210
H34 H 1.32990 -0.07050 0.37260
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
P 1.05
Ti 1.47
|
1100269.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 12:53:30 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177465 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100269.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_1100269
loop_
_publ_author_name
'Hoffmann, Reinhard W.'
'Hettche, Frank'
'Harms, Klaus'
_publ_section_title
;
Energies and selectivities for anion binding as a function of host
conformational preorganisation
;
_journal_coden_ASTM CHCOFS
_journal_issue 7
_journal_name_full
;
Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first 782
_journal_page_last 783
_journal_paper_doi 10.1039/B200605G
_journal_year 2002
_chemical_formula_moiety 'C54 H81 N9 O6,0.5(H2 O1)'
_chemical_formula_sum 'C54 H82 N9 O6.5'
_chemical_formula_weight 961.29
_chemical_name_systematic
'1,3,5-tris(4-Methyl-5-(3-(4-butylphenyl)ureido)pent-2-yl)-perhydro-1,3,5-triazin-2,4,6-trione hemihydrate'
_space_group_IT_number 1
_symmetry_cell_setting Triclinic
_symmetry_Int_Tables_number 1
_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
_audit_creation_method SHELXL-97
_cell_angle_alpha 103.119(12)
_cell_angle_beta 90.298(12)
_cell_angle_gamma 102.334(10)
_cell_formula_units_Z 2
_cell_length_a 9.3553(8)
_cell_length_b 15.9882(15)
_cell_length_c 19.585(2)
_cell_measurement_temperature 193(2)
_cell_volume 2782.6(5)
_computing_molecular_graphics 'DIAMOND 2.1'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution 'SHELXD (Sheldrick, 2001)'
_diffrn_ambient_temperature 193(2)
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type 'STOE IPDS'
_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 0.1326
_diffrn_reflns_av_sigmaI/netI 0.3409
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_k_max 19
_diffrn_reflns_limit_k_min -19
_diffrn_reflns_limit_l_max 24
_diffrn_reflns_limit_l_min -24
_diffrn_reflns_number 34183
_diffrn_reflns_theta_full 25.91
_diffrn_reflns_theta_max 25.91
_diffrn_reflns_theta_min 2.14
_exptl_absorpt_coefficient_mu 0.076
_exptl_absorpt_correction_T_max 0.9924
_exptl_absorpt_correction_T_min 0.9775
_exptl_crystal_density_diffrn 1.147
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 1042
_exptl_crystal_size_max 0.30
_exptl_crystal_size_mid 0.20
_exptl_crystal_size_min 0.10
_refine_diff_density_max 0.293
_refine_diff_density_min -0.215
_refine_diff_density_rms 0.037
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack 2.4(12)
_refine_ls_extinction_coef ?
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 0.666
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 1264
_refine_ls_number_reflns 20133
_refine_ls_number_restraints 193
_refine_ls_restrained_S_all 0.668
_refine_ls_R_factor_all 0.2217
_refine_ls_R_factor_gt 0.0575
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0686
_refine_ls_wR_factor_ref 0.1017
_reflns_number_gt 5375
_reflns_number_total 20133
_reflns_threshold_expression >2sigma(I)
_cod_data_source_file b200605g.txt
_cod_data_source_block ms1
_cod_database_code 1100269
loop_
_symmetry_equiv_pos_as_xyz
_symmetry_equiv_pos_site_id
'x, y, z' 1
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
C1 C -0.1406(8) -0.6434(5) 0.3222(4) 0.047(2) Uani 1 1 d .
C2 C -0.1615(8) -0.6998(6) 0.4270(4) 0.048(2) Uani 1 1 d .
C3 C -0.3436(8) -0.6230(5) 0.3990(4) 0.041(2) Uani 1 1 d .
C4 C -0.3159(8) -0.5565(5) 0.2944(4) 0.051(2) Uani 1 1 d U
H4 H -0.2479 -0.5549 0.2552 0.061 Uiso 1 1 calc R
C5 C -0.4723(8) -0.5966(5) 0.2624(4) 0.050(2) Uani 1 1 d U
H5A H -0.5407 -0.5962 0.3008 0.060 Uiso 1 1 calc R
H5B H -0.4986 -0.5592 0.2326 0.060 Uiso 1 1 calc R
C6 C -0.4929(8) -0.6898(5) 0.2187(3) 0.0432(19) Uani 1 1 d U
H6 H -0.4371 -0.7219 0.2436 0.052 Uiso 1 1 calc R
C7 C -0.6523(8) -0.7343(5) 0.2149(4) 0.058(2) Uani 1 1 d U
H7A H -0.6861 -0.7257 0.2633 0.069 Uiso 1 1 calc R
H7B H -0.7077 -0.7039 0.1889 0.069 Uiso 1 1 calc R
C9 C -0.6677(8) -0.8874(6) 0.2171(4) 0.043(2) Uani 1 1 d .
C11 C -0.6903(10) -1.0452(6) 0.2025(5) 0.068(3) Uani 1 1 d U
C12 C -0.6491(10) -1.0450(7) 0.2700(5) 0.091(3) Uani 1 1 d U
H12 H -0.6426 -0.9932 0.3061 0.109 Uiso 1 1 calc R
C13 C -0.6171(16) -1.1189(8) 0.2860(7) 0.163(7) Uani 1 1 d U
H13 H -0.5900 -1.1171 0.3332 0.196 Uiso 1 1 calc R
C14 C -0.623(2) -1.1951(10) 0.2353(9) 0.187(8) Uani 1 1 d U
C15 C -0.6608(19) -1.1941(8) 0.1654(7) 0.174(7) Uani 1 1 d U
H15 H -0.6585 -1.2446 0.1292 0.208 Uiso 1 1 calc R
C16 C -0.7015(12) -1.1216(6) 0.1469(6) 0.107(4) Uani 1 1 d U
H16 H -0.7341 -1.1237 0.1004 0.129 Uiso 1 1 calc R
C17 C -0.537(3) -1.2788(10) 0.2398(12) 0.304(13) Uani 1 1 d DU
H17A H -0.5294 -1.3170 0.1931 0.365 Uiso 1 1 calc R
H17B H -0.4396 -1.2572 0.2650 0.365 Uiso 1 1 calc R
C18 C -0.626(3) -1.313(2) 0.273(2) 0.66(3) Uani 1 1 d DU
H18A H -0.6206 -1.3749 0.2543 0.787 Uiso 1 1 calc R
H18B H -0.5705 -1.2959 0.3190 0.787 Uiso 1 1 calc R
C19 C -0.745(3) -1.3243(13) 0.293(2) 0.78(4) Uani 1 1 d DU
H19A H -0.7524 -1.2619 0.3070 0.932 Uiso 1 1 calc R
H19B H -0.7230 -1.3391 0.3373 0.932 Uiso 1 1 calc R
C20 C -0.873(3) -1.357(2) 0.2864(16) 0.62(3) Uani 1 1 d DU
H20A H -0.9247 -1.3207 0.3203 0.927 Uiso 1 1 calc R
H20B H -0.8888 -1.4161 0.2950 0.927 Uiso 1 1 calc R
H20C H -0.9101 -1.3607 0.2386 0.927 Uiso 1 1 calc R
C21 C -0.3011(10) -0.4597(5) 0.3392(4) 0.085(3) Uani 1 1 d U
H21A H -0.2016 -0.4373 0.3609 0.128 Uiso 1 1 calc R
H21B H -0.3718 -0.4595 0.3759 0.128 Uiso 1 1 calc R
H21C H -0.3206 -0.4222 0.3087 0.128 Uiso 1 1 calc R
C22 C -0.4380(9) -0.6956(5) 0.1469(4) 0.065(2) Uani 1 1 d U
H22A H -0.3318 -0.6723 0.1504 0.097 Uiso 1 1 calc R
H22B H -0.4860 -0.6611 0.1225 0.097 Uiso 1 1 calc R
H22C H -0.4601 -0.7572 0.1207 0.097 Uiso 1 1 calc R
C23 C 0.0624(7) -0.6987(5) 0.3619(4) 0.045(2) Uani 1 1 d U
H23 H 0.1036 -0.6755 0.3212 0.055 Uiso 1 1 calc R
C24 C 0.1585(7) -0.6479(5) 0.4265(4) 0.049(2) Uani 1 1 d U
H24A H 0.2611 -0.6515 0.4170 0.059 Uiso 1 1 calc R
H24B H 0.1298 -0.6772 0.4654 0.059 Uiso 1 1 calc R
C25 C 0.1534(8) -0.5497(5) 0.4517(4) 0.052(2) Uani 1 1 d U
H25 H 0.0481 -0.5461 0.4542 0.062 Uiso 1 1 calc R
C26 C 0.2253(7) -0.5108(5) 0.5231(4) 0.056(2) Uani 1 1 d U
H26A H 0.1842 -0.5484 0.5552 0.067 Uiso 1 1 calc R
H26B H 0.3316 -0.5093 0.5212 0.067 Uiso 1 1 calc R
C28 C 0.3093(9) -0.3519(6) 0.5556(4) 0.053(2) Uani 1 1 d .
C30 C 0.3571(8) -0.1891(5) 0.5639(4) 0.0441(19) Uani 1 1 d U
C31 C 0.4847(8) -0.1617(5) 0.6063(4) 0.050(2) Uani 1 1 d U
H31 H 0.5141 -0.1995 0.6320 0.060 Uiso 1 1 calc R
C32 C 0.5675(8) -0.0794(6) 0.6104(4) 0.062(2) Uani 1 1 d U
H32 H 0.6556 -0.0601 0.6394 0.074 Uiso 1 1 calc R
C33 C 0.5258(9) -0.0224(6) 0.5731(5) 0.070(2) Uani 1 1 d U
C34 C 0.3964(9) -0.0523(6) 0.5301(4) 0.070(2) Uani 1 1 d U
H34 H 0.3652 -0.0149 0.5045 0.084 Uiso 1 1 calc R
C35 C 0.3139(9) -0.1371(5) 0.5252(4) 0.058(2) Uani 1 1 d U
H35 H 0.2278 -0.1586 0.4949 0.070 Uiso 1 1 calc R
C36 C 0.6234(11) 0.0751(6) 0.5793(6) 0.128(4) Uani 1 1 d U
H36A H 0.5931 0.1010 0.5418 0.154 Uiso 1 1 calc R
H36B H 0.7286 0.0741 0.5759 0.154 Uiso 1 1 calc R
C37 C 0.5933(18) 0.1305(8) 0.6558(7) 0.211(9) Uani 1 1 d U
H37A H 0.4860 0.1160 0.6605 0.253 Uiso 1 1 calc R
H37B H 0.6379 0.1065 0.6909 0.253 Uiso 1 1 calc R
C38 C 0.631(2) 0.2079(9) 0.6735(8) 0.210(9) Uani 1 1 d U
H38A H 0.5757 0.2322 0.6424 0.252 Uiso 1 1 calc R
H38B H 0.7354 0.2231 0.6626 0.252 Uiso 1 1 calc R
C39 C 0.6201(14) 0.2575(8) 0.7461(6) 0.162(6) Uani 1 1 d U
H39A H 0.6589 0.3204 0.7497 0.243 Uiso 1 1 calc R
H39B H 0.6768 0.2371 0.7786 0.243 Uiso 1 1 calc R
H39C H 0.5171 0.2479 0.7579 0.243 Uiso 1 1 calc R
C40 C 0.0552(8) -0.7990(4) 0.3443(4) 0.058(2) Uani 1 1 d U
H40A H -0.0131 -0.8279 0.3035 0.086 Uiso 1 1 calc R
H40B H 0.0212 -0.8230 0.3847 0.086 Uiso 1 1 calc R
H40C H 0.1529 -0.8097 0.3336 0.086 Uiso 1 1 calc R
C41 C 0.2216(10) -0.4988(6) 0.3972(4) 0.083(3) Uani 1 1 d U
H41A H 0.1670 -0.5242 0.3517 0.124 Uiso 1 1 calc R
H41B H 0.3241 -0.5033 0.3923 0.124 Uiso 1 1 calc R
H41C H 0.2170 -0.4368 0.4129 0.124 Uiso 1 1 calc R
C42 C -0.3656(8) -0.6829(5) 0.5038(4) 0.047(2) Uani 1 1 d U
H42 H -0.3095 -0.7172 0.5264 0.056 Uiso 1 1 calc R
C43 C -0.3632(8) -0.5992(5) 0.5562(4) 0.053(2) Uani 1 1 d U
H43A H -0.4110 -0.6135 0.5984 0.064 Uiso 1 1 calc R
H43B H -0.4227 -0.5652 0.5363 0.064 Uiso 1 1 calc R
C44 C -0.2104(7) -0.5402(5) 0.5793(3) 0.0436(19) Uani 1 1 d U
H44 H -0.1579 -0.5334 0.5358 0.052 Uiso 1 1 calc R
C45 C -0.2155(8) -0.4471(5) 0.6221(3) 0.056(2) Uani 1 1 d U
H45A H -0.2766 -0.4526 0.6627 0.067 Uiso 1 1 calc R
H45B H -0.1151 -0.4156 0.6408 0.067 Uiso 1 1 calc R
C47 C -0.1899(8) -0.3458(5) 0.5428(4) 0.044(2) Uani 1 1 d .
C49 C -0.2030(9) -0.2389(6) 0.4711(4) 0.053(2) Uani 1 1 d U
C50 C -0.0713(9) -0.2356(7) 0.4425(4) 0.079(3) Uani 1 1 d U
H50 H -0.0117 -0.2746 0.4493 0.095 Uiso 1 1 calc R
C51 C -0.0236(11) -0.1717(8) 0.4019(6) 0.110(4) Uani 1 1 d U
H51 H 0.0699 -0.1675 0.3826 0.133 Uiso 1 1 calc R
C52 C -0.1145(16) -0.1139(7) 0.3895(6) 0.113(4) Uani 1 1 d U
C53 C -0.2400(17) -0.1261(8) 0.4149(7) 0.152(6) Uani 1 1 d U
H53 H -0.3052 -0.0916 0.4053 0.182 Uiso 1 1 calc R
C54 C -0.2875(11) -0.1844(7) 0.4545(5) 0.112(4) Uani 1 1 d U
H54 H -0.3829 -0.1882 0.4716 0.135 Uiso 1 1 calc R
C55 C -0.0520(16) -0.0521(8) 0.3456(6) 0.150(5) Uani 1 1 d U
H55A H -0.0869 0.0030 0.3615 0.180 Uiso 1 1 calc R
H55B H 0.0560 -0.0373 0.3532 0.180 Uiso 1 1 calc R
C56 C -0.089(2) -0.0856(9) 0.2719(7) 0.189(8) Uani 1 1 d U
H56A H -0.1888 -0.0762 0.2647 0.227 Uiso 1 1 calc R
H56B H -0.0231 -0.0449 0.2486 0.227 Uiso 1 1 calc R
C57 C -0.091(2) -0.1667(10) 0.2330(7) 0.241(10) Uani 1 1 d U
H57A H -0.1651 -0.2072 0.2529 0.289 Uiso 1 1 calc R
H57B H 0.0052 -0.1789 0.2438 0.289 Uiso 1 1 calc R
C58 C -0.1161(16) -0.1970(9) 0.1569(6) 0.190(7) Uani 1 1 d U
H58A H -0.1131 -0.2594 0.1426 0.286 Uiso 1 1 calc R
H58B H -0.0398 -0.1626 0.1340 0.286 Uiso 1 1 calc R
H58C H -0.2123 -0.1892 0.1430 0.286 Uiso 1 1 calc R
C59 C -0.5194(8) -0.7401(5) 0.4849(4) 0.071(3) Uani 1 1 d U
H59A H -0.5144 -0.7942 0.4504 0.106 Uiso 1 1 calc R
H59B H -0.5802 -0.7077 0.4648 0.106 Uiso 1 1 calc R
H59C H -0.5627 -0.7550 0.5272 0.106 Uiso 1 1 calc R
C60 C -0.1201(8) -0.5809(5) 0.6217(4) 0.071(3) Uani 1 1 d U
H60A H -0.0220 -0.5428 0.6331 0.106 Uiso 1 1 calc R
H60B H -0.1121 -0.6389 0.5942 0.106 Uiso 1 1 calc R
H60C H -0.1680 -0.5872 0.6652 0.106 Uiso 1 1 calc R
C101 C -0.7913(8) -0.9033(5) -0.1261(4) 0.0349(19) Uani 1 1 d .
C102 C -0.8192(8) -0.9647(5) -0.0225(4) 0.041(2) Uani 1 1 d .
C103 C -1.0350(8) -0.9790(5) -0.0985(3) 0.037(2) Uani 1 1 d .
C104 C -1.0073(7) -0.9199(4) -0.2042(3) 0.0351(18) Uani 1 1 d U
H104 H -0.9225 -0.8913 -0.2280 0.042 Uiso 1 1 calc R
C105 C -1.0795(7) -1.0045(4) -0.2561(3) 0.0378(18) Uani 1 1 d U
H10A H -1.1085 -0.9895 -0.2998 0.045 Uiso 1 1 calc R
H10B H -1.1704 -1.0315 -0.2364 0.045 Uiso 1 1 calc R
C106 C -0.9852(7) -1.0744(4) -0.2757(3) 0.0397(18) Uani 1 1 d U
H106 H -0.9441 -1.0820 -0.2308 0.048 Uiso 1 1 calc R
C107 C -1.0810(8) -1.1654(5) -0.3146(3) 0.048(2) Uani 1 1 d U
H10C H -1.1428 -1.1562 -0.3522 0.058 Uiso 1 1 calc R
H10D H -1.0152 -1.2031 -0.3373 0.058 Uiso 1 1 calc R
C109 C -1.1182(9) -1.2583(5) -0.2324(4) 0.042(2) Uani 1 1 d .
C111 C -1.1830(8) -1.3669(5) -0.1609(4) 0.0459(19) Uani 1 1 d U
C112 C -1.0652(8) -1.3412(5) -0.1135(4) 0.051(2) Uani 1 1 d U
H112 H -1.0020 -1.2846 -0.1073 0.062 Uiso 1 1 calc R
C113 C -1.0405(9) -1.4000(6) -0.0746(4) 0.068(2) Uani 1 1 d U
H113 H -0.9601 -1.3830 -0.0408 0.082 Uiso 1 1 calc R
C114 C -1.1335(11) -1.4852(7) -0.0846(5) 0.073(3) Uani 1 1 d U
C115 C -1.2460(9) -1.5070(6) -0.1339(4) 0.067(2) Uani 1 1 d U
H115 H -1.3073 -1.5643 -0.1419 0.080 Uiso 1 1 calc R
C116 C -1.2762(9) -1.4501(6) -0.1730(4) 0.061(2) Uani 1 1 d U
H116 H -1.3569 -1.4670 -0.2065 0.073 Uiso 1 1 calc R
C117 C -1.1034(11) -1.5480(7) -0.0406(5) 0.118(4) Uani 1 1 d U
H11A H -1.1233 -1.6085 -0.0706 0.141 Uiso 1 1 calc R
H11B H -0.9984 -1.5316 -0.0248 0.141 Uiso 1 1 calc R
C118 C -1.1910(13) -1.5477(7) 0.0209(5) 0.116(4) Uani 1 1 d U
H11C H -1.1689 -1.5926 0.0442 0.139 Uiso 1 1 calc R
H11D H -1.2957 -1.5665 0.0044 0.139 Uiso 1 1 calc R
C119 C -1.171(2) -1.4633(10) 0.0744(7) 0.193(8) Uani 1 1 d U
H11E H -1.0674 -1.4326 0.0745 0.232 Uiso 1 1 calc R
H11F H -1.2305 -1.4273 0.0567 0.232 Uiso 1 1 calc R
C120 C -1.199(3) -1.4596(11) 0.1361(7) 0.376(19) Uani 1 1 d U
H12A H -1.1708 -1.3984 0.1631 0.565 Uiso 1 1 calc R
H12B H -1.1452 -1.4958 0.1554 0.565 Uiso 1 1 calc R
H12C H -1.3049 -1.4815 0.1390 0.565 Uiso 1 1 calc R
C121 C -1.1042(8) -0.8544(5) -0.1863(4) 0.057(2) Uani 1 1 d U
H12D H -1.0513 -0.8018 -0.1522 0.085 Uiso 1 1 calc R
H12E H -1.1932 -0.8810 -0.1661 0.085 Uiso 1 1 calc R
H12F H -1.1309 -0.8377 -0.2290 0.085 Uiso 1 1 calc R
C122 C -0.8558(7) -1.0433(5) -0.3178(3) 0.056(2) Uani 1 1 d U
H12G H -0.7962 -0.9874 -0.2907 0.083 Uiso 1 1 calc R
H12H H -0.8923 -1.0351 -0.3622 0.083 Uiso 1 1 calc R
H12I H -0.7958 -1.0876 -0.3273 0.083 Uiso 1 1 calc R
C123 C -0.5722(7) -0.9142(5) -0.0583(3) 0.042(2) Uani 1 1 d U
H123 H -0.5521 -0.9364 -0.0163 0.050 Uiso 1 1 calc R
C124 C -0.5164(6) -0.9721(5) -0.1232(3) 0.0404(19) Uani 1 1 d U
H12J H -0.5229 -0.9460 -0.1641 0.048 Uiso 1 1 calc R
H12K H -0.4119 -0.9708 -0.1137 0.048 Uiso 1 1 calc R
C125 C -0.6000(7) -1.0663(5) -0.1421(3) 0.0405(18) Uani 1 1 d U
H125 H -0.7059 -1.0646 -0.1460 0.049 Uiso 1 1 calc R
C126 C -0.5631(7) -1.1143(4) -0.2149(3) 0.0439(19) Uani 1 1 d U
H12L H -0.5666 -1.0766 -0.2483 0.053 Uiso 1 1 calc R
H12M H -0.4618 -1.1229 -0.2121 0.053 Uiso 1 1 calc R
C128 C -0.6252(9) -1.2780(5) -0.2479(4) 0.052(2) Uani 1 1 d .
C130 C -0.7432(7) -1.4346(5) -0.2590(3) 0.0371(17) Uani 1 1 d U
C131 C -0.6384(8) -1.4738(5) -0.2926(4) 0.064(3) Uani 1 1 d U
H131 H -0.5564 -1.4404 -0.3102 0.077 Uiso 1 1 calc R
C132 C -0.6555(9) -1.5646(6) -0.3003(5) 0.082(3) Uani 1 1 d U
H132 H -0.5819 -1.5917 -0.3231 0.099 Uiso 1 1 calc R
C133 C -0.7718(10) -1.6172(6) -0.2770(5) 0.070(2) Uani 1 1 d U
C134 C -0.8750(8) -1.5747(5) -0.2401(4) 0.064(2) Uani 1 1 d U
H134 H -0.9550 -1.6070 -0.2205 0.077 Uiso 1 1 calc R
C135 C -0.8569(7) -1.4837(5) -0.2328(4) 0.047(2) Uani 1 1 d U
H135 H -0.9273 -1.4552 -0.2085 0.057 Uiso 1 1 calc R
C136 C -0.7949(11) -1.7231(6) -0.2923(6) 0.104(3) Uani 1 1 d U
H13A H -0.6999 -1.7400 -0.2882 0.125 Uiso 1 1 calc R
H13B H -0.8613 -1.7469 -0.2587 0.125 Uiso 1 1 calc R
C137 C -0.8663(12) -1.7600(6) -0.3716(6) 0.114(4) Uani 1 1 d U
H13C H -0.9623 -1.7437 -0.3733 0.137 Uiso 1 1 calc R
H13D H -0.8025 -1.7298 -0.4029 0.137 Uiso 1 1 calc R
C138 C -0.8872(14) -1.8509(8) -0.3982(7) 0.140(5) Uani 1 1 d U
H13E H -0.9627 -1.8794 -0.3705 0.168 Uiso 1 1 calc R
H13F H -0.7948 -1.8674 -0.3876 0.168 Uiso 1 1 calc R
C139 C -0.9289(13) -1.8912(9) -0.4712(6) 0.152(5) Uani 1 1 d U
H13G H -0.9350 -1.9547 -0.4799 0.228 Uiso 1 1 calc R
H13H H -0.8554 -1.8655 -0.5005 0.228 Uiso 1 1 calc R
H13I H -1.0245 -1.8807 -0.4828 0.228 Uiso 1 1 calc R
C140 C -0.4913(8) -0.8191(5) -0.0454(4) 0.066(3) Uani 1 1 d U
H14A H -0.5381 -0.7830 -0.0088 0.099 Uiso 1 1 calc R
H14B H -0.4940 -0.7987 -0.0889 0.099 Uiso 1 1 calc R
H14C H -0.3892 -0.8137 -0.0300 0.099 Uiso 1 1 calc R
C141 C -0.5874(9) -1.1194(5) -0.0895(4) 0.066(2) Uani 1 1 d U
H14D H -0.6430 -1.1800 -0.1076 0.100 Uiso 1 1 calc R
H14E H -0.6269 -1.0935 -0.0454 0.100 Uiso 1 1 calc R
H14F H -0.4841 -1.1196 -0.0811 0.100 Uiso 1 1 calc R
C142 C -1.0677(8) -1.0273(5) 0.0126(4) 0.050(2) Uani 1 1 d U
H142 H -1.0071 -1.0181 0.0570 0.060 Uiso 1 1 calc R
C143 C -1.1983(7) -0.9850(5) 0.0317(3) 0.046(2) Uani 1 1 d U
H14G H -1.1762 -0.9252 0.0227 0.056 Uiso 1 1 calc R
H14H H -1.2848 -1.0201 0.0010 0.056 Uiso 1 1 calc R
C144 C -1.2345(7) -0.9787(5) 0.1064(3) 0.046(2) Uani 1 1 d U
H144 H -1.2438 -1.0392 0.1142 0.056 Uiso 1 1 calc R
C145 C -1.1269(8) -0.9199(5) 0.1615(4) 0.053(2) Uani 1 1 d U
H14I H -1.1635 -0.9249 0.2081 0.064 Uiso 1 1 calc R
H14J H -1.0335 -0.9398 0.1572 0.064 Uiso 1 1 calc R
C147 C -0.9979(8) -0.7907(6) 0.1194(4) 0.050(2) Uani 1 1 d .
C149 C -0.8760(9) -0.6541(6) 0.0865(4) 0.058(2) Uani 1 1 d U
C150 C -0.7961(12) -0.5718(7) 0.1182(5) 0.085(3) Uani 1 1 d U
H150 H -0.8059 -0.5494 0.1668 0.102 Uiso 1 1 calc R
C151 C -0.7035(13) -0.5209(7) 0.0831(6) 0.110(4) Uani 1 1 d U
H151 H -0.6553 -0.4625 0.1056 0.132 Uiso 1 1 calc R
C152 C -0.6811(11) -0.5560(8) 0.0141(7) 0.089(3) Uani 1 1 d U
C153 C -0.7599(11) -0.6383(7) -0.0192(5) 0.085(3) Uani 1 1 d U
H153 H -0.7460 -0.6611 -0.0673 0.102 Uiso 1 1 calc R
C154 C -0.8606(9) -0.6894(6) 0.0164(4) 0.065(2) Uani 1 1 d U
H154 H -0.9158 -0.7460 -0.0068 0.078 Uiso 1 1 calc R
C155 C -0.5868(13) -0.4972(8) -0.0234(7) 0.152(5) Uani 1 1 d U
H15A H -0.5532 -0.5340 -0.0652 0.182 Uiso 1 1 calc R
H15B H -0.4989 -0.4652 0.0076 0.182 Uiso 1 1 calc R
C156 C -0.6556(12) -0.4294(9) -0.0475(7) 0.153(5) Uani 1 1 d U
H15C H -0.7340 -0.4631 -0.0835 0.184 Uiso 1 1 calc R
H15D H -0.7049 -0.4014 -0.0067 0.184 Uiso 1 1 calc R
C157 C -0.5789(15) -0.3633(9) -0.0738(8) 0.170(6) Uani 1 1 d U
H15E H -0.6464 -0.3282 -0.0858 0.204 Uiso 1 1 calc R
H15F H -0.5355 -0.3887 -0.1176 0.204 Uiso 1 1 calc R
C158 C -0.4563(12) -0.3026(8) -0.0221(7) 0.182(7) Uani 1 1 d U
H15G H -0.3974 -0.2596 -0.0452 0.273 Uiso 1 1 calc R
H15H H -0.3937 -0.3377 -0.0070 0.273 Uiso 1 1 calc R
H15I H -0.4994 -0.2716 0.0189 0.273 Uiso 1 1 calc R
C159 C -1.1147(9) -1.1266(5) -0.0175(4) 0.070(3) Uani 1 1 d U
H15J H -1.0280 -1.1523 -0.0220 0.105 Uiso 1 1 calc R
H15K H -1.1649 -1.1381 -0.0638 0.105 Uiso 1 1 calc R
H15L H -1.1813 -1.1532 0.0141 0.105 Uiso 1 1 calc R
C160 C -1.3877(8) -0.9587(6) 0.1153(4) 0.090(3) Uani 1 1 d U
H16A H -1.4580 -1.0028 0.0812 0.135 Uiso 1 1 calc R
H16B H -1.3855 -0.9000 0.1075 0.135 Uiso 1 1 calc R
H16C H -1.4173 -0.9605 0.1630 0.135 Uiso 1 1 calc R
N1 N -0.2688(6) -0.6105(4) 0.3404(3) 0.0369(15) Uani 1 1 d .
N2 N -0.0907(6) -0.6816(4) 0.3703(3) 0.0441(18) Uani 1 1 d .
N3 N -0.2912(6) -0.6694(4) 0.4408(3) 0.0410(17) Uani 1 1 d .
N8 N -0.6912(6) -0.8281(4) 0.1821(3) 0.0513(18) Uani 1 1 d .
H8 H -0.7306 -0.8460 0.1389 0.062 Uiso 1 1 calc R
N10 N -0.7155(6) -0.9706(4) 0.1812(3) 0.0474(17) Uani 1 1 d .
H10 H -0.7666 -0.9797 0.1413 0.057 Uiso 1 1 calc R
N27 N 0.2045(6) -0.4228(4) 0.5502(3) 0.058(2) Uani 1 1 d .
H27 H 0.1173 -0.4162 0.5639 0.070 Uiso 1 1 calc R
N29 N 0.2656(7) -0.2743(5) 0.5600(3) 0.064(2) Uani 1 1 d .
H29 H 0.1707 -0.2772 0.5604 0.076 Uiso 1 1 calc R
N46 N -0.2753(6) -0.3938(4) 0.5806(3) 0.0508(18) Uani 1 1 d .
H46 H -0.3695 -0.3940 0.5809 0.061 Uiso 1 1 calc R
N48 N -0.2623(6) -0.3003(4) 0.5093(3) 0.0459(17) Uani 1 1 d .
H48 H -0.3581 -0.3109 0.5121 0.055 Uiso 1 1 calc R
N101 N -0.9449(6) -0.9348(4) -0.1398(3) 0.0324(14) Uani 1 1 d .
N102 N -0.7363(6) -0.9250(4) -0.0675(3) 0.0336(15) Uani 1 1 d .
N103 N -0.9699(6) -0.9873(4) -0.0377(3) 0.0324(15) Uani 1 1 d .
N108 N -1.1736(6) -1.2114(4) -0.2715(3) 0.0435(17) Uani 1 1 d .
H108 H -1.2668 -1.2093 -0.2701 0.052 Uiso 1 1 calc R
N110 N -1.2172(6) -1.3092(4) -0.2022(3) 0.0493(18) Uani 1 1 d .
H110 H -1.3098 -1.3074 -0.2078 0.059 Uiso 1 1 calc R
N127 N -0.6588(6) -1.1969(4) -0.2413(3) 0.0491(18) Uani 1 1 d .
H127 H -0.7484 -1.1965 -0.2549 0.059 Uiso 1 1 calc R
N129 N -0.7399(6) -1.3440(4) -0.2537(3) 0.0494(18) Uani 1 1 d .
H129 H -0.8259 -1.3301 -0.2544 0.059 Uiso 1 1 calc R
N146 N -1.0984(7) -0.8268(4) 0.1580(3) 0.0463(17) Uani 1 1 d .
H146 H -1.1512 -0.7930 0.1831 0.056 Uiso 1 1 calc R
N148 N -0.9803(7) -0.7030(4) 0.1236(3) 0.0542(19) Uani 1 1 d .
H148 H -1.0370 -0.6745 0.1512 0.065 Uiso 1 1 calc R
O1 O -0.0840(5) -0.6365(3) 0.2676(2) 0.0547(16) Uani 1 1 d .
O1W O -0.3219(6) -0.8457(4) 0.3098(3) 0.115(3) Uani 1 1 d .
O2 O -0.1180(5) -0.7399(4) 0.4652(3) 0.0571(16) Uani 1 1 d .
O3 O -0.4536(5) -0.5939(3) 0.4128(2) 0.0534(15) Uani 1 1 d .
O9 O -0.6129(5) -0.8643(3) 0.2776(2) 0.0517(14) Uani 1 1 d .
O28 O 0.4442(5) -0.3520(3) 0.5522(3) 0.0542(15) Uani 1 1 d .
O47 O -0.0582(5) -0.3449(3) 0.5394(3) 0.0558(16) Uani 1 1 d .
O101 O -0.7155(5) -0.8641(4) -0.1625(3) 0.0520(15) Uani 1 1 d .
O102 O -0.7671(5) -0.9818(3) 0.0285(2) 0.0494(15) Uani 1 1 d .
O103 O -1.1645(5) -1.0061(3) -0.1137(2) 0.0465(14) Uani 1 1 d .
O109 O -0.9833(5) -1.2540(3) -0.2274(3) 0.0515(15) Uani 1 1 d .
O128 O -0.4943(5) -1.2834(3) -0.2496(3) 0.0524(15) Uani 1 1 d .
O147 O -0.9222(5) -0.8341(3) 0.0795(2) 0.0496(15) 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 0.040(5) 0.055(6) 0.045(5) 0.007(4) -0.006(4) 0.016(5)
C2 0.031(5) 0.073(6) 0.046(5) 0.017(5) 0.000(4) 0.020(5)
C3 0.038(5) 0.044(5) 0.040(5) 0.002(4) -0.007(4) 0.013(4)
C4 0.065(5) 0.051(5) 0.040(5) 0.008(4) -0.013(4) 0.024(4)
C5 0.047(5) 0.046(5) 0.053(5) 0.006(4) -0.018(4) 0.012(4)
C6 0.046(4) 0.059(5) 0.029(4) 0.012(4) -0.001(3) 0.019(4)
C7 0.039(4) 0.058(6) 0.072(6) 0.004(5) -0.012(4) 0.014(4)
C9 0.032(4) 0.070(6) 0.031(5) 0.011(4) 0.001(3) 0.022(5)
C11 0.067(6) 0.073(6) 0.069(6) 0.025(5) 0.017(5) 0.017(6)
C12 0.092(8) 0.077(7) 0.114(7) 0.050(6) -0.013(6) 0.011(7)
C13 0.276(18) 0.061(7) 0.144(10) 0.042(6) -0.094(12) 0.004(10)
C14 0.31(2) 0.092(9) 0.165(12) 0.032(8) -0.044(16) 0.049(12)
C15 0.32(2) 0.078(8) 0.130(9) 0.016(8) 0.019(12) 0.075(11)
C16 0.138(10) 0.069(7) 0.120(8) 0.013(5) 0.011(7) 0.043(8)
C17 0.55(4) 0.107(13) 0.31(3) 0.109(14) -0.02(2) 0.118(17)
C18 1.06(6) 0.65(5) 0.71(6) 0.62(5) 0.58(5) 0.69(5)
C19 1.15(7) 0.159(18) 1.25(10) 0.41(3) 0.77(5) 0.35(3)
C20 0.94(6) 0.87(8) 0.41(4) 0.39(5) 0.29(5) 0.73(6)
C21 0.119(8) 0.038(5) 0.090(7) -0.003(5) -0.036(6) 0.019(6)
C22 0.076(6) 0.062(6) 0.044(5) -0.003(4) 0.012(4) 0.004(5)
C23 0.028(4) 0.058(5) 0.051(5) 0.008(4) 0.006(3) 0.016(4)
C24 0.034(5) 0.056(4) 0.058(5) 0.001(4) 0.000(4) 0.024(4)
C25 0.034(5) 0.056(5) 0.066(5) 0.006(4) 0.001(4) 0.021(4)
C26 0.027(4) 0.048(5) 0.085(5) -0.003(4) -0.005(4) 0.012(4)
C28 0.035(5) 0.061(7) 0.052(5) -0.002(4) 0.004(4) 0.002(5)
C30 0.033(4) 0.043(5) 0.050(5) 0.002(4) 0.010(3) 0.005(4)
C31 0.045(5) 0.050(5) 0.052(5) 0.002(4) -0.001(4) 0.011(4)
C32 0.035(5) 0.063(5) 0.082(6) 0.006(5) -0.012(4) 0.011(4)
C33 0.052(5) 0.058(5) 0.097(7) 0.015(5) 0.002(5) 0.009(4)
C34 0.062(6) 0.065(5) 0.086(7) 0.021(5) -0.013(5) 0.020(5)
C35 0.055(6) 0.052(5) 0.062(5) 0.004(4) -0.021(4) 0.009(4)
C36 0.079(8) 0.076(7) 0.230(12) 0.061(7) -0.049(8) -0.008(6)
C37 0.33(2) 0.057(7) 0.204(12) -0.021(8) -0.210(13) 0.013(11)
C38 0.35(3) 0.106(9) 0.207(14) 0.031(10) -0.004(17) 0.135(14)
C39 0.171(12) 0.157(12) 0.175(12) 0.006(9) -0.031(10) 0.110(11)
C40 0.067(6) 0.046(5) 0.064(6) 0.000(4) 0.002(4) 0.037(5)
C41 0.109(8) 0.065(6) 0.085(6) 0.021(5) 0.036(6) 0.039(6)
C42 0.038(4) 0.063(5) 0.048(5) 0.020(4) 0.012(4) 0.021(4)
C43 0.040(4) 0.076(5) 0.054(5) 0.027(4) 0.011(3) 0.025(4)
C44 0.040(4) 0.060(5) 0.038(4) 0.018(4) 0.007(3) 0.020(4)
C45 0.058(6) 0.084(6) 0.032(4) 0.014(4) -0.003(4) 0.030(5)
C47 0.033(5) 0.046(6) 0.054(5) 0.013(4) 0.007(4) 0.009(5)
C49 0.046(5) 0.062(6) 0.047(5) 0.007(4) 0.001(4) 0.013(5)
C50 0.052(6) 0.122(9) 0.084(7) 0.059(6) 0.014(5) 0.029(6)
C51 0.059(7) 0.143(11) 0.133(10) 0.083(8) -0.002(6) -0.022(7)
C52 0.165(12) 0.057(7) 0.123(9) 0.050(6) 0.028(9) 0.008(8)
C53 0.246(14) 0.100(10) 0.178(12) 0.087(8) 0.157(12) 0.127(11)
C54 0.123(9) 0.138(10) 0.140(10) 0.090(8) 0.082(8) 0.103(9)
C55 0.245(17) 0.088(9) 0.124(9) 0.055(7) 0.073(11) 0.020(10)
C56 0.36(2) 0.114(10) 0.133(9) 0.081(8) 0.053(15) 0.090(15)
C57 0.48(3) 0.133(12) 0.096(9) 0.041(8) 0.071(15) 0.021(18)
C58 0.28(2) 0.224(15) 0.091(8) 0.084(8) 0.050(11) 0.064(15)
C59 0.036(5) 0.072(6) 0.116(8) 0.054(5) 0.011(5) 0.005(4)
C60 0.062(6) 0.082(6) 0.079(6) 0.026(5) -0.017(5) 0.033(5)
C101 0.031(5) 0.032(5) 0.040(5) -0.002(4) 0.005(4) 0.015(4)
C102 0.034(5) 0.054(5) 0.040(5) 0.005(4) 0.010(4) 0.026(5)
C103 0.041(5) 0.042(5) 0.021(4) -0.011(4) 0.000(4) 0.017(5)
C104 0.037(4) 0.031(4) 0.036(4) 0.006(3) -0.012(3) 0.008(4)
C105 0.034(4) 0.046(4) 0.039(4) 0.011(3) -0.006(3) 0.021(4)
C106 0.046(5) 0.040(4) 0.036(4) 0.007(3) 0.000(3) 0.017(4)
C107 0.052(5) 0.056(5) 0.035(4) -0.002(4) -0.005(4) 0.021(4)
C109 0.048(5) 0.036(5) 0.045(5) 0.013(4) 0.007(4) 0.012(5)
C111 0.041(5) 0.056(5) 0.048(5) 0.019(4) 0.019(3) 0.019(4)
C112 0.047(5) 0.070(5) 0.048(5) 0.019(4) 0.004(4) 0.033(4)
C113 0.055(6) 0.095(6) 0.072(6) 0.032(5) 0.005(4) 0.041(5)
C114 0.071(7) 0.080(6) 0.092(7) 0.041(6) 0.021(5) 0.048(5)
C115 0.065(6) 0.061(6) 0.079(6) 0.022(5) 0.025(4) 0.015(5)
C116 0.055(5) 0.061(6) 0.069(6) 0.022(5) 0.014(4) 0.008(4)
C117 0.116(9) 0.160(9) 0.149(9) 0.119(8) 0.065(7) 0.095(8)
C118 0.149(11) 0.134(10) 0.120(9) 0.093(7) 0.038(8) 0.084(10)
C119 0.34(2) 0.182(14) 0.101(10) 0.063(9) 0.022(13) 0.119(16)
C120 0.89(6) 0.142(15) 0.093(10) 0.070(10) 0.016(19) 0.05(2)
C121 0.053(5) 0.048(5) 0.074(6) 0.011(4) -0.006(4) 0.026(5)
C122 0.049(5) 0.064(6) 0.055(5) 0.010(4) 0.019(4) 0.018(4)
C123 0.027(4) 0.049(5) 0.040(4) -0.006(4) -0.021(3) 0.004(4)
C124 0.012(4) 0.048(4) 0.059(5) 0.002(3) -0.001(3) 0.012(4)
C125 0.022(4) 0.056(5) 0.042(4) 0.004(4) -0.001(3) 0.013(4)
C126 0.037(5) 0.036(5) 0.053(4) 0.002(4) 0.009(4) 0.004(4)
C128 0.035(5) 0.044(6) 0.068(6) 0.002(5) -0.009(4) 0.002(5)
C130 0.033(4) 0.042(5) 0.032(4) 0.000(3) -0.002(3) 0.010(4)
C131 0.041(5) 0.052(5) 0.094(7) 0.006(5) 0.041(4) 0.013(5)
C132 0.053(6) 0.055(5) 0.153(9) 0.033(6) 0.053(6) 0.031(5)
C133 0.071(6) 0.053(5) 0.100(7) 0.033(5) 0.030(5) 0.025(5)
C134 0.036(5) 0.060(5) 0.103(7) 0.032(5) 0.031(4) 0.013(5)
C135 0.026(4) 0.049(5) 0.071(5) 0.022(4) 0.012(4) 0.008(4)
C136 0.078(8) 0.063(5) 0.180(9) 0.049(6) -0.002(7) 0.009(6)
C137 0.136(11) 0.054(6) 0.163(10) 0.026(6) -0.009(8) 0.045(8)
C138 0.137(12) 0.092(8) 0.181(11) 0.011(8) 0.001(10) 0.025(9)
C139 0.114(10) 0.175(13) 0.145(11) 0.012(9) 0.007(9) 0.013(10)
C140 0.052(5) 0.051(5) 0.076(6) -0.025(5) -0.018(4) 0.012(5)
C141 0.079(6) 0.064(6) 0.060(5) 0.019(4) 0.006(5) 0.021(6)
C142 0.059(5) 0.057(5) 0.035(4) 0.004(4) 0.019(4) 0.019(5)
C143 0.023(4) 0.068(6) 0.047(4) 0.016(4) 0.011(3) 0.003(4)
C144 0.038(4) 0.067(6) 0.032(4) 0.005(4) 0.006(3) 0.014(4)
C145 0.039(5) 0.074(7) 0.049(5) 0.014(4) 0.005(3) 0.017(5)
C147 0.043(5) 0.073(7) 0.036(5) 0.011(5) -0.002(4) 0.021(5)
C149 0.054(6) 0.069(6) 0.065(5) 0.025(5) 0.007(4) 0.032(5)
C150 0.105(9) 0.063(7) 0.086(7) 0.010(5) -0.021(5) 0.023(6)
C151 0.124(11) 0.060(7) 0.132(8) 0.028(6) -0.050(7) -0.014(7)
C152 0.050(6) 0.092(7) 0.149(9) 0.060(6) 0.008(6) 0.034(6)
C153 0.096(8) 0.082(7) 0.099(7) 0.044(5) 0.038(6) 0.047(6)
C154 0.072(6) 0.058(6) 0.065(6) 0.001(4) 0.009(5) 0.027(5)
C155 0.096(9) 0.143(10) 0.273(14) 0.147(11) 0.040(9) 0.043(8)
C156 0.075(9) 0.185(13) 0.240(15) 0.160(11) -0.029(9) -0.003(8)
C157 0.105(11) 0.169(14) 0.271(18) 0.157(12) -0.050(10) -0.008(9)
C158 0.076(9) 0.116(11) 0.35(2) 0.043(12) -0.035(10) 0.015(8)
C159 0.081(7) 0.047(5) 0.066(6) -0.008(5) 0.008(5) 0.000(5)
C160 0.036(5) 0.139(9) 0.082(7) -0.011(6) 0.021(4) 0.030(6)
N1 0.035(4) 0.041(4) 0.039(4) 0.012(3) -0.007(3) 0.014(3)
N2 0.032(4) 0.073(5) 0.038(4) 0.019(3) 0.007(3) 0.030(4)
N3 0.031(4) 0.069(5) 0.031(3) 0.018(3) 0.002(3) 0.021(4)
N8 0.043(4) 0.063(5) 0.049(4) 0.012(4) -0.015(3) 0.013(4)
N10 0.038(4) 0.046(4) 0.061(4) 0.019(4) 0.006(3) 0.009(4)
N27 0.020(4) 0.055(5) 0.082(5) -0.012(4) 0.003(3) 0.000(4)
N29 0.033(4) 0.066(5) 0.084(5) -0.011(4) -0.007(4) 0.025(4)
N46 0.034(4) 0.063(5) 0.068(5) 0.026(4) 0.021(3) 0.025(4)
N48 0.020(3) 0.071(5) 0.057(4) 0.026(4) 0.006(3) 0.020(4)
N101 0.035(4) 0.034(4) 0.031(3) 0.012(3) -0.003(3) 0.009(3)
N102 0.027(3) 0.047(4) 0.030(3) 0.009(3) -0.001(3) 0.018(3)
N103 0.030(3) 0.043(4) 0.023(3) 0.005(3) 0.004(3) 0.009(3)
N108 0.029(4) 0.047(4) 0.062(4) 0.022(4) 0.007(3) 0.014(4)
N110 0.025(4) 0.051(5) 0.084(5) 0.032(4) 0.017(3) 0.017(4)
N127 0.025(4) 0.043(4) 0.072(5) 0.000(4) -0.016(3) 0.009(4)
N129 0.019(4) 0.044(4) 0.091(5) 0.023(4) -0.002(3) 0.011(4)
N146 0.049(4) 0.042(4) 0.045(4) 0.001(3) 0.015(3) 0.013(4)
N148 0.056(5) 0.054(5) 0.058(4) 0.007(4) 0.013(4) 0.032(4)
O1 0.065(4) 0.074(4) 0.035(3) 0.019(3) 0.018(3) 0.031(3)
O1W 0.066(5) 0.112(6) 0.138(6) -0.026(5) -0.016(4) 0.018(5)
O2 0.047(3) 0.083(4) 0.062(4) 0.035(3) 0.017(3) 0.041(3)
O3 0.030(3) 0.081(4) 0.056(3) 0.019(3) 0.001(2) 0.025(3)
O9 0.049(3) 0.066(4) 0.042(3) 0.007(3) 0.006(3) 0.024(3)
O28 0.020(3) 0.054(4) 0.089(4) 0.015(3) -0.002(3) 0.010(3)
O47 0.024(3) 0.069(4) 0.076(4) 0.008(3) 0.000(3) 0.024(3)
O101 0.027(3) 0.067(4) 0.065(4) 0.027(3) 0.004(3) 0.006(3)
O102 0.041(3) 0.077(4) 0.036(3) 0.006(3) 0.003(2) 0.033(3)
O103 0.029(3) 0.067(4) 0.036(3) 0.001(3) -0.001(2) 0.007(3)
O109 0.019(3) 0.060(4) 0.082(4) 0.028(3) 0.003(3) 0.011(3)
O128 0.021(3) 0.053(4) 0.085(4) 0.017(3) 0.004(3) 0.011(3)
O147 0.045(3) 0.058(4) 0.046(3) 0.002(3) 0.008(3) 0.023(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_radius_bond
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.68
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.23
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.68
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.68
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O1 C1 N2 124.8(6)
O1 C1 N1 120.5(7)
N2 C1 N1 114.7(6)
O2 C2 N2 123.1(6)
O2 C2 N3 120.0(7)
N2 C2 N3 116.8(7)
O3 C3 N3 121.4(7)
O3 C3 N1 120.8(7)
N3 C3 N1 117.8(6)
N1 C4 C5 111.5(7)
N1 C4 C21 108.5(5)
C5 C4 C21 111.6(6)
N1 C4 H4 108.4
C5 C4 H4 108.4
C21 C4 H4 108.4
C6 C5 C4 113.9(5)
C6 C5 H5A 108.8
C4 C5 H5A 108.8
C6 C5 H5B 108.8
C4 C5 H5B 108.8
H5A C5 H5B 107.7
C22 C6 C7 110.6(6)
C22 C6 C5 113.9(7)
C7 C6 C5 108.9(5)
C22 C6 H6 107.8
C7 C6 H6 107.8
C5 C6 H6 107.8
N8 C7 C6 116.9(6)
N8 C7 H7A 108.1
C6 C7 H7A 108.1
N8 C7 H7B 108.1
C6 C7 H7B 108.1
H7A C7 H7B 107.3
O9 C9 N10 125.3(8)
O9 C9 N8 121.1(8)
N10 C9 N8 113.4(7)
C12 C11 N10 124.3(8)
C12 C11 C16 121.1(9)
N10 C11 C16 114.5(8)
C11 C12 C13 121.0(10)
C11 C12 H12 119.5
C13 C12 H12 119.5
C14 C13 C12 121.6(13)
C14 C13 H13 119.2
C12 C13 H13 119.2
C13 C14 C15 117.2(14)
C13 C14 C17 126.7(14)
C15 C14 C17 112.6(15)
C16 C15 C14 123.2(12)
C16 C15 H15 118.4
C14 C15 H15 118.4
C15 C16 C11 115.6(11)
C15 C16 H16 122.2
C11 C16 H16 122.2
C18 C17 C14 95(2)
C18 C17 H17A 112.8
C14 C17 H17A 112.8
C18 C17 H17B 112.8
C14 C17 H17B 112.8
H17A C17 H17B 110.2
C19 C18 C17 150(3)
C19 C18 H18A 99.1
C17 C18 H18A 99.1
C19 C18 H18B 99.1
C17 C18 H18B 99.1
H18A C18 H18B 104.0
C18 C19 C20 154(4)
C18 C19 H19A 98.0
C20 C19 H19A 98.0
C18 C19 H19B 98.0
C20 C19 H19B 98.0
H19A C19 H19B 103.7
C19 C20 H20A 109.5
C19 C20 H20B 109.5
H20A C20 H20B 109.5
C19 C20 H20C 109.5
H20A C20 H20C 109.5
H20B C20 H20C 109.5
C4 C21 H21A 109.5
C4 C21 H21B 109.5
H21A C21 H21B 109.5
C4 C21 H21C 109.5
H21A C21 H21C 109.5
H21B C21 H21C 109.5
C6 C22 H22A 109.5
C6 C22 H22B 109.5
H22A C22 H22B 109.5
C6 C22 H22C 109.5
H22A C22 H22C 109.5
H22B C22 H22C 109.5
C24 C23 N2 109.4(5)
C24 C23 C40 114.1(6)
N2 C23 C40 110.1(6)
C24 C23 H23 107.7
N2 C23 H23 107.7
C40 C23 H23 107.7
C23 C24 C25 115.9(6)
C23 C24 H24A 108.3
C25 C24 H24A 108.3
C23 C24 H24B 108.3
C25 C24 H24B 108.3
H24A C24 H24B 107.4
C26 C25 C41 112.2(7)
C26 C25 C24 111.5(6)
C41 C25 C24 109.6(6)
C26 C25 H25 107.8
C41 C25 H25 107.8
C24 C25 H25 107.8
N27 C26 C25 111.6(6)
N27 C26 H26A 109.3
C25 C26 H26A 109.3
N27 C26 H26B 109.3
C25 C26 H26B 109.3
H26A C26 H26B 108.0
O28 C28 N27 124.4(8)
O28 C28 N29 119.0(8)
N27 C28 N29 116.5(7)
C35 C30 C31 121.9(9)
C35 C30 N29 118.1(8)
C31 C30 N29 120.0(8)
C32 C31 C30 118.7(8)
C32 C31 H31 120.7
C30 C31 H31 120.7
C31 C32 C33 121.6(8)
C31 C32 H32 119.2
C33 C32 H32 119.2
C34 C33 C32 118.5(9)
C34 C33 C36 120.4(9)
C32 C33 C36 121.1(9)
C35 C34 C33 119.5(8)
C35 C34 H34 120.3
C33 C34 H34 120.3
C30 C35 C34 119.8(8)
C30 C35 H35 120.1
C34 C35 H35 120.1
C33 C36 C37 104.9(9)
C33 C36 H36A 110.8
C37 C36 H36A 110.8
C33 C36 H36B 110.8
C37 C36 H36B 110.8
H36A C36 H36B 108.8
C38 C37 C36 122.7(18)
C38 C37 H37A 106.7
C36 C37 H37A 106.7
C38 C37 H37B 106.7
C36 C37 H37B 106.7
H37A C37 H37B 106.6
C37 C38 C39 122.6(18)
C37 C38 H38A 106.7
C39 C38 H38A 106.7
C37 C38 H38B 106.7
C39 C38 H38B 106.7
H38A C38 H38B 106.6
C38 C39 H39A 109.5
C38 C39 H39B 109.5
H39A C39 H39B 109.5
C38 C39 H39C 109.5
H39A C39 H39C 109.5
H39B C39 H39C 109.5
C23 C40 H40A 109.5
C23 C40 H40B 109.5
H40A C40 H40B 109.5
C23 C40 H40C 109.5
H40A C40 H40C 109.5
H40B C40 H40C 109.5
C25 C41 H41A 109.5
C25 C41 H41B 109.5
H41A C41 H41B 109.5
C25 C41 H41C 109.5
H41A C41 H41C 109.5
H41B C41 H41C 109.5
N3 C42 C43 112.9(7)
N3 C42 C59 110.7(6)
C43 C42 C59 113.0(6)
N3 C42 H42 106.6
C43 C42 H42 106.6
C59 C42 H42 106.6
C42 C43 C44 115.4(5)
C42 C43 H43A 108.4
C44 C43 H43A 108.4
C42 C43 H43B 108.4
C44 C43 H43B 108.4
H43A C43 H43B 107.5
C60 C44 C43 112.1(7)
C60 C44 C45 108.5(6)
C43 C44 C45 113.1(5)
C60 C44 H44 107.6
C43 C44 H44 107.6
C45 C44 H44 107.6
N46 C45 C44 113.4(5)
N46 C45 H45A 108.9
C44 C45 H45A 108.9
N46 C45 H45B 108.9
C44 C45 H45B 108.9
H45A C45 H45B 107.7
O47 C47 N46 121.5(7)
O47 C47 N48 124.8(8)
N46 C47 N48 113.7(6)
C50 C49 C54 117.2(9)
C50 C49 N48 123.1(8)
C54 C49 N48 119.2(7)
C49 C50 C51 118.3(9)
C49 C50 H50 120.8
C51 C50 H50 120.8
C50 C51 C52 121.4(10)
C50 C51 H51 119.3
C52 C51 H51 119.3
C53 C52 C51 115.3(11)
C53 C52 C55 129.1(14)
C51 C52 C55 115.5(13)
C52 C53 C54 124.9(12)
C52 C53 H53 117.5
C54 C53 H53 117.5
C53 C54 C49 122.6(10)
C53 C54 H54 118.7
C49 C54 H54 118.7
C56 C55 C52 114.2(12)
C56 C55 H55A 108.7
C52 C55 H55A 108.7
C56 C55 H55B 108.7
C52 C55 H55B 108.7
H55A C55 H55B 107.6
C57 C56 C55 127.9(13)
C57 C56 H56A 105.3
C55 C56 H56A 105.3
C57 C56 H56B 105.3
C55 C56 H56B 105.3
H56A C56 H56B 106.0
C56 C57 C58 126.9(15)
C56 C57 H57A 105.6
C58 C57 H57A 105.6
C56 C57 H57B 105.6
C58 C57 H57B 105.6
H57A C57 H57B 106.1
C57 C58 H58A 109.5
C57 C58 H58B 109.5
H58A C58 H58B 109.5
C57 C58 H58C 109.5
H58A C58 H58C 109.5
H58B C58 H58C 109.5
C42 C59 H59A 109.5
C42 C59 H59B 109.5
H59A C59 H59B 109.5
C42 C59 H59C 109.5
H59A C59 H59C 109.5
H59B C59 H59C 109.5
C44 C60 H60A 109.5
C44 C60 H60B 109.5
H60A C60 H60B 109.5
C44 C60 H60C 109.5
H60A C60 H60C 109.5
H60B C60 H60C 109.5
O101 C101 N102 123.0(7)
O101 C101 N101 123.0(7)
N102 C101 N101 114.0(7)
O102 C102 N102 122.9(7)
O102 C102 N103 120.5(7)
N102 C102 N103 116.6(7)
O103 C103 N101 121.4(7)
O103 C103 N103 122.5(7)
N101 C103 N103 116.0(6)
N101 C104 C121 110.7(5)
N101 C104 C105 113.2(5)
C121 C104 C105 113.8(5)
N101 C104 H104 106.1
C121 C104 H104 106.1
C105 C104 H104 106.1
C104 C105 C106 115.9(5)
C104 C105 H10A 108.3
C106 C105 H10A 108.3
C104 C105 H10B 108.3
C106 C105 H10B 108.3
H10A C105 H10B 107.4
C122 C106 C105 111.5(6)
C122 C106 C107 112.1(5)
C105 C106 C107 111.0(5)
C122 C106 H106 107.3
C105 C106 H106 107.3
C107 C106 H106 107.3
N108 C107 C106 115.2(6)
N108 C107 H10C 108.5
C106 C107 H10C 108.5
N108 C107 H10D 108.5
C106 C107 H10D 108.5
H10C C107 H10D 107.5
O109 C109 N110 123.9(7)
O109 C109 N108 120.9(7)
N110 C109 N108 115.2(7)
C112 C111 C116 122.7(8)
C112 C111 N110 121.4(8)
C116 C111 N110 115.9(7)
C111 C112 C113 118.2(9)
C111 C112 H112 120.9
C113 C112 H112 120.9
C112 C113 C114 121.1(9)
C112 C113 H113 119.5
C114 C113 H113 119.5
C115 C114 C113 117.4(9)
C115 C114 C117 122.9(11)
C113 C114 C117 119.6(10)
C114 C115 C116 123.5(10)
C114 C115 H115 118.3
C116 C115 H115 118.3
C115 C116 C111 117.1(9)
C115 C116 H116 121.5
C111 C116 H116 121.5
C118 C117 C114 113.8(7)
C118 C117 H11A 108.8
C114 C117 H11A 108.8
C118 C117 H11B 108.8
C114 C117 H11B 108.8
H11A C117 H11B 107.7
C117 C118 C119 117.1(13)
C117 C118 H11C 108.0
C119 C118 H11C 108.0
C117 C118 H11D 108.0
C119 C118 H11D 108.0
H11C C118 H11D 107.3
C120 C119 C118 122.7(17)
C120 C119 H11E 106.6
C118 C119 H11E 106.6
C120 C119 H11F 106.6
C118 C119 H11F 106.6
H11E C119 H11F 106.6
C119 C120 H12A 109.5
C119 C120 H12B 109.5
H12A C120 H12B 109.5
C119 C120 H12C 109.5
H12A C120 H12C 109.5
H12B C120 H12C 109.5
C104 C121 H12D 109.5
C104 C121 H12E 109.5
H12D C121 H12E 109.5
C104 C121 H12F 109.5
H12D C121 H12F 109.5
H12E C121 H12F 109.5
C106 C122 H12G 109.5
C106 C122 H12H 109.5
H12G C122 H12H 109.5
C106 C122 H12I 109.5
H12G C122 H12I 109.5
H12H C122 H12I 109.5
C140 C123 N102 112.3(6)
C140 C123 C124 111.4(6)
N102 C123 C124 109.7(5)
C140 C123 H123 107.7
N102 C123 H123 107.7
C124 C123 H123 107.7
C125 C124 C123 114.0(6)
C125 C124 H12J 108.7
C123 C124 H12J 108.7
C125 C124 H12K 108.7
C123 C124 H12K 108.7
H12J C124 H12K 107.6
C141 C125 C124 116.1(6)
C141 C125 C126 110.1(6)
C124 C125 C126 111.3(6)
C141 C125 H125 106.2
C124 C125 H125 106.2
C126 C125 H125 106.2
N127 C126 C125 113.6(6)
N127 C126 H12L 108.8
C125 C126 H12L 108.8
N127 C126 H12M 108.8
C125 C126 H12M 108.8
H12L C126 H12M 107.7
O128 C128 N129 126.3(7)
O128 C128 N127 119.1(8)
N129 C128 N127 114.5(7)
C135 C130 C131 119.6(7)
C135 C130 N129 118.9(6)
C131 C130 N129 121.5(7)
C130 C131 C132 118.0(8)
C130 C131 H131 121.0
C132 C131 H131 121.0
C133 C132 C131 124.2(7)
C133 C132 H132 117.9
C131 C132 H132 117.9
C132 C133 C134 116.7(8)
C132 C133 C136 122.8(8)
C134 C133 C136 120.4(8)
C135 C134 C133 118.5(8)
C135 C134 H134 120.8
C133 C134 H134 120.8
C130 C135 C134 122.9(7)
C130 C135 H135 118.5
C134 C135 H135 118.5
C137 C136 C133 105.5(8)
C137 C136 H13A 110.6
C133 C136 H13A 110.6
C137 C136 H13B 110.6
C133 C136 H13B 110.6
H13A C136 H13B 108.8
C138 C137 C136 115.7(10)
C138 C137 H13C 108.4
C136 C137 H13C 108.4
C138 C137 H13D 108.4
C136 C137 H13D 108.4
H13C C137 H13D 107.4
C137 C138 C139 121.7(13)
C137 C138 H13E 106.9
C139 C138 H13E 106.9
C137 C138 H13F 106.9
C139 C138 H13F 106.9
H13E C138 H13F 106.7
C138 C139 H13G 109.5
C138 C139 H13H 109.5
H13G C139 H13H 109.5
C138 C139 H13I 109.5
H13G C139 H13I 109.5
H13H C139 H13I 109.5
C123 C140 H14A 109.5
C123 C140 H14B 109.5
H14A C140 H14B 109.5
C123 C140 H14C 109.5
H14A C140 H14C 109.5
H14B C140 H14C 109.5
C125 C141 H14D 109.5
C125 C141 H14E 109.5
H14D C141 H14E 109.5
C125 C141 H14F 109.5
H14D C141 H14F 109.5
H14E C141 H14F 109.5
N103 C142 C143 113.9(6)
N103 C142 C159 108.7(5)
C143 C142 C159 112.3(7)
N103 C142 H142 107.2
C143 C142 H142 107.2
C159 C142 H142 107.2
C144 C143 C142 112.8(6)
C144 C143 H14G 109.0
C142 C143 H14G 109.0
C144 C143 H14H 109.0
C142 C143 H14H 109.0
H14G C143 H14H 107.8
C145 C144 C143 118.1(7)
C145 C144 C160 111.8(6)
C143 C144 C160 108.6(6)
C145 C144 H144 105.8
C143 C144 H144 105.8
C160 C144 H144 105.8
N146 C145 C144 113.6(6)
N146 C145 H14I 108.9
C144 C145 H14I 108.9
N146 C145 H14J 108.9
C144 C145 H14J 108.9
H14I C145 H14J 107.7
O147 C147 N146 122.7(8)
O147 C147 N148 119.9(8)
N146 C147 N148 117.4(7)
C150 C149 C154 119.8(9)
C150 C149 N148 121.3(9)
C154 C149 N148 118.8(8)
C151 C150 C149 122.8(11)
C151 C150 H150 118.6
C149 C150 H150 118.6
C150 C151 C152 118.5(11)
C150 C151 H151 120.8
C152 C151 H151 120.8
C153 C152 C151 120.0(11)
C153 C152 C155 122.6(13)
C151 C152 C155 116.9(12)
C152 C153 C154 121.4(10)
C152 C153 H153 119.3
C154 C153 H153 119.3
C149 C154 C153 117.4(9)
C149 C154 H154 121.3
C153 C154 H154 121.3
C152 C155 C156 116.5(9)
C152 C155 H15A 108.2
C156 C155 H15A 108.2
C152 C155 H15B 108.2
C156 C155 H15B 108.2
H15A C155 H15B 107.3
C157 C156 C155 123.7(12)
C157 C156 H15C 106.4
C155 C156 H15C 106.4
C157 C156 H15D 106.4
C155 C156 H15D 106.4
H15C C156 H15D 106.5
C156 C157 C158 112.4(14)
C156 C157 H15E 109.1
C158 C157 H15E 109.1
C156 C157 H15F 109.1
C158 C157 H15F 109.1
H15E C157 H15F 107.9
C157 C158 H15G 109.5
C157 C158 H15H 109.5
H15G C158 H15H 109.5
C157 C158 H15I 109.5
H15G C158 H15I 109.5
H15H C158 H15I 109.5
C142 C159 H15J 109.5
C142 C159 H15K 109.5
H15J C159 H15K 109.5
C142 C159 H15L 109.5
H15J C159 H15L 109.5
H15K C159 H15L 109.5
C144 C160 H16A 109.5
C144 C160 H16B 109.5
H16A C160 H16B 109.5
C144 C160 H16C 109.5
H16A C160 H16C 109.5
H16B C160 H16C 109.5
C3 N1 C1 122.6(6)
C3 N1 C4 120.5(6)
C1 N1 C4 116.7(6)
C2 N2 C1 125.7(6)
C2 N2 C23 117.6(6)
C1 N2 C23 116.6(6)
C3 N3 C2 121.8(6)
C3 N3 C42 119.7(6)
C2 N3 C42 118.4(6)
C9 N8 C7 120.7(7)
C9 N8 H8 119.7
C7 N8 H8 119.7
C9 N10 C11 124.8(7)
C9 N10 H10 117.6
C11 N10 H10 117.6
C28 N27 C26 123.3(6)
C28 N27 H27 118.4
C26 N27 H27 118.4
C28 N29 C30 127.3(6)
C28 N29 H29 116.3
C30 N29 H29 116.3
C47 N46 C45 121.7(6)
C47 N46 H46 119.2
C45 N46 H46 119.2
C47 N48 C49 127.7(6)
C47 N48 H48 116.2
C49 N48 H48 116.2
C103 N101 C101 124.3(6)
C103 N101 C104 119.4(6)
C101 N101 C104 116.3(6)
C102 N102 C101 124.9(6)
C102 N102 C123 116.7(6)
C101 N102 C123 118.0(6)
C103 N103 C102 123.5(6)
C103 N103 C142 117.6(6)
C102 N103 C142 118.8(6)
C109 N108 C107 120.0(6)
C109 N108 H108 120.0
C107 N108 H108 120.0
C109 N110 C111 124.4(6)
C109 N110 H110 117.8
C111 N110 H110 117.8
C128 N127 C126 126.2(6)
C128 N127 H127 116.9
C126 N127 H127 116.9
C128 N129 C130 128.7(6)
C128 N129 H129 115.7
C130 N129 H129 115.7
C147 N146 C145 124.1(6)
C147 N146 H146 117.9
C145 N146 H146 117.9
C147 N148 C149 124.4(6)
C147 N148 H148 117.8
C149 N148 H148 117.8
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 O1 1.213(8)
C1 N2 1.363(8)
C1 N1 1.425(8)
C2 O2 1.210(8)
C2 N2 1.352(9)
C2 N3 1.406(8)
C3 O3 1.224(7)
C3 N3 1.374(8)
C3 N1 1.378(8)
C4 N1 1.505(8)
C4 C5 1.534(9)
C4 C21 1.572(8)
C4 H4 1.0000
C5 C6 1.511(8)
C5 H5A 0.9900
C5 H5B 0.9900
C6 C22 1.488(8)
C6 C7 1.503(9)
C6 H6 1.0000
C7 N8 1.456(8)
C7 H7A 0.9900
C7 H7B 0.9900
C9 O9 1.233(7)
C9 N10 1.334(9)
C9 N8 1.342(9)
C11 C12 1.373(11)
C11 N10 1.413(10)
C11 C16 1.426(11)
C12 C13 1.380(12)
C12 H12 0.9500
C13 C14 1.377(15)
C13 H13 0.9500
C14 C15 1.416(16)
C14 C17 1.72(2)
C15 C16 1.413(14)
C15 H15 0.9500
C16 H16 0.9500
C17 C18 1.178(17)
C17 H17A 0.9900
C17 H17B 0.9900
C18 C19 1.168(18)
C18 H18A 0.9900
C18 H18B 0.9900
C19 C20 1.19(2)
C19 H19A 0.9900
C19 H19B 0.9900
C20 H20A 0.9800
C20 H20B 0.9800
C20 H20C 0.9800
C21 H21A 0.9800
C21 H21B 0.9800
C21 H21C 0.9800
C22 H22A 0.9800
C22 H22B 0.9800
C22 H22C 0.9800
C23 C24 1.510(9)
C23 N2 1.517(7)
C23 C40 1.548(9)
C23 H23 1.0000
C24 C25 1.546(9)
C24 H24A 0.9900
C24 H24B 0.9900
C25 C26 1.487(9)
C25 C41 1.545(11)
C25 H25 1.0000
C26 N27 1.442(8)
C26 H26A 0.9900
C26 H26B 0.9900
C28 O28 1.265(8)
C28 N27 1.314(9)
C28 N29 1.371(9)
C30 C35 1.363(10)
C30 C31 1.380(9)
C30 N29 1.431(9)
C31 C32 1.361(10)
C31 H31 0.9500
C32 C33 1.403(11)
C32 H32 0.9500
C33 C34 1.402(10)
C33 C36 1.608(12)
C34 C35 1.391(11)
C34 H34 0.9500
C35 H35 0.9500
C36 C37 1.617(16)
C36 H36A 0.9900
C36 H36B 0.9900
C37 C38 1.180(15)
C37 H37A 0.9900
C37 H37B 0.9900
C38 C39 1.478(13)
C38 H38A 0.9900
C38 H38B 0.9900
C39 H39A 0.9800
C39 H39B 0.9800
C39 H39C 0.9800
C40 H40A 0.9800
C40 H40B 0.9800
C40 H40C 0.9800
C41 H41A 0.9800
C41 H41B 0.9800
C41 H41C 0.9800
C42 N3 1.456(8)
C42 C43 1.487(9)
C42 C59 1.524(9)
C42 H42 1.0000
C43 C44 1.537(9)
C43 H43A 0.9900
C43 H43B 0.9900
C44 C60 1.517(8)
C44 C45 1.544(8)
C44 H44 1.0000
C45 N46 1.489(8)
C45 H45A 0.9900
C45 H45B 0.9900
C47 O47 1.232(7)
C47 N46 1.333(9)
C47 N48 1.356(8)
C49 C50 1.351(9)
C49 C54 1.381(10)
C49 N48 1.393(9)
C50 C51 1.433(12)
C50 H50 0.9500
C51 C52 1.439(14)
C51 H51 0.9500
C52 C53 1.271(14)
C52 C55 1.484(13)
C53 C54 1.351(13)
C53 H53 0.9500
C54 H54 0.9500
C55 C56 1.434(14)
C55 H55A 0.9900
C55 H55B 0.9900
C56 C57 1.344(15)
C56 H56A 0.9900
C56 H56B 0.9900
C57 C58 1.459(14)
C57 H57A 0.9900
C57 H57B 0.9900
C58 H58A 0.9800
C58 H58B 0.9800
C58 H58C 0.9800
C59 H59A 0.9800
C59 H59B 0.9800
C59 H59C 0.9800
C60 H60A 0.9800
C60 H60B 0.9800
C60 H60C 0.9800
C101 O101 1.193(8)
C101 N102 1.396(8)
C101 N101 1.420(8)
C102 O102 1.220(7)
C102 N102 1.354(9)
C102 N103 1.391(8)
C103 O103 1.207(7)
C103 N101 1.370(9)
C103 N103 1.380(8)
C104 N101 1.475(7)
C104 C121 1.512(7)
C104 C105 1.517(8)
C104 H104 1.0000
C105 C106 1.550(7)
C105 H10A 0.9900
C105 H10B 0.9900
C106 C122 1.526(9)
C106 C107 1.561(9)
C106 H106 1.0000
C107 N108 1.421(9)
C107 H10C 0.9900
C107 H10D 0.9900
C109 O109 1.251(8)
C109 N110 1.332(9)
C109 N108 1.356(8)
C111 C112 1.367(9)
C111 C116 1.394(10)
C111 N110 1.438(9)
C112 C113 1.391(10)
C112 H112 0.9500
C113 C114 1.422(12)
C113 H113 0.9500
C114 C115 1.356(11)
C114 C117 1.531(11)
C115 C116 1.384(10)
C115 H115 0.9500
C116 H116 0.9500
C117 C118 1.459(11)
C117 H11A 0.9900
C117 H11B 0.9900
C118 C119 1.485(15)
C118 H11C 0.9900
C118 H11D 0.9900
C119 C120 1.229(15)
C119 H11E 0.9900
C119 H11F 0.9900
C120 H12A 0.9800
C120 H12B 0.9800
C120 H12C 0.9800
C121 H12D 0.9800
C121 H12E 0.9800
C121 H12F 0.9800
C122 H12G 0.9800
C122 H12H 0.9800
C122 H12I 0.9800
C123 C140 1.510(10)
C123 N102 1.513(7)
C123 C124 1.556(7)
C123 H123 1.0000
C124 C125 1.503(9)
C124 H12J 0.9900
C124 H12K 0.9900
C125 C141 1.493(9)
C125 C126 1.538(8)
C125 H125 1.0000
C126 N127 1.411(8)
C126 H12L 0.9900
C126 H12M 0.9900
C128 O128 1.245(8)
C128 N129 1.318(9)
C128 N127 1.377(9)
C130 C135 1.358(9)
C130 C131 1.367(8)
C130 N129 1.422(8)
C131 C132 1.399(10)
C131 H131 0.9500
C132 C133 1.373(11)
C132 H132 0.9500
C133 C134 1.407(9)
C133 C136 1.619(11)
C134 C135 1.402(10)
C134 H134 0.9500
C135 H135 0.9500
C136 C137 1.615(12)
C136 H13A 0.9900
C136 H13B 0.9900
C137 C138 1.400(12)
C137 H13C 0.9900
C137 H13D 0.9900
C138 C139 1.442(12)
C138 H13E 0.9900
C138 H13F 0.9900
C139 H13G 0.9800
C139 H13H 0.9800
C139 H13I 0.9800
C140 H14A 0.9800
C140 H14B 0.9800
C140 H14C 0.9800
C141 H14D 0.9800
C141 H14E 0.9800
C141 H14F 0.9800
C142 N103 1.504(9)
C142 C143 1.527(8)
C142 C159 1.529(9)
C142 H142 1.0000
C143 C144 1.489(8)
C143 H14G 0.9900
C143 H14H 0.9900
C144 C145 1.478(9)
C144 C160 1.536(9)
C144 H144 1.0000
C145 N146 1.472(9)
C145 H14I 0.9900
C145 H14J 0.9900
C147 O147 1.250(7)
C147 N146 1.328(9)
C147 N148 1.359(9)
C149 C150 1.371(12)
C149 C154 1.382(9)
C149 N148 1.425(10)
C150 C151 1.358(14)
C150 H150 0.9500
C151 C152 1.375(13)
C151 H151 0.9500
C152 C153 1.375(13)
C152 C155 1.473(13)
C153 C154 1.406(11)
C153 H153 0.9500
C154 H154 0.9500
C155 C156 1.529(13)
C155 H15A 0.9900
C155 H15B 0.9900
C156 C157 1.351(14)
C156 H15C 0.9900
C156 H15D 0.9900
C157 C158 1.532(14)
C157 H15E 0.9900
C157 H15F 0.9900
C158 H15G 0.9800
C158 H15H 0.9800
C158 H15I 0.9800
C159 H15J 0.9800
C159 H15K 0.9800
C159 H15L 0.9800
C160 H16A 0.9800
C160 H16B 0.9800
C160 H16C 0.9800
N8 H8 0.8800
N10 H10 0.8800
N27 H27 0.8800
N29 H29 0.8800
N46 H46 0.8800
N48 H48 0.8800
N108 H108 0.8800
N110 H110 0.8800
N127 H127 0.8800
N129 H129 0.8800
N146 H146 0.8800
N148 H148 0.8800
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
N1 C4 C5 C6 -58.4(8)
C21 C4 C5 C6 180.0(7)
C4 C5 C6 C22 -78.8(8)
C4 C5 C6 C7 157.3(6)
C22 C6 C7 N8 61.5(9)
C5 C6 C7 N8 -172.7(6)
N10 C11 C12 C13 -175.7(11)
C16 C11 C12 C13 0.1(16)
C11 C12 C13 C14 1(2)
C12 C13 C14 C15 1(3)
C12 C13 C14 C17 159.0(17)
C13 C14 C15 C16 -5(3)
C17 C14 C15 C16 -165.3(15)
C14 C15 C16 C11 5(2)
C12 C11 C16 C15 -2.9(16)
N10 C11 C16 C15 173.2(11)
C13 C14 C17 C18 82(3)
C15 C14 C17 C18 -120(3)
C14 C17 C18 C19 20(10)
C17 C18 C19 C20 79(13)
N2 C23 C24 C25 -48.6(9)
C40 C23 C24 C25 -172.4(6)
C23 C24 C25 C26 167.8(7)
C23 C24 C25 C41 -67.3(8)
C41 C25 C26 N27 63.9(8)
C24 C25 C26 N27 -172.7(6)
C35 C30 C31 C32 1.6(11)
N29 C30 C31 C32 -178.2(6)
C30 C31 C32 C33 0.2(11)
C31 C32 C33 C34 -0.7(12)
C31 C32 C33 C36 179.1(8)
C32 C33 C34 C35 -0.5(12)
C36 C33 C34 C35 179.7(8)
C31 C30 C35 C34 -2.7(12)
N29 C30 C35 C34 177.0(7)
C33 C34 C35 C30 2.2(12)
C34 C33 C36 C37 105.6(10)
C32 C33 C36 C37 -74.2(10)
C33 C36 C37 C38 -168.8(15)
C36 C37 C38 C39 -172.3(12)
N3 C42 C43 C44 -55.4(8)
C59 C42 C43 C44 178.1(6)
C42 C43 C44 C60 -68.0(8)
C42 C43 C44 C45 168.9(6)
C60 C44 C45 N46 168.5(6)
C43 C44 C45 N46 -66.4(8)
C54 C49 C50 C51 4.7(14)
N48 C49 C50 C51 177.6(8)
C49 C50 C51 C52 -1.8(16)
C50 C51 C52 C53 -2.4(19)
C50 C51 C52 C55 -179.1(11)
C51 C52 C53 C54 4(2)
C55 C52 C53 C54 179.9(13)
C52 C53 C54 C49 -1(2)
C50 C49 C54 C53 -3.8(17)
N48 C49 C54 C53 -176.9(11)
C53 C52 C55 C56 -85(2)
C51 C52 C55 C56 90.8(17)
C52 C55 C56 C57 -43(3)
C55 C56 C57 C58 -174.0(17)
N101 C104 C105 C106 -51.9(8)
C121 C104 C105 C106 -179.4(6)
C104 C105 C106 C122 -67.7(8)
C104 C105 C106 C107 166.6(6)
C122 C106 C107 N108 161.1(6)
C105 C106 C107 N108 -73.5(7)
C116 C111 C112 C113 -1.7(10)
N110 C111 C112 C113 178.9(6)
C111 C112 C113 C114 1.1(11)
C112 C113 C114 C115 0.6(12)
C112 C113 C114 C117 -179.6(7)
C113 C114 C115 C116 -1.7(12)
C117 C114 C115 C116 178.5(7)
C114 C115 C116 C111 1.1(12)
C112 C111 C116 C115 0.7(10)
N110 C111 C116 C115 -179.9(6)
C115 C114 C117 C118 -83.4(13)
C113 C114 C117 C118 96.8(12)
C114 C117 C118 C119 -61.4(15)
C117 C118 C119 C120 -156(2)
C140 C123 C124 C125 -175.8(6)
N102 C123 C124 C125 -50.8(8)
C123 C124 C125 C141 -65.5(7)
C123 C124 C125 C126 167.5(5)
C141 C125 C126 N127 61.7(8)
C124 C125 C126 N127 -168.0(6)
C135 C130 C131 C132 1.8(11)
N129 C130 C131 C132 -175.2(7)
C130 C131 C132 C133 0.8(15)
C131 C132 C133 C134 -3.4(15)
C131 C132 C133 C136 174.9(9)
C132 C133 C134 C135 3.4(13)
C136 C133 C134 C135 -175.0(8)
C131 C130 C135 C134 -1.7(11)
N129 C130 C135 C134 175.4(7)
C133 C134 C135 C130 -1.0(12)
C132 C133 C136 C137 -80.2(11)
C134 C133 C136 C137 98.1(10)
C133 C136 C137 C138 175.9(10)
C136 C137 C138 C139 -170.5(11)
N103 C142 C143 C144 -142.9(7)
C159 C142 C143 C144 93.0(8)
C142 C143 C144 C145 66.1(9)
C142 C143 C144 C160 -165.3(7)
C143 C144 C145 N146 61.5(8)
C160 C144 C145 N146 -65.5(9)
C154 C149 C150 C151 2.0(15)
N148 C149 C150 C151 -175.2(9)
C149 C150 C151 C152 -4.8(17)
C150 C151 C152 C153 4.8(16)
C150 C151 C152 C155 176.5(10)
C151 C152 C153 C154 -2.1(14)
C155 C152 C153 C154 -173.3(8)
C150 C149 C154 C153 0.9(12)
N148 C149 C154 C153 178.1(7)
C152 C153 C154 C149 -0.7(13)
C153 C152 C155 C156 94.8(14)
C151 C152 C155 C156 -76.6(16)
C152 C155 C156 C157 170.7(16)
C155 C156 C157 C158 -59(2)
O3 C3 N1 C1 -179.8(7)
N3 C3 N1 C1 -0.2(10)
O3 C3 N1 C4 3.4(11)
N3 C3 N1 C4 -177.0(6)
O1 C1 N1 C3 174.7(7)
N2 C1 N1 C3 -5.4(10)
O1 C1 N1 C4 -8.4(10)
N2 C1 N1 C4 171.5(6)
C5 C4 N1 C3 -61.2(8)
C21 C4 N1 C3 62.1(9)
C5 C4 N1 C1 121.8(7)
C21 C4 N1 C1 -114.8(7)
O2 C2 N2 C1 174.0(8)
N3 C2 N2 C1 -6.1(12)
O2 C2 N2 C23 -10.7(12)
N3 C2 N2 C23 169.2(6)
O1 C1 N2 C2 -171.3(8)
N1 C1 N2 C2 8.8(11)
O1 C1 N2 C23 13.3(11)
N1 C1 N2 C23 -166.6(6)
C24 C23 N2 C2 -56.7(9)
C40 C23 N2 C2 69.4(8)
C24 C23 N2 C1 119.0(7)
C40 C23 N2 C1 -114.8(7)
O3 C3 N3 C2 -177.2(7)
N1 C3 N3 C2 3.2(10)
O3 C3 N3 C42 -1.4(11)
N1 C3 N3 C42 179.0(7)
O2 C2 N3 C3 179.5(7)
N2 C2 N3 C3 -0.4(11)
O2 C2 N3 C42 3.6(11)
N2 C2 N3 C42 -176.2(7)
C43 C42 N3 C3 -62.7(8)
C59 C42 N3 C3 65.1(9)
C43 C42 N3 C2 113.3(7)
C59 C42 N3 C2 -118.9(7)
O9 C9 N8 C7 0.0(11)
N10 C9 N8 C7 177.0(6)
C6 C7 N8 C9 77.4(9)
O9 C9 N10 C11 -10.4(12)
N8 C9 N10 C11 172.7(7)
C12 C11 N10 C9 18.3(13)
C16 C11 N10 C9 -157.7(8)
O28 C28 N27 C26 -15.6(13)
N29 C28 N27 C26 159.4(7)
C25 C26 N27 C28 -106.9(8)
O28 C28 N29 C30 -2.6(12)
N27 C28 N29 C30 -177.9(7)
C35 C30 N29 C28 138.0(8)
C31 C30 N29 C28 -42.2(11)
O47 C47 N46 C45 1.6(11)
N48 C47 N46 C45 -178.9(6)
C44 C45 N46 C47 -86.8(9)
O47 C47 N48 C49 -6.6(12)
N46 C47 N48 C49 174.0(7)
C50 C49 N48 C47 22.3(13)
C54 C49 N48 C47 -165.0(8)
O103 C103 N101 C101 -178.3(6)
N103 C103 N101 C101 4.4(9)
O103 C103 N101 C104 -0.1(9)
N103 C103 N101 C104 -177.5(5)
O101 C101 N101 C103 -179.2(7)
N102 C101 N101 C103 2.9(8)
O101 C101 N101 C104 2.6(9)
N102 C101 N101 C104 -175.3(5)
C121 C104 N101 C103 69.7(7)
C105 C104 N101 C103 -59.5(7)
C121 C104 N101 C101 -112.0(6)
C105 C104 N101 C101 118.8(6)
O102 C102 N102 C101 -179.1(6)
N103 C102 N102 C101 1.9(9)
O102 C102 N102 C123 8.9(10)
N103 C102 N102 C123 -170.1(5)
O101 C101 N102 C102 175.9(7)
N101 C101 N102 C102 -6.3(9)
O101 C101 N102 C123 -12.2(9)
N101 C101 N102 C123 165.6(5)
C140 C123 N102 C102 -122.0(7)
C124 C123 N102 C102 113.5(7)
C140 C123 N102 C101 65.4(8)
C124 C123 N102 C101 -59.1(8)
O103 C103 N103 C102 173.3(6)
N101 C103 N103 C102 -9.4(9)
O103 C103 N103 C142 -3.3(9)
N101 C103 N103 C142 174.0(5)
O102 C102 N103 C103 -172.5(6)
N102 C102 N103 C103 6.5(9)
O102 C102 N103 C142 4.1(9)
N102 C102 N103 C142 -176.9(6)
C143 C142 N103 C103 -51.2(8)
C159 C142 N103 C103 74.8(8)
C143 C142 N103 C102 132.0(6)
C159 C142 N103 C102 -102.0(8)
O109 C109 N108 C107 8.2(11)
N110 C109 N108 C107 -170.4(6)
C106 C107 N108 C109 -81.1(8)
O109 C109 N110 C111 -1.1(12)
N108 C109 N110 C111 177.5(6)
C112 C111 N110 C109 42.0(10)
C116 C111 N110 C109 -137.4(7)
O128 C128 N127 C126 -21.0(12)
N129 C128 N127 C126 160.8(7)
C125 C126 N127 C128 -108.3(8)
O128 C128 N129 C130 4.1(14)
N127 C128 N129 C130 -177.9(6)
C135 C130 N129 C128 149.7(8)
C131 C130 N129 C128 -33.3(11)
O147 C147 N146 C145 3.4(11)
N148 C147 N146 C145 -177.5(6)
C144 C145 N146 C147 -87.6(8)
O147 C147 N148 C149 -1.9(11)
N146 C147 N148 C149 179.0(7)
C150 C149 N148 C147 -138.2(8)
C154 C149 N148 C147 44.6(11)
|
1100270.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-09 14:10:38 +0200 (Wed, 09 Mar 2016) $
#$Revision: 178048 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100270.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_1100270
loop_
_publ_author_name
'Demyanov, P.'
'Marsch, M.'
'Harms, K.'
'Boche, G.'
_publ_section_title
;
Crystal structure of (2PMDETA)-dilithium-1-(cyclononatetraenyl)-enolate,
C~29~H~56~Li~2~N~6~O
;
_journal_issue 1-4
_journal_name_full
;
Zeitschrift f\"ur Kristallographie - New Crystal Structures
;
_journal_page_first 423
_journal_page_last 424
_journal_paper_doi 10.1524/ncrs.2001.216.14.445
_journal_volume 216
_journal_year 2001
_chemical_formula_moiety 'C29 H56 Li2 N6 O1'
_chemical_formula_sum 'C29 H56 Li2 N6 O'
_chemical_name_systematic
(\m~2~-\h^3^,\h^2^-1-(Cyclononatetraenyl)ethenolato)-bis(bis(2-(dimethylamino)ethyl)methylamine)-di-lithium
_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
_cell_angle_beta 98.707(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.9363(4)
_cell_length_b 22.9584(15)
_cell_length_c 15.9613(8)
_cell_volume 3236.931
_diffrn_ambient_temperature 193
_exptl_crystal_colour 'light yellow.'
_exptl_crystal_density_diffrn 1.064
_exptl_crystal_description prism
_refine_ls_R_factor_gt 0.038
_refine_ls_wR_factor_gt 0.092
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_original_formula_sum 'C29 H56 Li2 N6 O1'
_cod_database_code 1100270
_cod_duplicate_entry 8101025
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,1/2+z
3 -x,-y,-z
4 -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
O1 O 1.34773(13) 0.11859(4) 0.84315(7)
C1 C 1.55486(18) 0.18604(6) 0.88575(10)
C2 C 1.5153(2) 0.21558(7) 0.80842(10)
C3 C 1.5390(2) 0.26828(7) 0.76783(12)
C4 C 1.6113(2) 0.32199(7) 0.78422(13)
C5 C 1.6933(2) 0.35242(8) 0.85060(15)
C6 C 1.7501(2) 0.34550(9) 0.93553(16)
C7 C 1.7582(2) 0.30362(9) 0.99878(14)
C8 C 1.7159(2) 0.24570(8) 1.01012(12)
C9 C 1.6381(2) 0.19967(7) 0.96549(11)
C10 C 1.4913(2) 0.12421(6) 0.88085(9)
C11 C 1.5767(3) 0.07827(7) 0.91229(12)
H1 H 1.452(2) 0.1910(7) 0.7693(11)
H2 H 1.491(2) 0.2675(7) 0.7091(12)
H3 H 1.598(2) 0.3440(8) 0.7312(12)
H4 H 1.717(3) 0.390(1) 0.8308(13)
H5 H 1.799(2) 0.3801(9) 0.9565(12)
H6 H 1.812(2) 0.3163(8) 1.0511(13)
H7 H 1.750(2) 0.2332(7) 1.0688(12)
H8 H 1.6406(18) 0.1678(7) 1.001(1)
H9 H 1.528(2) 0.0376(9) 0.9116(11)
H10 H 1.690(2) 0.0831(8) 0.9348(12)
Li1 Li 1.3362(3) 0.05127(11) 0.77433(17)
Li2 Li 1.2457(3) 0.18481(11) 0.88710(16)
N1 N 1.51262(17) 0.02851(6) 0.69892(9)
N2 N 1.18521(18) 0.02433(6) 0.64713(9)
N3 N 1.21680(18) -0.01818(6) 0.82554(9)
N4 N 1.04708(17) 0.20357(6) 0.79804(9)
N5 N 1.21898(16) 0.27922(5) 0.92280(8)
N6 N 1.20863(17) 0.16860(6) 1.01824(9)
C12 C 1.4430(2) -0.00870(8) 0.62871(12)
H11 H 1.43030 -0.04850 0.65060
H12 H 1.51210 -0.01130 0.58590
C13 C 1.2913(2) 0.01340(8) 0.58654(11)
H13 H 1.30630 0.05000 0.55610
H14 H 1.24600 -0.01560 0.54420
C14 C 1.1216(2) -0.03113(8) 0.67383(12)
H15 H 1.19640 -0.06270 0.67210
H16 H 1.02960 -0.04120 0.63370
C15 C 1.0822(2) -0.02667(8) 0.76192(12)
H17 H 1.01190 0.00640 0.76440
H18 H 1.02960 -0.06270 0.77520
C16 C 1.0628(2) 0.06241(8) 0.60694(12)
H19 H 0.98970 0.06870 0.64600
H20 H 1.01180 0.04400 0.55490
H21 H 1.10530 0.09990 0.59300
C17 C 1.6509(3) -0.00025(10) 0.74105(14)
H22 H 1.69860 0.02400 0.78810
H23 H 1.72130 -0.00570 0.70030
H24 H 1.62480 -0.03820 0.76280
C18 C 1.5546(3) 0.08555(8) 0.66831(14)
H25 H 1.60920 0.10790 0.71560
H26 H 1.46290 0.10670 0.64420
H27 H 1.61960 0.08020 0.62470
C19 C 1.3020(3) -0.07249(8) 0.84286(14)
H28 H 1.38810 -0.06580 0.88770
H29 H 1.33910 -0.08550 0.79130
H30 H 1.23590 -0.10240 0.86120
C20 C 1.1707(3) 0.00222(8) 0.90555(12)
H31 H 1.26060 0.00670 0.94860
H32 H 1.10210 -0.02630 0.92510
H33 H 1.11890 0.03980 0.89610
C21 C 0.9846(2) 0.25997(7) 0.82091(12)
H34 H 0.91980 0.25360 0.86520
H35 H 0.92050 0.27650 0.77050
C22 C 1.1085(2) 0.30297(7) 0.85328(12)
H36 H 1.16220 0.31440 0.80590
H37 H 1.06200 0.33840 0.87340
C23 C 1.1533(2) 0.27377(7) 1.00148(11)
H38 H 1.04420 0.26440 0.98750
H39 H 1.16290 0.31140 1.03220
C24 C 1.2320(2) 0.22672(7) 1.05759(11)
H40 H 1.34190 0.23520 1.06910
H41 H 1.19300 0.22670 1.11240
C25 C 1.3536(2) 0.31652(7) 0.93760(12)
H42 H 1.32480 0.35540 0.95500
H43 H 1.39810 0.31960 0.88530
H44 H 1.42780 0.29950 0.98240
C26 C 0.9247(2) 0.16017(8) 0.78569(13)
H45 H 0.87680 0.15800 0.83690
H46 H 0.96660 0.12200 0.77450
H47 H 0.84920 0.17160 0.73740
C27 C 1.1124(2) 0.20833(9) 0.71922(11)
H48 H 1.19090 0.23850 0.72570
H49 H 1.03270 0.21880 0.67250
H50 H 1.15720 0.17090 0.70690
C28 C 1.0542(2) 0.14772(8) 1.02081(12)
H51 H 1.03860 0.14310 1.07990
H52 H 1.03950 0.11010 0.99170
H53 H 0.98130 0.17600 0.99250
C29 C 1.3167(3) 0.12754(9) 1.06494(12)
H54 H 1.42020 0.14130 1.06370
H55 H 1.30360 0.08900 1.03840
H56 H 1.29840 0.12500 1.12380
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.79
H 0.23
Li 1.58
N 0.68
O 0.68
|
1100271.cif | #------------------------------------------------------------------------------
#$Date: 2016-06-27 14:47:52 +0300 (Mon, 27 Jun 2016) $
#$Revision: 183976 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/02/1100271.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_1100271
loop_
_publ_author_name
'Hassani, K.'
'Marsch, M.'
'Harms, K.'
'Boche, G.'
_publ_section_title
;
Crystal structure of 2-(1,3-dimethylbenzotriazolium) nickeltetrabromide,
(C~8~H~10~N~3~)~2~NiBr~4~
;
_journal_issue 1-4
_journal_name_full
;
Zeitschrift f\"ur Kristallographie - New Crystal Structures
;
_journal_page_first 425
_journal_page_last 426
_journal_paper_doi 10.1524/ncrs.2001.216.14.447
_journal_volume 216
_journal_year 2001
_chemical_formula_moiety '2(C8 H10 N3 1+),Br4 Ni1 2-'
_chemical_formula_sum 'C16 H20 Br4 N6 Ni'
_chemical_name_systematic
;
bis(1,3-Dimethylbenzotriazolium) tetrabromo-nickel
;
_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
_cell_angle_beta 103.989(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 13.3352(6)
_cell_length_b 10.2840(7)
_cell_length_c 16.6530(7)
_cell_volume 2216.047
_diffrn_ambient_temperature 193
_exptl_crystal_colour blue.
_exptl_crystal_density_diffrn 2.022
_exptl_crystal_description prism
_refine_ls_R_factor_gt 2.99
_refine_ls_wR_factor_gt 2.99
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_original_formula_sum 'C16 H20 Br4 N6 Ni1'
_cod_database_code 1100271
_cod_duplicate_entry 8101026
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,1/2+z
4 1/2+x,1/2-y,1/2+z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 -x,y,-1/2-z
8 -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
Ni1 Ni 0.50000 0.32542(6) 0.75000
Br1 Br 0.36039(3) 0.18966(4) 0.67912(2)
Br2 Br 0.56828(3) 0.46063(4) 0.65959(3)
N1 N 1.1149(3) 0.3356(3) 0.87876(17)
N2 N 1.0224(3) 0.2885(3) 0.87612(17)
N3 N 1.0082(2) 0.3011(3) 0.95179(17)
C1 C 1.0922(3) 0.3583(3) 1.0047(2)
C2 C 1.1627(3) 0.3807(3) 0.95642(19)
C3 C 1.2592(3) 0.4372(3) 0.9894(2)
C4 C 1.2798(3) 0.4682(4) 1.0715(2)
C5 C 1.2077(3) 0.4447(4) 1.1205(2)
C6 C 1.1134(3) 0.3902(3) 1.0891(2)
C7 C 0.9133(3) 0.2528(4) 0.9703(3)
C8 C 1.1534(4) 0.3347(4) 0.8039(2)
H1 H 1.311(4) 0.447(4) 0.954(3)
H2 H 1.338(4) 0.499(4) 1.100(3)
H3 H 1.224(4) 0.467(4) 1.180(3)
H4 H 1.066(3) 0.369(3) 1.120(2)
H5 H 0.859(5) 0.250(5) 0.924(4)
H6 H 0.885(4) 0.322(5) 0.999(3)
H7 H 0.929(6) 0.178(6) 1.005(4)
H8 H 1.135(4) 0.257(5) 0.780(3)
H9 H 1.228(6) 0.335(5) 0.817(4)
H10 H 1.119(5) 0.407(6) 0.774(3)
Br1F* Br 0.63961(3) 0.18966(4) 0.82088(2)
Br2F* Br 0.43172(3) 0.46063(4) 0.84041(3)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Br 1.21
N 0.68
Ni 1.50
|
1100272.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100272.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_1100272
loop_
_publ_author_name
'Bosold, F.'
'Marsch, M.'
'Harms, K.'
'Boche, G.'
_publ_section_title
;
Crystal structure of
(3THF)-N-lithiium-N-(2',4',6'-tris-t-butyl-phenyl)-E'pentene(1)-amide,
C~35~H~62~LiNO~3~
;
_journal_issue 1-4
_journal_name_full
;
Zeitschrift f\"ur Kristallographie - New Crystal Structures
;
_journal_page_first 427
_journal_page_last 428
_journal_paper_doi 10.1524/ncrs.2001.216.14.449
_journal_volume 216
_journal_year 2001
_chemical_formula_moiety 'C35 H62 Li1 N1 O3'
_chemical_formula_sum 'C35 H62 Li N O3'
_chemical_name_systematic
;
(N-(2',4',6'-tris-t-butylphenyl)-E-pent-1-enamide)-tris(tetrahydrofuran)-lithium
;
_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 95.112(8)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.1764(6)
_cell_length_b 13.1644(10)
_cell_length_c 30.036(3)
_cell_volume 3613.971
_diffrn_ambient_temperature 213
_exptl_crystal_colour colorless.
_exptl_crystal_density_diffrn 1.014
_exptl_crystal_description prism
_refine_ls_R_factor_gt 7.85
_refine_ls_wR_factor_gt 7.85
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_original_formula_sum 'C35 H62 Li1 N1 O3'
_cod_database_code 1100272
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 0.6192(2) 0.69634(17) 0.35521(7)
C1 C 0.6744(3) 0.7228(2) 0.39921(9)
C2 C 0.6854(3) 0.8270(2) 0.41197(9)
C3 C 0.7217(3) 0.8509(2) 0.45694(9)
H1 H 0.72490 0.91980 0.46520
C4 C 0.7528(3) 0.7798(2) 0.48975(10)
C5 C 0.7471(3) 0.6786(2) 0.47605(9)
H2 H 0.77080 0.62850 0.49780
C6 C 0.7091(3) 0.6471(2) 0.43268(9)
C7 C 0.6593(3) 0.9163(2) 0.37906(10)
C8 C 0.7026(5) 1.0195(3) 0.40026(14)
H3 H 0.68700 1.07260 0.37790
H4 H 0.80500 1.01810 0.41150
H5 H 0.64310 1.03300 0.42470
C9 C 0.7498(4) 0.9047(3) 0.33888(12)
H6 H 0.71780 0.84480 0.32190
H7 H 0.85250 0.89780 0.34930
H8 H 0.73660 0.96430 0.31990
C10 C 0.4972(4) 0.9236(3) 0.36254(13)
H9 H 0.48260 0.97920 0.34140
H10 H 0.44030 0.93590 0.38770
H11 H 0.46570 0.86050 0.34800
C11 C 0.7881(4) 0.8089(3) 0.53871(11)
C12? C 0.6516(15) 0.8567(19) 0.5543(5)
H12? H 0.62480 0.91570 0.53600
H13? H 0.67020 0.87720 0.58530
H14? H 0.57230 0.80770 0.55150
C13? C 0.9130(17) 0.8859(15) 0.5398(4)
H15? H 0.99330 0.85750 0.52500
H16? H 0.94630 0.90150 0.57060
H17? H 0.87870 0.94760 0.52460
C14? C 0.830(4) 0.7160(13) 0.5664(5)
H18? H 0.74480 0.67270 0.56770
H19? H 0.86570 0.73660 0.59640
H20? H 0.90590 0.67890 0.55290
C15 C 0.6644(9) 0.7711(9) 0.5659(2)
H21 H 0.68410 0.79200 0.59680
H22 H 0.65920 0.69760 0.56440
H23 H 0.57210 0.79990 0.55370
C16 C 0.7971(18) 0.9243(5) 0.5464(2)
H24 H 0.88400 0.95080 0.53430
H25 H 0.80180 0.93840 0.57820
H26 H 0.71100 0.95660 0.53150
C17 C 0.9304(10) 0.7610(11) 0.5585(3)
H27 H 0.92120 0.68760 0.55770
H28 H 0.95100 0.78330 0.58920
H29 H 1.00970 0.78160 0.54120
C18 C 0.7056(3) 0.5303(2) 0.42406(10)
C19 C 0.7081(5) 0.4695(3) 0.46794(13)
H30 H 0.62980 0.49280 0.48510
H31 H 0.80140 0.47940 0.48520
H32 H 0.69460 0.39790 0.46120
C20 C 0.8420(4) 0.4967(3) 0.40164(14)
H33 H 0.83990 0.52650 0.37210
H34 H 0.84300 0.42320 0.39920
H35 H 0.92930 0.51910 0.41950
C21 C 0.5696(4) 0.4953(3) 0.39545(14)
H36 H 0.48320 0.52350 0.40730
H37 H 0.56420 0.42180 0.39590
H38 H 0.57450 0.51840 0.36500
C22 C 0.7143(3) 0.6607(2) 0.32742(10)
H39 H 0.829(4) 0.675(3) 0.3383(12)
C23 C 0.6887(4) 0.6160(3) 0.28723(11)
H40 H 0.588(4) 0.606(3) 0.2730(13)
C24 C 0.8023(4) 0.5759(3) 0.25933(11)
H41 H 0.89870 0.59300 0.27410
H42 H 0.79470 0.50160 0.25880
C25 C 0.7962(5) 0.6126(3) 0.21246(12)
H43 H 0.69540 0.60590 0.19900
H44 H 0.82080 0.68500 0.21290
C26 C 0.8944(5) 0.5592(4) 0.18351(13)
H45 H 0.86640 0.48820 0.18090
H46 H 0.99460 0.56420 0.19660
H47 H 0.88630 0.59020 0.15410
O1 O 0.2828(2) 0.72184(16) 0.38894(7)
C27 C 0.3202(4) 0.7149(3) 0.43558(11)
H48 H 0.42090 0.73820 0.44290
H49 H 0.31320 0.64420 0.44540
C28 C 0.2203(6) 0.7775(5) 0.45792(15)
H50 H 0.26830 0.84050 0.46860
H51 H 0.18590 0.74140 0.48350
C29 C 0.0972(5) 0.7997(5) 0.42452(16)
H52 H 0.01160 0.75890 0.43030
H53 H 0.07060 0.87170 0.42560
C30 C 0.1463(4) 0.7744(3) 0.38136(13)
H54 H 0.07390 0.73110 0.36460
H55 H 0.15890 0.83640 0.36400
O2 O 0.3308(2) 0.75264(16) 0.28161(7)
C31 C 0.1899(4) 0.7472(3) 0.25676(13)
H56 H 0.12960 0.80560 0.26360
H57 H 0.13890 0.68480 0.26410
C32 C 0.2184(5) 0.7479(4) 0.20899(14)
H58 H 0.20090 0.68050 0.19580
H59 H 0.15410 0.79680 0.19230
C33 C 0.3715(5) 0.7770(4) 0.20750(14)
H60 H 0.37980 0.83490 0.18730
H61 H 0.42830 0.72020 0.19700
C34 C 0.4252(4) 0.8049(3) 0.25378(12)
H62 H 0.52690 0.78320 0.26050
H63 H 0.41940 0.87850 0.25820
O3 O 0.2870(2) 0.55265(15) 0.32231(7)
C35 C 0.3135(4) 0.4893(3) 0.28553(13)
H64 H 0.40830 0.45510 0.29110
H65 H 0.31420 0.52970 0.25820
C36 C 0.1933(5) 0.4135(3) 0.28095(16)
H66 H 0.11310 0.43670 0.25960
H67 H 0.22860 0.34770 0.27110
C37 C 0.1466(7) 0.4068(4) 0.32595(15)
H68 H 0.19600 0.35010 0.34220
H69 H 0.04070 0.39580 0.32470
C38 C 0.1859(4) 0.5029(3) 0.34821(13)
H70 H 0.09860 0.54500 0.35010
H71 H 0.23050 0.49050 0.37860
Li1 Li 0.4020(5) 0.6813(4) 0.33966(16)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 0.98
N 0.68
O 0.68
|
1100273.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100273.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_1100273
loop_
_publ_author_name
'Uhl, W.'
'Prott, M.'
'Geiseler, G.'
'Harms, K.'
_publ_section_title
;
Gallium-Gallium Single Bonds Terminally Coordinated by Tropolonato Ligands
;
_journal_issue 2
_journal_name_full 'Zeitschrift f\"ur Naturforschung B'
_journal_page_first 141
_journal_page_last 144
_journal_paper_doi 10.1515/znb-2002-0202
_journal_volume 57
_journal_year 2002
_chemical_formula_moiety 'C21 H29 Ga1 O4 Si2'
_chemical_formula_sum 'C21 H29 Ga O4 Si2'
_chemical_name_systematic
;
bis(Tropolonato-O,O')-(bis(trimethylsilyl)methyl)-gallium(iii)
;
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 88.11(1)
_cell_angle_beta 73.33(1)
_cell_angle_gamma 66.56(1)
_cell_formula_units_Z 2
_cell_length_a 9.610(2)
_cell_length_b 10.605(2)
_cell_length_c 13.459(3)
_cell_volume 1200.431
_diffrn_ambient_temperature 193
_exptl_crystal_density_diffrn 1.304
_refine_ls_R_factor_gt 8.37
_refine_ls_wR_factor_gt 8.37
_cod_original_formula_sum 'C21 H29 Ga1 O4 Si2'
_cod_database_code 1100273
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ga1 Ga 0.19885(11) 0.83104(9) 0.71088(7)
C1 C 0.1099(10) 0.8125(8) 0.8586(6)
H1 H 0.07640 0.90300 0.89160
Si1 Si 0.2624(3) 0.7002(3) 0.92016(19)
C2 C 0.4243(13) 0.7619(13) 0.8993(9)
H2 H 0.48490 0.74470 0.82700
H3 H 0.49270 0.71370 0.94040
H4 H 0.37880 0.85920 0.91970
C3 C 0.1761(14) 0.7101(13) 1.0664(7)
H5 H 0.10240 0.80320 1.09230
H6 H 0.26010 0.68260 1.09810
H7 H 0.12180 0.64970 1.08300
C4 C 0.3513(16) 0.5179(11) 0.8673(10)
H8 H 0.27410 0.47890 0.89050
H9 H 0.44150 0.46740 0.89130
H10 H 0.38470 0.51230 0.79260
Si2 Si -0.0819(3) 0.7910(3) 0.8815(2)
C5 C -0.2249(14) 0.9413(16) 0.8352(10)
H11 H -0.22520 1.02540 0.85980
H12 H -0.32960 0.94290 0.86160
H13 H -0.19330 0.93280 0.76050
C6 C -0.0538(16) 0.6323(15) 0.8093(11)
H14 H 0.02210 0.61900 0.74190
H15 H -0.15340 0.64160 0.80120
H16 H -0.01570 0.55420 0.84740
C7 C -0.1850(14) 0.7920(16) 1.0232(9)
H17 H -0.13020 0.70570 1.04790
H18 H -0.29260 0.80480 1.03200
H19 H -0.18480 0.86610 1.06230
O1 O 0.2841(7) 0.6399(6) 0.6393(4)
O2 O 0.0873(7) 0.8700(5) 0.6076(4)
C8 C 0.2481(9) 0.6372(8) 0.5551(6)
C9 C 0.315(1) 0.5149(8) 0.4898(7)
H20 H 0.38320 0.43650 0.51580
C10 C 0.3009(11) 0.4866(9) 0.3956(8)
H21 H 0.36110 0.39260 0.36620
C11 C 0.0781(9) 0.7968(8) 0.4491(6)
H22 H 0.00210 0.88960 0.45100
C12 C 0.1139(11) 0.7148(9) 0.3618(7)
H23 H 0.06480 0.75970 0.31010
C13 C 0.2133(12) 0.5728(10) 0.3365(7)
H24 H 0.22050 0.53220 0.27150
C14 C 0.1332(9) 0.7691(8) 0.5368(6)
O3 O 0.1511(6) 1.0365(6) 0.7215(4)
O4 O 0.4106(7) 0.8242(6) 0.6501(4)
C15 C 0.2753(8) 1.0635(7) 0.6951(5)
C16 C 0.256(1) 1.2012(9) 0.7015(7)
H25 H 0.14770 1.26770 0.72310
C17 C 0.3696(12) 1.2568(10) 0.6814(7)
H26 H 0.32820 1.35470 0.69830
C18 C 0.5320(12) 1.1922(11) 0.6410(8)
H27 H 0.58930 1.25000 0.63320
C19 C 0.6213(11) 1.0546(11) 0.6105(8)
H28 H 0.73330 1.03000 0.58140
C20 C 0.5756(11) 0.9434(10) 0.6149(8)
H29 H 0.66060 0.85460 0.58890
C21 C 0.4253(10) 0.9444(8) 0.6514(6)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Ga 1.22
O 0.68
Si 1.20
|
1100274.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100274.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_1100274
loop_
_publ_author_name
'Uhl, W.'
'Prott, M.'
'Geiseler, G.'
'Harms, K.'
_publ_section_title
;
Gallium-Gallium Single Bonds Terminally Coordinated by Tropolonato Ligands
;
_journal_issue 2
_journal_name_full 'Zeitschrift f\"ur Naturforschung B'
_journal_page_first 141
_journal_page_last 144
_journal_paper_doi 10.1515/znb-2002-0202
_journal_volume 57
_journal_year 2002
_chemical_formula_moiety 'C28 H48 Ga2 O4 Si4'
_chemical_formula_sum 'C28 H48 Ga2 O4 Si4'
_chemical_melting_point 396.15
_chemical_name_systematic
;
1,2-bis(bis(Trimethylsilyl)methyl)-1,2-bis(tropolonato)-di-gallium
;
_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 111.47(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 10.242(4)
_cell_length_b 13.280(1)
_cell_length_c 13.844(4)
_cell_volume 1752.314
_diffrn_ambient_temperature 293
_exptl_crystal_colour yellow
_exptl_crystal_density_diffrn 1.328
_exptl_crystal_preparation pentane
_refine_ls_R_factor_gt 5.74
_refine_ls_wR_factor_gt 5.74
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 1100274
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
Ga1 Ga 0.61765(6) 0.46476(4) 0.04266(4)
C1 C 0.8053(6) 0.5324(4) 0.1059(4)
H1 H 0.87270 0.48260 0.10500
Si1 Si 0.82732(16) 0.63716(11) 0.02559(11)
C2 C 0.7374(7) 0.7544(4) 0.0451(4)
H2 H 0.64170 0.73920 0.03500
H3 H 0.73990 0.80470 -0.00400
H4 H 0.78470 0.77920 0.11430
C3 C 0.7501(7) 0.6052(5) -0.1154(4)
H5 H 0.79660 0.54710 -0.12870
H6 H 0.76200 0.66110 -0.15550
H7 H 0.65190 0.59110 -0.13460
C4 C 1.0161(6) 0.6650(5) 0.0572(5)
H8 H 1.05820 0.68450 0.12870
H9 H 1.02530 0.71880 0.01380
H10 H 1.06230 0.60600 0.04530
Si2 Si 0.84125(16) 0.55693(11) 0.24554(11)
C5 C 0.9716(7) 0.6608(5) 0.3035(5)
H11 H 1.05710 0.64640 0.29270
H12 H 0.99050 0.66530 0.37660
H13 H 0.93370 0.72350 0.27080
C6 C 0.9144(7) 0.4423(5) 0.3238(5)
H14 H 0.85010 0.38730 0.29840
H15 H 0.92840 0.45500 0.39520
H16 H 1.00250 0.42550 0.31820
C7 C 0.6747(7) 0.5938(5) 0.2633(4)
H17 H 0.62620 0.64330 0.21230
H18 H 0.69650 0.62140 0.33150
H19 H 0.61620 0.53550 0.25520
O1 O 0.6439(4) 0.3470(3) -0.0335(3)
O2 O 0.6116(4) 0.3601(2) 0.1408(3)
C8 C 0.6499(5) 0.2623(4) 0.0142(4)
C9 C 0.6726(6) 0.1732(4) -0.0308(4)
H20 H 0.68450 0.18220 -0.09590
C10 C 0.6809(7) 0.0745(5) 0.0018(5)
H21 H 0.70030 0.02620 -0.04270
C11 C 0.6654(7) 0.0353(4) 0.0884(6)
H22 H 0.67250 -0.03650 0.09590
C12 C 0.6407(6) 0.0874(4) 0.1660(5)
H23 H 0.63110 0.04620 0.22000
C13 C 0.6277(6) 0.1890(4) 0.1780(5)
H24 H 0.61450 0.20760 0.24080
C14 C 0.6305(5) 0.2699(4) 0.1142(4)
Ga1B* Ga 0.38235(6) 0.53524(4) -0.04266(4)
C1B* C 0.1947(6) 0.4676(4) -0.1059(4)
H1B* H 0.12730 0.51740 -0.10500
Si1B* Si 0.17268(16) 0.36284(11) -0.02559(11)
C2B* C 0.2626(7) 0.2456(4) -0.0451(4)
H2B* H 0.35830 0.26080 -0.03500
H3B* H 0.26010 0.19530 0.00400
H4B* H 0.21530 0.22080 -0.11430
C3B* C 0.2499(7) 0.3948(5) 0.1154(4)
H5B* H 0.20340 0.45290 0.12870
H6B* H 0.23800 0.33890 0.15550
H7B* H 0.34810 0.40890 0.13460
C4B* C -0.0161(6) 0.3350(5) -0.0572(5)
H8B* H -0.05820 0.31550 -0.12870
H9B* H -0.02530 0.28120 -0.01380
H10B* H -0.06230 0.39400 -0.04530
Si2B* Si 0.15875(16) 0.44307(11) -0.24554(11)
C5B* C 0.0284(7) 0.3392(5) -0.3035(5)
H11B* H -0.05710 0.35360 -0.29270
H12B* H 0.00950 0.33470 -0.37660
H13B* H 0.06630 0.27650 -0.27080
C6B* C 0.0856(7) 0.5577(5) -0.3238(5)
H14B* H 0.14990 0.61270 -0.29840
H15B* H 0.07160 0.54500 -0.39520
H16B* H -0.00250 0.57450 -0.31820
C7B* C 0.3253(7) 0.4062(5) -0.2633(4)
H17B* H 0.37380 0.35670 -0.21230
H18B* H 0.30350 0.37860 -0.33150
H19B* H 0.38380 0.46450 -0.25520
O1B* O 0.3561(4) 0.6530(3) 0.0335(3)
C8B* C 0.3501(5) 0.7377(4) -0.0142(4)
C9B* C 0.3274(6) 0.8268(4) 0.0308(4)
H20B* H 0.31550 0.81780 0.09590
C10B* C 0.3191(7) 0.9255(5) -0.0018(5)
H21B* H 0.29970 0.97380 0.04270
C11B* C 0.3346(7) 0.9647(4) -0.0884(6)
H22B* H 0.32750 1.03650 -0.09590
C12B* C 0.3593(6) 0.9126(4) -0.1660(5)
H23B* H 0.36890 0.95380 -0.22000
C13B* C 0.3723(6) 0.8110(4) -0.1780(5)
H24B* H 0.38550 0.79240 -0.24080
C14B* C 0.3695(5) 0.7301(4) -0.1142(4)
O2B* O 0.3884(4) 0.6399(2) -0.1408(3)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Ga 1.22
O 0.68
Si 1.20
|
1100275.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 04:18:04 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176874 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100275.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_1100275
loop_
_publ_author_name
'Tietze, Lutz-F.'
'Gl\"usenkamp, Karl-Heinz'
'Harms, Klaus'
'Remberg, Gert'
'Sheldrick, George M.'
_publ_section_title
;
Diels-alder reactions of malondialdehyde derivatives with reversed
electron demand; an easy approach to structurally unique carbohydrates
and compounds of the thromboxane type
;
_journal_coden_ASTM TELEAY
_journal_issue 11
_journal_name_full 'Tetrahedron Letters'
_journal_page_first 1147
_journal_page_last 1150
_journal_paper_doi 10.1016/S0040-4039(00)87045-8
_journal_volume 23
_journal_year 1982
_chemical_formula_sum 'C10 H14 O4'
_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
_cell_angle_beta 104.36(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.799(5)
_cell_length_b 5.977(5)
_cell_length_c 13.083(6)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 1100275
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -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
O1 O 0.77950 0.24740 1.07150
C2 C 0.87240 0.35520 1.09360
H2 H 0.93410 0.27610 1.13240
C3 C 0.88520 0.56900 1.06490
C4 C 0.79790 0.70210 0.99790
H4 H 0.78120 0.81800 1.04190
C41 C 0.70200 0.55200 0.95310
H41 H 0.64800 0.66480 0.93380
C5 C 0.70510 0.40800 0.85780
H5 H 0.68640 0.49450 0.79400
H5' H 0.77460 0.34450 0.86550
C6 C 0.62270 0.22380 0.85720
H6 H 0.64970 0.08180 0.84160
H6' H 0.55810 0.25690 0.80520
C7 C 0.60190 0.21940 0.96760
H7 H 0.61210 0.07150 0.99690
H7' H 0.53080 0.26860 0.96500
C71 C 0.68290 0.37980 1.03210
C8 C 0.98930 0.66630 1.10720
H8 H 1.04540 0.56950 1.14380
O9 O 1.01010 0.86340 1.09910
O10 O 0.82860 0.79810 0.90950
O11 O 0.65740 0.48850 1.11690
C12 C 0.63420 0.34340 1.19530
H12 H 0.61630 0.44070 1.24670
H12' H 0.69750 0.26120 1.22740
H121 H 0.57680 0.24080 1.16930
H13 H 0.87780 0.89230 0.93630
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
|
1100276.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-24 17:51:15 +0200 (Wed, 24 Feb 2016) $
#$Revision: 176872 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100276.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_1100276
loop_
_publ_author_name
'Harms, K.'
'Jones, P. G.'
'Sheldrick, G. M.'
_publ_section_title
;
(6aRS,9RS,10aRS)-4-Bromo-1-methoxy-6,6,9-trimethyl-6a,7,8,9,10,10a-hexahydro-6H-dibenzo[b,d]pyran
;
_journal_coden_ASTM ACBCAR
_journal_issue 12
_journal_name_full
;
Acta Crystallographica, Section B: Structural Crystallography
and Crystal Chemistry
;
_journal_page_first 3157
_journal_page_last 3159
_journal_paper_doi 10.1107/S0567740880011132
_journal_volume 36
_journal_year 1980
_chemical_formula_sum 'C17 H23 Br O2'
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 80.83(4)
_cell_angle_beta 81.26(4)
_cell_angle_gamma 81.88(4)
_cell_formula_units_Z 2
_cell_length_a 7.378(4)
_cell_length_b 9.740(5)
_cell_length_c 11.406(6)
_cod_original_formula_sum 'C17 H23 Br1 O2'
_cod_database_code 1100276
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Br1 Br 0.65250 0.80050 0.61710
C1 C 0.77070 0.45920 0.93990
C2 C 0.72060 0.59620 0.95710
H2 H 0.70410 0.62170 1.03620
C3 C 0.69400 0.69660 0.86010
H3 H 0.66670 0.79310 0.87210
C4 C 0.70550 0.66300 0.74620
C41 C 0.75400 0.52160 0.72970
O5 O 0.75250 0.49270 0.61690
C6 C 0.75460 0.34450 0.60130
C61 C 0.90890 0.26280 0.66730
H61 H 1.01410 0.30970 0.63150
C7 C 0.96110 0.11010 0.64610
H71 H 0.98430 0.10660 0.56140
H72 H 0.86050 0.05780 0.68100
C8 C 1.13070 0.04580 0.70140
H81 H 1.15110 -0.05210 0.69380
H82 H 1.23420 0.09070 0.65910
C9 C 1.11420 0.06120 0.83440
H9 H 1.02040 0.00610 0.87680
C10 C 1.05470 0.21110 0.85400
H105 H 1.03430 0.21550 0.93860
H106 H 1.15110 0.26660 0.81670
C101 C 0.87500 0.27170 0.80050
H101 H 0.78040 0.21610 0.84090
C102 C 0.80050 0.41780 0.82320
O11 O 0.79490 0.35150 1.03090
C12 C 0.56800 0.29880 0.64780
H121 H 0.56770 0.20390 0.63460
H122 H 0.47610 0.35870 0.60640
H123 H 0.54080 0.30430 0.73210
C13 C 0.79540 0.34930 0.46520
H131 H 0.79510 0.25670 0.44640
H132 H 0.91470 0.37980 0.43750
H133 H 0.70320 0.41240 0.42660
C14 C 1.29410 0.00450 0.88570
H141 H 1.33430 -0.09060 0.87280
H142 H 1.27660 0.01000 0.97010
H143 H 1.38590 0.06300 0.84600
C15 C 0.77940 0.38350 1.15040
H151 H 0.80080 0.29640 1.20190
H152 H 0.65850 0.42910 1.17460
H153 H 0.87050 0.44270 1.15580
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Br 1.21
O 0.68
|
1100277.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 09:08:13 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176922 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100277.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_1100277
loop_
_publ_author_name
'Harms, K.'
'Sheldrick, G. M.'
'Gl\"usenkamp, K.-H.'
'Tietze, L.-F.'
_publ_section_title
;
An enantiospecific hetero Diels-Alder product
;
_journal_coden_ASTM ACSCEE
_journal_issue 9
_journal_name_full
;
Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first 1268
_journal_page_last 1269
_journal_paper_doi 10.1107/S0108270186092636
_journal_volume 42
_journal_year 1986
_chemical_formula_sum 'C19 H24 O8'
_space_group_IT_number 19
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 19
_symmetry_space_group_name_Hall 'P 2ac 2ab'
_symmetry_space_group_name_H-M 'P 21 21 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.056(1)
_cell_length_b 14.434(6)
_cell_length_c 21.298(4)
_cod_database_code 1100277
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,1/2+y,1/2-z
4 1/2-x,-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O -0.0876(4) 0.8832(2) 0.2058(1)
C2 C 0.0270(7) 0.8346(3) 0.2475(2)
C3 C 0.2339(7) 0.8020(3) 0.2395(2)
C4 C 0.3470(7) 0.8143(3) 0.1787(2)
C41 C 0.2535(7) 0.8967(3) 0.1437(2)
C5 C 0.3130(7) 0.9908(3) 0.1703(3)
C6 C 0.1296(8) 1.0523(3) 0.1469(3)
O7 O -0.0510(5) 0.9908(2) 0.1288(2)
C71 C 0.0040(7) 0.9019(4) 0.1441(2)
C8 C 0.3481(7) 0.7528(3) 0.2905(2)
O9 O 0.2298(5) 0.7484(2) 0.3428(1)
C10 C 0.3212(9) 0.7034(4) 0.3971(2)
O11 O 0.5301(5) 0.7214(3) 0.2859(2)
O12 O 0.2985(4) 0.7308(2) 0.1418(1)
C13 C 0.4558(7) 0.6927(3) 0.1069(2)
O14 O 0.6394(5) 0.7229(2) 0.1010(1)
C15 C 0.3627(6) 0.6093(3) 0.0755(2)
O16 O 0.5436(4) 0.5601(2) 0.0436(1)
C17 C 0.4735(6) 0.4713(3) 0.0351(2)
C18 C 0.2407(6) 0.4658(3) 0.0586(2)
C19 C 0.1099(6) 0.5259(3) 0.0110(2)
C20 C 0.1901(6) 0.6251(3) 0.0244(2)
C21 C 0.2607(6) 0.5316(3) 0.1163(2)
C22 C 0.4221(7) 0.4965(3) 0.1670(2)
C23 C 0.0398(6) 0.5540(3) 0.1473(2)
C24 C 0.1545(8) 0.3694(3) 0.0692(2)
O25 O 0.5885(4) 0.4135(2) 0.0110(1)
H2 H -0.04370 0.82150 0.28680
H4 H 0.50220 0.82390 0.18500
H41 H 0.31690 0.88560 0.10300
H51 H 0.45350 1.01130 0.15470
H52 H 0.31650 0.98930 0.21530
H61 H 0.17840 1.08770 0.11140
H62 H 0.08240 1.09360 0.17970
H71 H -0.05310 0.85680 0.11530
H101 H 0.20620 0.70100 0.42800
H102 H 0.43990 0.74140 0.41220
H103 H 0.37500 0.64200 0.38910
H191 H -0.04610 0.52050 0.01810
H192 H 0.14350 0.50810 -0.03130
H201 H 0.07180 0.66350 0.03940
H202 H 0.25450 0.65270 -0.01220
H221 H 0.55110 0.46890 0.14870
H222 H 0.34650 0.45140 0.19220
H223 H 0.46500 0.54790 0.19290
H231 H -0.06370 0.57900 0.11770
H232 H 0.05870 0.59670 0.18150
H233 H -0.01490 0.49610 0.16320
H241 H 0.00260 0.37470 0.08160
H242 H 0.23550 0.33720 0.10120
H243 H 0.16390 0.33560 0.03050
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
|
1100278.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-03 03:51:06 +0200 (Thu, 03 Mar 2016) $
#$Revision: 177140 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100278.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_1100278
loop_
_publ_author_name
'Antel, Jochen'
'Harms, Klaus'
'Jones, Peter G.'
'Mews, R\"udiger'
'Sheldrick, George M.'
'Waterfeld, Alfred'
_publ_section_title
;
Kristallstruktur von 2,4,4-Trifluor-1,3-dithietan-2-ylium-hexafluoroarsenat
;
_journal_coden_ASTM CHBEAM
_journal_issue 12
_journal_name_full 'Chemische Berichte'
_journal_page_first 5006
_journal_page_last 5008
_journal_paper_doi 10.1002/cber.19851181231
_journal_volume 118
_journal_year 1985
_chemical_formula_sum 'C2 As F9 S2'
_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'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.649(1)
_cell_length_b 8.317(1)
_cell_length_c 6.903(1)
_cod_original_sg_symbol_H-M 'P m m n'
_cod_original_formula_sum 'C2 As1 F9 S2'
_cod_database_code 1100278
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,y,z
3 x,1/2-y,z
4 1/2-x,1/2-y,z
5 -x,-y,-z
6 -1/2+x,-y,-z
7 -x,-1/2+y,-z
8 -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
As1 As 0.75000 0.25000 0.6564(1)
S1 S 0.4281(3) 0.25000 0.1513(2)
C1 C 0.25000 0.25000 0.2940(15)
C2 C 0.25000 0.25000 -0.0297(13)
S1A S 0.0719(3) 0.25000 0.1513(2)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
As 1.21
F 0.64
S 1.02
|
1100279.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 15:22:04 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176970 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100279.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_1100279
loop_
_publ_author_name
'Boche, Gernot'
'Marsch, Michael'
'Harms, Klaus'
'Sheldrick, George M.'
_publ_section_title
;
X-Ray Structure Determination of
[\a-(Phenylsulfonyl)benzyllithium-Tetramethylethylenediamine]~2~:
Chirality of an \a-Sulfonyl "Carbanion"
;
_journal_coden_ASTM ACIEAY
_journal_issue 7
_journal_name_full
;
Angewandte Chemie, International Edition in English
;
_journal_page_first 573
_journal_page_last 575
_journal_paper_doi 10.1002/anie.198505731
_journal_volume 24
_journal_year 1985
_chemical_formula_sum 'C38 H56 Li2 N4 O4 S2'
_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 4
_cell_length_a 17.051(6)
_cell_length_b 10.017(2)
_cell_length_c 23.759(30)
_cod_database_code 1100279
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2+z
3 1/2+x,1/2-y,z
4 -x,-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1' S 0.3271(1) 0.2899(1) -0.0673(1)
S1 S 0.4203(1) 0.6825(1) -0.1497(1)
O1 O 0.4408(2) 0.5637(4) -0.1824(2)
O2 O 0.4013(2) 0.6583(4) -0.0908(2)
O2' O 0.3478(2) 0.3171(4) -0.1261(2)
O1' O 0.3106(2) 0.4086(3) -0.0326(2)
C1 C 0.3495(3) 0.7706(6) -0.1783(3)
C2 C 0.3444(3) 0.8066(5) -0.2370(3)
C3 C 0.2798(4) 0.8826(6) -0.2559(4)
C4 C 0.2698(7) 0.9143(8) -0.3108(5)
C5 C 0.3206(8) 0.8707(11) -0.3512(5)
C6 C 0.3848(6) 0.8009(8) -0.3348(3)
C7 C 0.3975(4) 0.7678(8) -0.2790(3)
C8 C 0.5105(3) 0.7728(4) -0.1465(2)
C9 C 0.5705(3) 0.7508(6) -0.1848(3)
C10 C 0.6387(4) 0.8282(6) -0.1813(3)
C11 C 0.6463(4) 0.9219(6) -0.1402(3)
C12 C 0.5857(4) 0.9452(6) -0.1032(3)
C13 C 0.5185(4) 0.8725(6) -0.1055(3)
N1 N 0.2780(3) 0.7170(5) 0.0120(2)
N2 N 0.4279(3) 0.6028(4) 0.0471(2)
N1' N 0.3172(2) 0.3572(4) -0.2616(2)
N2' N 0.4720(3) 0.2606(5) -0.2320(2)
C21 C 0.4289(5) 0.2099(10) -0.2802(4)
C22 C 0.3671(6) 0.2857(13) -0.2991(4)
C23 C 0.5016(7) 0.1541(9) -0.1959(4)
C24 C 0.5383(5) 0.3403(12) -0.2527(4)
C25 C 0.2552(6) 0.2690(14) -0.2449(4)
C26 C 0.2875(8) 0.4730(8) -0.2889(5)
C31 C 0.3756(5) 0.6777(8) 0.0860(3)
C32 C 0.3246(5) 0.7737(9) 0.0584(4)
C33 C 0.4981(5) 0.6797(8) 0.0327(4)
C35 C 0.2534(5) 0.8288(7) -0.0247(4)
C36 C 0.2084(4) 0.6503(9) 0.0314(4)
C34 C 0.4497(6) 0.4777(7) 0.0746(4)
C1' C 0.3934(3) 0.1908(5) -0.0398(2)
C2' C 0.3971(3) 0.1489(5) 0.0177(2)
C3' C 0.3419(4) 0.1796(6) 0.0596(3)
C4' C 0.3506(4) 0.1398(7) 0.1149(3)
C5' C 0.4149(5) 0.0650(7) 0.1316(3)
C6' C 0.4704(4) 0.0343(6) 0.0919(4)
C7' C 0.4631(3) 0.0731(5) 0.0364(3)
C8' C 0.2337(3) 0.2109(5) -0.0717(2)
C9' C 0.1710(3) 0.2484(6) -0.0385(3)
C10' C 0.0994(4) 0.1856(6) -0.0429(3)
C11' C 0.0905(4) 0.0816(7) -0.0810(3)
C12' C 0.1534(4) 0.0413(6) -0.1134(3)
C13' C 0.2254(3) 0.1045(6) -0.1094(3)
Li1 Li 0.3927(5) 0.3916(9) -0.1903(3)
Li2 Li 0.3567(5) 0.5804(8) -0.0263(4)
H1 H 0.30810 0.80070 -0.15400
H3 H 0.24180 0.91290 -0.22900
H4 H 0.22590 0.96860 -0.32160
H5 H 0.31120 0.88890 -0.39020
H6 H 0.42230 0.77370 -0.36270
H7 H 0.44340 0.71770 -0.26890
H9 H 0.56530 0.68350 -0.21330
H10 H 0.68020 0.81510 -0.20800
H11 H 0.69420 0.97200 -0.13710
H12 H 0.59100 1.01400 -0.07530
H13 H 0.47690 0.88920 -0.07930
H211 H 0.40860 0.12360 -0.27020
H212 H 0.46540 0.20070 -0.31070
H221 H 0.38910 0.35100 -0.32410
H222 H 0.33370 0.22640 -0.31990
H231 H 0.45880 0.09190 -0.19470
H232 H 0.51570 0.17930 -0.15820
H233 H 0.54590 0.11310 -0.21390
H241 H 0.51950 0.39420 -0.28330
H242 H 0.57020 0.26920 -0.26730
H243 H 0.56910 0.39440 -0.22770
H251 H 0.28580 0.20030 -0.22740
H252 H 0.22410 0.23080 -0.27450
H253 H 0.22130 0.30930 -0.21750
H261 H 0.31670 0.55490 -0.29040
H262 H 0.24160 0.48540 -0.26620
H263 H 0.27220 0.44770 -0.32630
H311 H 0.40790 0.72490 0.11240
H312 H 0.34340 0.61450 0.10570
H321 H 0.28920 0.80900 0.08600
H322 H 0.35640 0.84450 0.04360
H331 H 0.48880 0.75910 0.01100
H332 H 0.53160 0.62060 0.01190
H333 H 0.52280 0.70310 0.06760
H351 H 0.22000 0.81990 -0.05700
H352 H 0.30240 0.86800 -0.03590
H353 H 0.22850 0.88500 0.00270
H361 H 0.23070 0.58470 0.05610
H362 H 0.18070 0.60640 0.00140
H363 H 0.17260 0.70560 0.05210
H341 H 0.40470 0.42550 0.08470
H342 H 0.48140 0.49280 0.10740
H343 H 0.47990 0.43070 0.04680
H1' H 0.43340 0.15790 -0.06450
H3' H 0.29630 0.23040 0.04950
H4' H 0.31150 0.16430 0.14210
H5' H 0.42050 0.03570 0.16980
H6' H 0.51580 -0.01580 0.10300
H7' H 0.50310 0.04850 0.00990
H9' H 0.17740 0.31950 -0.01180
H10' H 0.05610 0.21350 -0.02000
H11' H 0.04070 0.03770 -0.08480
H12' H 0.14710 -0.03180 -0.13920
H13' H 0.26880 0.07580 -0.13200
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.08
N 0.68
O 0.68
S 1.02
|
1100280.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 09:54:19 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176929 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100280.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_1100280
loop_
_publ_author_name
'Tietze, Lutz F.'
'Vo\&s, Edgar'
'Harms, Klaus'
'Sheldrick, George M.'
_publ_section_title
;
Hetero-diels-alder reaction of enaminecarbaldehydes an entry
to branched aminosugars
;
_journal_coden_ASTM TELEAY
_journal_issue 43
_journal_name_full 'Tetrahedron Letters'
_journal_page_first 5273
_journal_page_last 5276
_journal_paper_doi 10.1016/S0040-4039(00)95013-5
_journal_volume 26
_journal_year 1985
_chemical_formula_sum 'C13 H9 N O5'
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 77.18(1)
_cell_angle_beta 87.42(1)
_cell_angle_gamma 83.75(1)
_cell_formula_units_Z 2
_cell_length_a 7.578(1)
_cell_length_b 7.829(1)
_cell_length_c 10.151(1)
_cod_original_formula_sum 'C13 H9 N1 O5'
_cod_database_code 1100280
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.2078(2) -0.7404(2) 1.0750(2)
C2 C 0.2378(2) -0.5541(2) 1.0349(1)
C3 C 0.2319(2) -0.4835(2) 0.9021(1)
C4 C 0.2598(2) -0.4665(2) 1.1495(1)
O41 O 0.1183(1) -0.3554(1) 1.1632(1)
C5 C 0.1188(2) -0.2713(3) 1.2768(2)
N1 N 0.2501(1) -0.3138(1) 0.8317(1)
C6 C 0.2113(2) -0.2629(2) 0.6911(1)
C7 C 0.2622(2) -0.0817(2) 0.6458(1)
C8 C 0.2471(2) 0.0324(2) 0.5210(2)
C9 C 0.3120(2) 0.1942(2) 0.5068(2)
C10 C 0.3903(2) 0.2395(2) 0.6142(2)
C11 C 0.4050(2) 0.1248(2) 0.7393(2)
C12 C 0.3377(2) -0.0355(2) 0.7534(1)
C13 C 0.3333(2) -0.1814(2) 0.8728(1)
O14 O 0.3888(1) -0.1945(1) 0.9842(1)
O15 O 0.1515(2) -0.3563(2) 0.6291(1)
O16 O 0.3832(1) -0.5028(1) 1.2240(1)
O17 O 0.1923(2) -0.8205(2) 1.1905(1)
H1 H 0.19980 -0.80310 1.00460
H3 H 0.21170 -0.56410 0.84690
H51 H 0.00400 -0.20730 1.28140
H52 H 0.20860 -0.19140 1.26510
H53 H 0.13850 -0.35860 1.35900
H8 H 0.19370 0.00080 0.44700
H9 H 0.30290 0.27670 0.42130
H10 H 0.43490 0.35240 0.60120
H11 H 0.45970 0.15540 0.81320
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
|
1100281.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 09:01:45 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176920 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100281.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_1100281
loop_
_publ_author_name
'Harms, K.'
'Sheldrick, G. M.'
'Br\"uggemann, K.'
'Tietze, L. F.'
_publ_section_title
;
Structure of an unexpected indole photolysis product
;
_journal_coden_ASTM ACSCEE
_journal_issue 9
_journal_name_full
;
Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first 1264
_journal_page_last 1266
_journal_paper_doi 10.1107/S010827018609265X
_journal_volume 42
_journal_year 1986
_chemical_formula_sum 'C30 H32 N4 O4'
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 97.53(4)
_cell_angle_beta 101.65(4)
_cell_angle_gamma 113.84(3)
_cell_formula_units_Z 2
_cell_length_a 10.340(5)
_cell_length_b 10.809(5)
_cell_length_c 13.613(1)
_cod_database_code 1100281
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.6946(3) 0.5380(3) 0.0553(2)
C2 C 0.7206(3) 0.5570(3) -0.0381(2)
C3 C 0.7866(3) 0.4870(3) -0.0860(2)
C4 C 0.8261(3) 0.3953(3) -0.0431(2)
C41 C 0.8002(3) 0.3752(3) 0.0510(2)
N5 N 0.8271(2) 0.2903(2) 0.1103(2)
C51 C 0.7879(3) 0.3117(2) 0.2003(2)
C52 C 0.7942(3) 0.2316(2) 0.2819(2)
C6 C 0.9484(3) 0.2745(2) 0.3534(2)
C7 C 0.9673(3) 0.2846(2) 0.4558(2)
N8 N 0.8586(2) 0.2568(2) 0.5023(1)
C9 C 0.8822(3) 0.2451(3) 0.6097(2)
C10 C 0.7898(3) 0.2914(3) 0.6629(2)
C101 C 0.6362(3) 0.2315(2) 0.5948(2)
C102 C 0.4993(3) 0.2073(2) 0.6182(2)
C11 C 0.4576(3) 0.2208(3) 0.7089(2)
C12 C 0.3115(3) 0.1823(3) 0.7027(2)
C13 C 0.2057(3) 0.1334(3) 0.6072(2)
C14 C 0.2427(3) 0.1196(3) 0.5163(2)
C141 C 0.3894(3) 0.1528(2) 0.5220(2)
N15 N 0.4555(2) 0.1420(2) 0.4459(2)
C151 C 0.6037(2) 0.1886(2) 0.4908(2)
C152 C 0.7081(2) 0.1864(2) 0.4311(2)
N16 N 0.6966(2) 0.2486(2) 0.3431(1)
C17 C 0.7271(3) 0.3961(2) 0.3752(2)
C18 C 0.6729(3) 0.4442(3) 0.2822(2)
C181 C 0.7306(3) 0.4041(2) 0.1972(2)
C182 C 0.7363(3) 0.4471(2) 0.1025(2)
C19 C 1.0719(3) 0.2948(3) 0.3115(2)
O20 O 1.2036(2) 0.3643(2) 0.3835(1)
C21 C 1.3316(3) 0.3860(4) 0.3489(3)
O22 O 1.0622(2) 0.2542(2) 0.2210(1)
C1' C 1.0016(3) 0.0867(4) 0.8659(3)
C2' C 0.8390(3) 0.0190(3) 0.8392(2)
O3' O 0.7898(2) -0.0057(2) 0.9208(2)
C4' C 0.6311(3) -0.0739(4) 0.9030(3)
C5' C 0.6015(4) -0.1128(4) 0.9984(3)
O6' O 0.7603(3) -0.0126(3) 0.7540(2)
H1 H 0.64860 0.58640 0.08780
H2 H 0.69280 0.61970 -0.07070
H3 H 0.80500 0.50330 -0.15060
H4 H 0.87030 0.34630 -0.07710
H5 H 0.8845(21) 0.2561(20) 0.1078(15)
H52 H 0.76320 0.13670 0.24760
H7 H 1.06530 0.31340 0.49850
H91 H 0.85710 0.14970 0.61090
H92 H 0.98430 0.30200 0.64620
H101 H 0.83120 0.39120 0.67850
H102 H 0.78880 0.26040 0.72580
H11 H 0.53010 0.25620 0.77490
H12 H 0.28220 0.18960 0.76490
H13 H 0.10480 0.10870 0.60500
H14 H 0.16960 0.08810 0.45090
H15 H 0.4130(27) 0.1074(25) 0.3823(19)
H152 H 0.68360 0.09120 0.40200
H171 H 0.67720 0.40560 0.42590
H172 H 0.83130 0.45230 0.40430
H181 H 0.70850 0.54340 0.30000
H182 H 0.56720 0.40010 0.26030
H211 H 1.41280 0.41580 0.40950
H212 H 1.35000 0.45790 0.31150
H213 H 1.32070 0.30270 0.30580
H11' H 1.03950 0.13110 0.81450
H12' H 1.03400 0.01630 0.87530
H13' H 1.03690 0.15470 0.93000
H41' H 0.59040 -0.01130 0.88590
H42' H 0.58800 -0.15560 0.84750
H51' H 0.49750 -0.15530 0.99080
H52' H 0.64860 -0.02820 1.05160
H53' H 0.64140 -0.17550 1.01680
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
|
1100282.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 08:48:47 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176916 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100282.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_1100282
loop_
_publ_author_name
'Harms, K.'
'Sheldrick, G. M.'
'Gl\"usenkamp, K. H.'
'Tietze, L. F.'
_publ_section_title
;
Structure of a photolysis product
;
_journal_coden_ASTM ACSCEE
_journal_issue 9
_journal_name_full
;
Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first 1269
_journal_page_last 1271
_journal_paper_doi 10.1107/S0108270186092624
_journal_volume 42
_journal_year 1986
_chemical_formula_sum 'C31 H32 O7'
_space_group_IT_number 19
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 19
_symmetry_space_group_name_Hall 'P 2ac 2ab'
_symmetry_space_group_name_H-M 'P 21 21 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.424(1)
_cell_length_b 14.773(2)
_cell_length_c 22.165(2)
_cod_database_code 1100282
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,1/2+y,1/2-z
4 1/2-x,-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 0.6224(9) 0.5948(6) 1.0906(4)
O2 O 0.5757(7) 0.5236(5) 1.1345(3)
C3 C 0.4202(10) 0.5020(7) 1.1366(3)
C4 C 0.3052(10) 0.5308(6) 1.1007(3)
C41 C 0.3404(9) 0.6050(5) 1.0556(3)
C5 C 0.3686(10) 0.5723(5) 0.9912(3)
O6 O 0.3996(7) 0.6469(4) 0.9526(2)
C7 C 0.5347(10) 0.6969(6) 0.9669(4)
C8 C 0.5362(11) 0.7305(6) 1.0314(4)
C81 C 0.4883(9) 0.6576(5) 1.0764(3)
O9 O 0.7495(7) 0.6381(4) 1.1177(3)
C10 C 0.138(1) 0.5062(7) 1.1095(4)
O11 O 0.1246(8) 0.4352(5) 1.1478(3)
C12 C -0.0401(15) 0.4121(10) 1.1640(7)
O13 O 0.0308(7) 0.5431(4) 1.0884(3)
C14 C 0.2370(9) 0.5188(5) 0.9640(3)
O15 O 0.3040(6) 0.4776(4) 0.9112(2)
C16 C 0.200(1) 0.4366(6) 0.8666(4)
O17 O 0.6745(7) 0.6462(4) 0.9580(2)
C18 C 0.6951(14) 0.6185(8) 0.8966(4)
C101 C 0.4711(9) 0.3721(5) 0.8397(3)
C102 C 0.57500 0.33130 0.79890
C103 C 0.52350 0.31000 0.74080
C104 C 0.36810 0.32960 0.72340
C105 C 0.26410 0.37040 0.76420
C106 C 0.31560 0.39170 0.82230
C201 C 0.1358(8) 0.2747(5) 0.8966(3)
C202 C 0.04190 0.21060 0.92600
C203 C -0.09490 0.23760 0.95650
C204 C -0.13790 0.32880 0.95760
C205 C -0.04410 0.39290 0.92830
C206 C 0.09280 0.36590 0.89770
C301 C -0.0346(8) 0.4865(5) 0.8043(3)
C302 C -0.11480 0.55130 0.77020
C303 C -0.05460 0.63900 0.76570
C304 C 0.08590 0.66190 0.79530
C305 C 0.16610 0.59710 0.82950
C306 C 0.10590 0.50940 0.83400
H2 H 0.8169(94) 0.5787(54) 1.0929(35)
H1 H 0.65090 0.57010 1.05210
H3 H 0.38920 0.46070 1.16780
H41 H 0.24690 0.64210 1.05450
H5 H 0.45800 0.53230 0.99450
H7 H 0.53140 0.74800 0.94020
H81 H 0.64140 0.75080 1.04100
H82 H 0.46330 0.78020 1.03470
H810 H 0.46110 0.68860 1.11310
H121 H -0.01950 0.36360 1.19160
H122 H -0.07960 0.38790 1.12670
H123 H -0.11770 0.45230 1.18100
H141 H 0.15010 0.55760 0.95330
H142 H 0.20060 0.47330 0.99170
H181 H 0.80380 0.60080 0.89100
H182 H 0.67050 0.66790 0.87000
H183 H 0.62690 0.56820 0.88780
H101 H 0.50650 0.38680 0.87960
H102 H 0.68200 0.31790 0.81090
H103 H 0.59510 0.28190 0.71280
H104 H 0.33270 0.31490 0.68340
H105 H 0.15720 0.38380 0.75220
H201 H 0.23000 0.25610 0.87560
H202 H 0.07150 0.14790 0.92520
H203 H -0.15950 0.19350 0.97670
H204 H -0.23210 0.34740 0.97860
H205 H -0.07370 0.45570 0.92900
H301 H -0.07600 0.42610 0.80740
H302 H -0.21150 0.53550 0.74980
H303 H -0.10990 0.68360 0.74220
H304 H 0.12730 0.72220 0.79220
H305 H 0.26280 0.61280 0.84980
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
|
1100283.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 08:57:33 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176919 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100283.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_1100283
loop_
_publ_author_name
'Harms, K.'
'Sheldrick, G. M.'
'Schul, W.'
'Tietze, L. F.'
_publ_section_title
;
Structure of an indolochinolizine derivative
;
_journal_coden_ASTM ACSCEE
_journal_issue 11
_journal_name_full
;
Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first 1665
_journal_page_last 1667
_journal_paper_doi 10.1107/S0108270186091023
_journal_volume 42
_journal_year 1986
_chemical_formula_sum 'C23 H29 Cl N4 O3'
_space_group_IT_number 61
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 61
_symmetry_space_group_name_Hall '-P 2ac 2ab'
_symmetry_space_group_name_H-M 'P b c a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 14.462(2)
_cell_length_b 17.405(1)
_cell_length_c 17.299(2)
_cod_original_formula_sum 'C23 H29 Cl1 N4 O3'
_cod_database_code 1100283
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,1/2-y,1/2+z
4 1/2-x,-y,1/2+z
5 -x,-y,-z
6 -1/2+x,-1/2-y,-z
7 -x,-1/2+y,-1/2-z
8 -1/2+x,y,-1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.9505(1) 0.7714(1) 0.6763(1)
N1 N 0.4088(3) 0.3178(2) 0.5295(2)
C2 C 0.4058(3) 0.3085(3) 0.4499(2)
C3 C 0.4867(3) 0.2855(3) 0.4012(2)
N4 N 0.4615(3) 0.3047(3) 0.3191(2)
C5 C 0.3677(3) 0.2736(3) 0.2976(2)
C6 C 0.2917(3) 0.3149(3) 0.3417(2)
C7 C 0.3189(3) 0.3226(3) 0.4252(2)
C8 C 0.2641(3) 0.3426(3) 0.4900(2)
C9 C 0.1726(3) 0.3653(3) 0.5002(3)
C10 C 0.1410(3) 0.3814(3) 0.5730(3)
C11 C 0.1990(4) 0.3711(3) 0.6371(3)
C12 C 0.2890(4) 0.3499(3) 0.6298(3)
C13 C 0.3226(3) 0.3372(2) 0.5552(2)
C14 C 0.5798(3) 0.3217(2) 0.4218(3)
C15 C 0.5817(3) 0.4077(3) 0.4053(2)
C16 C 0.6703(3) 0.4465(3) 0.4371(2)
C17 C 0.7593(3) 0.4165(3) 0.4050(3)
C18 C 0.5254(4) 0.5272(4) 0.2212(3)
C19 C 0.5644(4) 0.5056(3) 0.2969(3)
C20 C 0.5638(3) 0.4206(3) 0.3185(2)
C21 C 0.4686(3) 0.3883(3) 0.3009(2)
C22 C 0.6628(3) 0.4519(3) 0.5245(2)
N23 N 0.7360(2) 0.4257(2) 0.5672(2)
C24 C 0.8204(3) 0.4016(3) 0.5379(3)
N25 N 0.8280(2) 0.3986(2) 0.4576(2)
O26 O 0.5950(2) 0.4773(2) 0.5552(2)
C27 C 0.7274(4) 0.4289(4) 0.6520(2)
O28 O 0.8827(2) 0.3832(2) 0.5786(2)
C29 C 0.9188(3) 0.3770(4) 0.4270(3)
O30 O 0.7735(2) 0.4089(2) 0.3366(2)
H1 H 0.4509(26) 0.3119(24) 0.5582(21)
H3 H 0.49700 0.23170 0.41010
H4 H 0.4945(27) 0.2803(21) 0.2877(21)
H51 H 0.35800 0.28070 0.24320
H52 H 0.36540 0.21980 0.30970
H61 H 0.23540 0.28590 0.33810
H62 H 0.28250 0.36500 0.31990
H9 H 0.13190 0.36960 0.45660
H10 H 0.07900 0.39970 0.58020
H11 H 0.17430 0.37940 0.68790
H12 H 0.32810 0.34380 0.67430
H141 H 0.62730 0.29730 0.39190
H142 H 0.59150 0.31370 0.47580
H15 H 0.53290 0.43310 0.43300
H16 H 0.67360 0.49820 0.41770
H181 H 0.53230 0.58130 0.21220
H182 H 0.46210 0.51270 0.21340
H183 H 0.56400 0.49930 0.18580
H191 H 0.62760 0.52250 0.29780
H192 H 0.52990 0.53250 0.33580
H20 H 0.61190 0.39580 0.28950
H211 H 0.45580 0.39560 0.24690
H212 H 0.42360 0.41560 0.33110
H271 H 0.67300 0.40050 0.66570
H272 H 0.72030 0.48150 0.66790
H273 H 0.78020 0.40700 0.67730
H291 H 0.91060 0.33500 0.39170
H292 H 0.96080 0.36210 0.46720
H293 H 0.94360 0.42040 0.39970
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
|
1100284.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 09:12:06 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176923 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100284.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_1100284
loop_
_publ_author_name
'Harms, K.'
'Sheldrick, G. M.'
'Tietze, L.-F.'
_publ_section_title
;
Stereochemistry of a hetero-Diels-Alder product
;
_journal_coden_ASTM ACSCEE
_journal_issue 11
_journal_name_full
;
Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first 1664
_journal_page_last 1665
_journal_paper_doi 10.1107/S0108270186091035
_journal_volume 42
_journal_year 1986
_chemical_formula_sum 'C16 H16 N2 O4'
_space_group_IT_number 19
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 19
_symmetry_space_group_name_Hall 'P 2ac 2ab'
_symmetry_space_group_name_H-M 'P 21 21 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.779(6)
_cell_length_b 9.332(3)
_cell_length_c 19.627(9)
_cod_database_code 1100284
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,1/2+y,1/2-z
4 1/2-x,-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 0.9025(3) 0.0299(2) 0.3316(1)
N2 N 0.9608(3) 0.0670(2) 0.3969(1)
C3 C 1.1173(4) 0.1274(3) 0.4108(1)
N4 N 1.2241(3) 0.1519(2) 0.3554(1)
C41 C 1.1737(3) 0.1142(2) 0.2908(1)
O5 O 1.3001(2) 0.1341(2) 0.2455(1)
C6 C 1.2586(3) 0.1097(3) 0.1745(1)
C61 C 1.1329(3) -0.0123(3) 0.1648(1)
C7 C 1.0915(4) -0.0298(3) 0.0900(1)
O8 O 1.0190(3) 0.0965(2) 0.0615(1)
C81 C 0.8879(4) 0.1587(3) 0.0985(1)
C9 C 0.7876(4) 0.2590(3) 0.0644(1)
C10 C 0.6579(4) 0.3279(3) 0.0974(2)
C11 C 0.6248(3) 0.2996(3) 0.1649(2)
C12 C 0.7241(3) 0.1992(3) 0.1987(1)
C121 C 0.8578(3) 0.1266(2) 0.1671(1)
C122 C 0.9683(3) 0.0177(2) 0.2047(1)
C123 C 1.0160(3) 0.0614(2) 0.2766(1)
O13 O 0.7612(2) -0.0261(2) 0.3250(1)
C14 C 0.8498(4) 0.0358(4) 0.4557(1)
O15 O 1.1612(3) 0.1603(2) 0.4684(1)
C16 C 1.3947(4) 0.2160(4) 0.3669(2)
H61 H 1.20900 0.19560 0.15610
H62 H 1.36260 0.08760 0.15040
H60 H 1.18410 -0.09910 0.18140
H71 H 1.01110 -0.10700 0.08480
H72 H 1.19550 -0.05230 0.06590
H9 H 0.81010 0.27980 0.01740
H10 H 0.58900 0.39680 0.07340
H11 H 0.53400 0.34900 0.18820
H12 H 0.69970 0.17910 0.24570
H122 H 0.89850 -0.06690 0.20810
H141 H 0.76280 -0.02970 0.44040
H142 H 0.79630 0.11830 0.47580
H143 H 0.92130 -0.01060 0.48880
H161 H 1.40610 0.30300 0.34120
H162 H 1.48350 0.15010 0.35380
H163 H 1.40500 0.23710 0.41460
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
|
1100285.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 08:53:19 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176917 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100285.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_1100285
loop_
_publ_author_name
'Harms, K.'
'Sheldrick, G. M.'
'Reichert, U.'
'Tietze, L. F.'
_publ_section_title
;
Structure of a cycloheptenone derivative
;
_journal_coden_ASTM ACSCEE
_journal_issue 11
_journal_name_full
;
Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first 1662
_journal_page_last 1663
_journal_paper_doi 10.1107/S0108270186091047
_journal_volume 42
_journal_year 1986
_chemical_formula_sum 'C12 H18 O4 S'
_space_group_IT_number 61
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 61
_symmetry_space_group_name_Hall '-P 2ac 2ab'
_symmetry_space_group_name_H-M 'P b c a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 8.745(2)
_cell_length_b 33.451(5)
_cell_length_c 8.845(2)
_cod_original_formula_sum 'C12 H18 O4 S1'
_cod_database_code 1100285
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,1/2-y,1/2+z
4 1/2-x,-y,1/2+z
5 -x,-y,-z
6 -1/2+x,-1/2-y,-z
7 -x,-1/2+y,-1/2-z
8 -1/2+x,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 0.1589(4) 0.6332(1) 0.4918(4)
C2 C 0.1615(4) 0.6416(1) 0.3237(4)
C3 C 0.2034(4) 0.6757(1) 0.2604(4)
C4 C 0.2482(6) 0.7133(1) 0.3390(5)
C5 C 0.1187(5) 0.7308(1) 0.4314(5)
C6 C 0.0472(4) 0.7014(1) 0.5383(4)
C7 C 0.1477(4) 0.6693(1) 0.6035(3)
C8 C 0.0863(4) 0.6517(1) 0.7503(4)
C9 C 0.0324(4) 0.6095(1) 0.7149(4)
C10 C 0.0288(4) 0.6067(1) 0.5449(4)
C11 C 0.1193(6) 0.6066(1) 0.2245(5)
O12 O -0.0875(3) 0.7031(1) 0.5688(3)
O13 O 0.1509(2) 0.5821(1) 0.7742(3)
S14 S 0.1079(1) 0.5435(1) 0.8644(1)
O15 O -0.0313(3) 0.5497(1) 0.9437(3)
O16 O 0.2422(3) 0.5348(1) 0.9474(3)
C17 C 0.0804(5) 0.5075(1) 0.7275(4)
H1 H 0.25810 0.62100 0.49740
H3 H 0.20560 0.67630 0.15190
H41 H 0.33220 0.70760 0.40540
H42 H 0.27950 0.73260 0.26490
H51 H 0.04190 0.74040 0.36300
H52 H 0.15800 0.75270 0.48970
H7 H 0.24430 0.68220 0.62060
H81 H 0.00270 0.66760 0.78680
H82 H 0.16560 0.65090 0.82520
H9 H -0.06540 0.60300 0.75740
H101 H 0.04420 0.57970 0.51240
H102 H -0.06700 0.61640 0.50640
H111 H 0.01400 0.59910 0.23610
H112 H 0.18360 0.58500 0.25710
H113 H 0.13960 0.61240 0.12020
H171 H 0.16880 0.50650 0.66330
H172 H -0.00790 0.51420 0.66830
H173 H 0.06550 0.48180 0.77410
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
S 1.02
|
1100286.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 08:44:38 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176915 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100286.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_1100286
loop_
_publ_author_name
'Harms, K.'
'Jones, P. G.'
'Sheldrick, G. M.'
_publ_section_title
;
Structure of an iridoid-like photolysis product
;
_journal_coden_ASTM ACSCEE
_journal_issue 11
_journal_name_full
;
Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first 1661
_journal_page_last 1662
_journal_paper_doi 10.1107/S0108270186091059
_journal_volume 42
_journal_year 1986
_chemical_formula_sum 'C14 H18 O7'
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 89.98(2)
_cell_angle_beta 87.90(2)
_cell_angle_gamma 85.07(2)
_cell_formula_units_Z 2
_cell_length_a 5.615(2)
_cell_length_b 8.013(1)
_cell_length_c 16.673(4)
_cod_database_code 1100286
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.6642(4) 0.6525(3) 0.8154(1)
O2 O 0.8142(3) 0.7810(2) 0.7949(1)
C3 C 0.7293(4) 0.8910(3) 0.7391(2)
C4 C 0.5519(4) 0.8695(2) 0.6910(1)
C41 C 0.4328(3) 0.7083(2) 0.6891(1)
C5 C 0.4555(4) 0.6281(3) 0.6059(1)
C6 C 0.7133(5) 0.5519(3) 0.6001(1)
C7 C 0.7697(4) 0.4930(3) 0.6843(1)
C71 C 0.5717(3) 0.5770(3) 0.7403(1)
O8 O 0.3932(2) 0.4614(2) 0.7634(1)
C9 C 0.4578(4) 0.3223(3) 0.8056(1)
C10 C 0.2503(4) 0.2242(3) 0.8240(2)
O11 O 0.6586(3) 0.2850(2) 0.8263(1)
C12 C 0.4723(4) 1.0123(3) 0.6407(1)
O13 O 0.2504(3) 1.0031(2) 0.6153(1)
C14 C 0.1571(5) 1.1392(3) 0.5665(2)
O15 O 0.5864(3) 1.1281(2) 0.6233(1)
O16 O 0.4607(3) 0.7231(2) 0.8605(1)
C17 C 0.4773(5) 0.7311(4) 0.9412(1)
C18 C 0.2479(5) 0.8060(4) 0.9790(2)
O19 O 0.6554(4) 0.6870(4) 0.9742(1)
H1 H 0.75560 0.56850 0.84520
H3 H 0.80430 0.99390 0.73400
H41 H 0.26950 0.73590 0.70670
H5 H 0.42620 0.71080 0.56500
H5' H 0.34610 0.54320 0.60140
H6 H 0.81830 0.63430 0.58280
H6' H 0.72920 0.45920 0.56330
H7 H 0.77030 0.37330 0.68760
H7' H 0.92280 0.52600 0.69870
H10 H 0.29250 0.10570 0.82680
H10' H 0.12880 0.24630 0.78540
H101 H 0.19090 0.26480 0.87570
H14 H -0.00860 1.12670 0.55810
H14' H 0.24600 1.12670 0.51630
H141 H 0.17330 1.24830 0.58840
H18 H 0.26610 0.84730 1.03230
H18' H 0.17370 0.70250 0.98190
H181 H 0.14950 0.88670 0.94960
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
|
1100287.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-26 12:39:56 +0200 (Fri, 26 Feb 2016) $
#$Revision: 177003 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100287.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_1100287
loop_
_publ_author_name
'Boche, Gernot'
'Marsch, Michael'
'Harms, Klaus'
_publ_section_title
;
[(\a-Cyanobenzyllithium. Tetramethylethylenediamine)~2~. Benzene]:
X-ray Structure Analysis of an \a-Nitrile "Carbanion"
;
_journal_coden_ASTM ACIEAY
_journal_issue 4
_journal_name_full
;
Angewandte Chemie, International Edition in English
;
_journal_page_first 373
_journal_page_last 374
_journal_paper_doi 10.1002/anie.198603731
_journal_volume 25
_journal_year 1986
_chemical_formula_sum 'C34 H50 Li2 N6'
_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
_cell_angle_beta 99.46(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.680(2)
_cell_length_b 15.834(4)
_cell_length_c 24.029(6)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 1100287
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -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
C1 C -0.0082(7) 0.1445(4) 0.3512(4)
C2 C 0.0195(7) 0.1491(4) 0.4095(3)
C3 C -0.0444(8) 0.0935(5) 0.4416(4)
C4 C -0.1382(9) 0.0324(6) 0.4174(5)
C5 C -0.1663(8) 0.0267(5) 0.3612(5)
C6 C -0.1017(8) 0.0823(4) 0.3270(3)
C7 C 0.0548(8) 0.1994(5) 0.3160(3)
C8 C 0.1486(8) 0.2646(5) 0.3348(3)
N9 N 0.2241(6) 0.3174(4) 0.3505(3)
C111 C 0.6597(6) 0.6352(4) 0.4174(3)
C211 C 0.6356(7) 0.6507(4) 0.3605(3)
C311 C 0.7070(7) 0.7186(4) 0.3397(3)
C411 C 0.8002(8) 0.7692(4) 0.3748(4)
C511 C 0.8238(7) 0.7539(5) 0.4309(3)
C611 C 0.7542(7) 0.6862(4) 0.4527(3)
C711 C 0.5901(7) 0.5674(5) 0.4418(3)
C811 C 0.4933(8) 0.5159(5) 0.4115(3)
N911 N 0.4136(6) 0.4716(4) 0.3840(3)
N10 N 0.5614(6) 0.2645(3) 0.4148(2)
C11 C 0.6459(11) 0.2316(7) 0.3748(4)
C12 C 0.6393(12) 0.2629(7) 0.3249(4)
N13 N 0.5430(6) 0.3267(4) 0.3006(2)
C14 C 0.4909(11) 0.1939(6) 0.4349(4)
C15 C 0.6448(10) 0.3040(6) 0.4625(3)
C16 C 0.4564(11) 0.2871(7) 0.2529(4)
C17 C 0.6065(11) 0.3997(5) 0.2811(4)
N18 N 0.0667(6) 0.5075(4) 0.3900(2)
C19 C -0.0165(12) 0.5471(10) 0.3418(4)
C20 C 0.009(1) 0.5468(6) 0.2926(3)
N21 N 0.1195(7) 0.4953(4) 0.2760(3)
C22 C 0.1276(10) 0.5676(6) 0.4319(5)
C23 C -0.0204(10) 0.4498(7) 0.4176(4)
C24 C 0.2137(12) 0.5478(7) 0.2487(5)
C25 C 0.0551(12) 0.4335(7) 0.2370(4)
C26 C 0.3547(12) -0.1945(8) 0.3964(4)
C27 C 0.4610(11) -0.1393(7) 0.4094(4)
C28 C 0.4336(14) -0.0609(9) 0.4229(4)
C29 C 0.2988(13) -0.0365(6) 0.4205(4)
C30 C 0.1916(10) -0.0900(8) 0.4076(4)
C31 C 0.2234(11) -0.1671(8) 0.3954(4)
Li1 Li 0.4295(11) 0.3440(7) 0.3669(5)
Li2 Li 0.2111(11) 0.4467(7) 0.3530(5)
H2 H 0.08310 0.19100 0.42770
H3 H -0.02330 0.09730 0.48200
H4 H -0.18210 -0.00510 0.44060
H5 H -0.23070 -0.01540 0.34390
H6 H -0.12250 0.07720 0.28670
H7 H 0.0267(63) 0.2029(39) 0.2759(5)
H21 H 0.57190 0.61610 0.33540
H311 H 0.69020 0.73020 0.30000
H41 H 0.84770 0.81470 0.35950
H511 H 0.88740 0.78890 0.45580
H61 H 0.77200 0.67500 0.49250
H71 H 0.6088(63) 0.5503(39) 0.4806(8)
H111 H 0.62210 0.17290 0.36980
H112 H 0.74180 0.23680 0.39270
H121 H 0.73080 0.28560 0.32380
H122 H 0.62300 0.21550 0.29970
H141 H 0.43910 0.21870 0.46160
H142 H 0.56410 0.15890 0.45450
H143 H 0.42920 0.16030 0.40840
H151 H 0.69020 0.35550 0.45460
H152 H 0.71390 0.26390 0.47910
H153 H 0.58090 0.31530 0.48820
H161 H 0.39310 0.24640 0.26430
H162 H 0.50290 0.26290 0.22430
H163 H 0.40490 0.33620 0.23800
H171 H 0.63850 0.43060 0.31510
H172 H 0.53100 0.42990 0.25870
H173 H 0.68210 0.39340 0.26010
H191 H -0.02060 0.60570 0.35170
H192 H -0.10800 0.52250 0.33930
H201 H -0.07620 0.52990 0.26890
H202 H 0.03040 0.60410 0.28420
H221 H 0.17550 0.60910 0.41310
H222 H 0.19380 0.53890 0.45960
H223 H 0.05840 0.59490 0.45000
H231 H -0.04780 0.40410 0.39190
H232 H -0.10250 0.47640 0.42720
H233 H 0.03600 0.42830 0.45120
H241 H 0.26960 0.50090 0.24030
H242 H 0.27330 0.59030 0.26850
H243 H 0.16420 0.57110 0.21420
H251 H 0.12660 0.40400 0.22140
H252 H -0.00160 0.46530 0.20780
H253 H -0.00240 0.39340 0.25270
H26 H 0.37270 -0.25240 0.38800
H27 H 0.55570 -0.15670 0.40880
H28 H 0.50850 -0.02170 0.43440
H29 H 0.27940 0.02140 0.42830
H30 H 0.09650 -0.07260 0.40730
H31 H 0.14830 -0.20660 0.38520
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.05
N 0.68
|
1100288.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-26 12:39:56 +0200 (Fri, 26 Feb 2016) $
#$Revision: 177003 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100288.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_1100288
loop_
_publ_author_name
'Boche, Gernot'
'Marsch, Michael'
'Harms, Klaus'
_publ_section_title
;
[(\a-Cyanobenzyllithium. Tetramethylethylenediamine)~2~. Benzene]:
X-ray Structure Analysis of an \a-Nitrile "Carbanion"
;
_journal_coden_ASTM ACIEAY
_journal_issue 4
_journal_name_full
;
Angewandte Chemie, International Edition in English
;
_journal_page_first 373
_journal_page_last 374
_journal_paper_doi 10.1002/anie.198603731
_journal_volume 25
_journal_year 1986
_chemical_formula_sum 'C34 H50 Li2 N6'
_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
_cell_angle_beta 99.43(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.689(2)
_cell_length_b 15.699(4)
_cell_length_c 23.914(6)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 1100288
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -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
C1 C -0.0107(5) 0.1439(3) 0.3502(2)
C2 C 0.0164(5) 0.1462(3) 0.4096(2)
C3 C -0.0464(6) 0.0921(4) 0.4421(3)
C4 C -0.1410(6) 0.0323(3) 0.4175(3)
C5 C -0.1695(6) 0.0277(3) 0.3596(3)
C6 C -0.1067(6) 0.0819(3) 0.3262(3)
C7 C 0.0531(7) 0.2004(4) 0.3143(3)
C8 C 0.1466(6) 0.2636(4) 0.3338(2)
N1 N 0.2256(4) 0.3178(3) 0.3508(2)
C9 C 0.6615(5) 0.6376(3) 0.4190(3)
C10 C 0.6397(6) 0.6553(3) 0.3609(3)
C11 C 0.7096(7) 0.7215(4) 0.3392(3)
C12 C 0.8037(7) 0.7713(4) 0.3735(3)
C13 C 0.8277(6) 0.7545(4) 0.4311(3)
C14 C 0.7579(6) 0.6882(4) 0.4536(3)
C15 C 0.5914(6) 0.5697(4) 0.4435(2)
C16 C 0.4946(5) 0.5171(3) 0.4121(2)
N2 N 0.4130(4) 0.4721(3) 0.3849(2)
N3 N 0.5609(5) 0.2644(3) 0.4152(2)
C17 C 0.6474(10) 0.2323(6) 0.3755(4)
C18 C 0.6482(10) 0.2702(7) 0.3269(4)
N4 N 0.5425(4) 0.3279(3) 0.3008(2)
C19 C 0.4875(8) 0.1930(4) 0.4370(3)
C20 C 0.6484(8) 0.3055(5) 0.4632(3)
C21 C 0.4549(8) 0.2884(5) 0.2524(3)
C22 C 0.6077(8) 0.4029(5) 0.2822(3)
N5 N 0.0646(5) 0.5070(3) 0.3899(2)
C23 C -0.020(1) 0.5477(8) 0.3410(3)
C24 C 0.0129(8) 0.5508(5) 0.2920(3)
N6 N 0.1215(5) 0.4962(4) 0.2750(2)
C25 C 0.1259(8) 0.5703(5) 0.4313(4)
C26 C -0.0213(8) 0.4499(5) 0.4177(3)
C27 C 0.2167(9) 0.5497(5) 0.2482(4)
C28 C 0.0564(10) 0.4305(6) 0.2348(3)
C29 C 0.3558(8) -0.1963(5) 0.3953(3)
C30 C 0.4621(6) -0.1407(4) 0.4096(3)
C31 C 0.4357(8) -0.0584(5) 0.4237(3)
C32 C 0.2987(9) -0.0340(4) 0.4206(3)
C33 C 0.1927(7) -0.0905(5) 0.4063(3)
C34 C 0.2225(8) -0.1713(5) 0.3940(3)
Li1 Li 0.4309(9) 0.3459(6) 0.3675(4)
Li2 Li 0.2109(9) 0.4463(6) 0.3536(4)
H1 H 0.08160 0.18750 0.42810
H2 H -0.02420 0.09570 0.48270
H3 H -0.18620 -0.00530 0.44050
H4 H -0.23460 -0.01430 0.34190
H5 H -0.12890 0.07730 0.28570
H6 H 0.0276(45) 0.1946(27) 0.2736(18)
H7 H 0.57520 0.62110 0.33560
H8 H 0.69140 0.73260 0.29920
H9 H 0.85190 0.81660 0.35790
H10 H 0.89310 0.78890 0.45590
H11 H 0.77650 0.67740 0.49370
H12 H 0.6108(43) 0.5669(26) 0.4861(17)
H13 H 0.61840 0.17470 0.36690
H14 H 0.74220 0.23270 0.39500
H15 H 0.73430 0.30170 0.33130
H16 H 0.65100 0.22520 0.29990
H17 H 0.42790 0.17030 0.40440
H18 H 0.43150 0.21230 0.46410
H19 H 0.55060 0.14950 0.45380
H20 H 0.69110 0.35410 0.44860
H21 H 0.71990 0.26750 0.48120
H22 H 0.59180 0.32380 0.49030
H23 H 0.41370 0.23770 0.26490
H24 H 0.51100 0.27390 0.22420
H25 H 0.38220 0.32710 0.23640
H26 H 0.64760 0.43460 0.31520
H27 H 0.53170 0.43460 0.26110
H28 H 0.67790 0.39310 0.25890
H29 H -0.03260 0.60570 0.35200
H30 H -0.10840 0.51870 0.33610
H31 H -0.07100 0.53970 0.26560
H32 H 0.04250 0.60840 0.28740
H33 H 0.18540 0.60820 0.41460
H34 H 0.18140 0.53780 0.46070
H35 H 0.05780 0.60290 0.44710
H36 H -0.05770 0.40420 0.39290
H37 H -0.09720 0.47930 0.43040
H38 H 0.04030 0.42720 0.44980
H39 H 0.29020 0.51350 0.23950
H40 H 0.25560 0.59240 0.27500
H41 H 0.17100 0.57680 0.21410
H42 H 0.12550 0.39370 0.22310
H43 H 0.00290 0.45720 0.20220
H44 H -0.00470 0.39760 0.25420
H45 H 0.37530 -0.25400 0.38590
H46 H 0.55670 -0.15910 0.41000
H47 H 0.51070 -0.01900 0.43530
H48 H 0.27750 0.02390 0.42880
H49 H 0.09730 -0.07290 0.40500
H50 H 0.14790 -0.21160 0.38410
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.01
N 0.68
|
1100289.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-07 11:21:25 +0200 (Mon, 07 Mar 2016) $
#$Revision: 177985 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100289.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_1100289
loop_
_publ_author_name
'Tietze, Lutz F.'
'Brand, Siegbert'
'Pfeiffer, Thomas'
'Antel, Jochen'
'Harms, Klaus'
'Sheldrick, George M.'
_publ_section_title
;
Intra- and intermolecular hetero-Diels-Alder reactions.
15. Asymmetric induction in Grignard and hetero-Diels-Alder
reactions of chiral \a,\b-unsaturated carbonyl compounds
;
_journal_coden_ASTM JACSAT
_journal_issue 3
_journal_name_full 'Journal of the American Chemical Society'
_journal_page_first 921
_journal_page_last 923
_journal_paper_doi 10.1021/ja00237a060
_journal_volume 109
_journal_year 1987
_chemical_formula_sum 'C20 H19 N O3'
_space_group_IT_number 4
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall 'P 2yb'
_symmetry_space_group_name_H-M 'P 1 21 1'
_cell_angle_alpha 90
_cell_angle_beta 101.93(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.191(1)
_cell_length_b 16.567(2)
_cell_length_c 11.465(4)
_cod_original_sg_symbol_H-M 'P 21'
_cod_original_formula_sum 'C20 H19 N1 O3'
_cod_database_code 1100289
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
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
O1 O 0.7253(2) 0.16640 0.4928(1)
C2 C 0.7356(3) 0.1075(2) 0.5872(2)
C3 C 0.7275(3) 0.1502(2) 0.7038(2)
N4 N 0.8679(3) 0.1900(2) 0.7611(2)
C5 C 0.9880(3) 0.2047(2) 0.7158(2)
C6 C 0.9813(3) 0.2000(2) 0.5840(2)
C7 C 0.8391(3) 0.2179(2) 0.4980(2)
C11 C 0.6083(3) 0.0483(2) 0.5501(2)
C21 C 0.6022(3) -0.0202(2) 0.6186(3)
C31 C 0.4848(4) -0.0745(2) 0.5867(3)
C41 C 0.3737(3) -0.0601(2) 0.4875(3)
C51 C 0.3798(3) 0.0067(2) 0.4204(3)
C61 C 0.4967(3) 0.0610(2) 0.4499(2)
C3' C 0.5972(4) 0.2082(2) 0.6898(3)
C4' C 0.8817(4) 0.2043(3) 0.8893(2)
O5 O 1.1066(2) 0.2261(2) 0.7806(2)
O7 O 0.8226(2) 0.2757(1) 0.4342(2)
C6' C 1.1073(3) 0.1916(2) 0.5452(2)
C21' C 1.1287(3) 0.1885(2) 0.4217(2)
C22 C 1.0328(3) 0.1467(2) 0.3320(3)
C23 C 1.0584(4) 0.1446(2) 0.2175(3)
C24 C 1.1780(4) 0.1837(2) 0.1905(3)
C25 C 1.2747(3) 0.2251(3) 0.2775(3)
C26 C 1.2509(3) 0.2269(2) 0.3926(3)
O10 O 0.6660(2) -0.0904(1) -0.0263(2)
C20 C 0.6772(3) -0.1603(2) 0.0509(2)
C30 C 0.6567(3) -0.1346(2) 0.1734(2)
N40 N 0.7864(3) -0.0907(2) 0.2431(2)
C50 C 0.9146(4) -0.0738(2) 0.2099(3)
C60 C 0.9199(3) -0.0633(2) 0.0803(2)
C70 C 0.7829(3) -0.0400(2) -0.0093(2)
C110 C 0.5619(3) -0.2208(2) -0.0070(2)
C210 C 0.5762(3) -0.3005(2) 0.0307(2)
C310 C 0.4756(3) -0.3584(2) -0.0204(3)
C410 C 0.3595(4) -0.3379(3) -0.1120(3)
C510 C 0.3419(4) -0.2589(3) -0.1498(3)
C610 C 0.4426(3) -0.2002(2) -0.0977(2)
C30' C 0.5133(4) -0.0875(2) 0.1681(3)
C40' C 0.7936(5) -0.0911(3) 0.3720(3)
O50 O 1.0299(3) -0.0613(2) 0.2848(2)
O70 O 0.7724(2) 0.0210(1) -0.0666(2)
C60' C 1.0502(3) -0.0620(2) 0.0482(3)
C211 C 1.0773(3) -0.0530(2) -0.0736(3)
C220 C 0.9966(4) -0.0976(2) -0.1684(3)
C230 C 1.0225(4) -0.0875(3) -0.2802(3)
C240 C 1.1274(5) -0.0344(3) -0.3020(4)
C250 C 1.2092(4) 0.0091(3) -0.2093(4)
C260 C 1.1845(4) -0.0010(2) -0.0960(3)
H2 H 0.82840 0.07890 0.60020
H3 H 0.71100 0.10800 0.75690
H21 H 0.67870 -0.03020 0.68790
H31 H 0.48110 -0.12220 0.63370
H41 H 0.29230 -0.09720 0.46630
H51 H 0.30260 0.01660 0.35160
H61 H 0.50040 0.10750 0.40070
H31' H 0.50910 0.17920 0.65330
H32' H 0.61480 0.25090 0.63770
H33' H 0.58450 0.23070 0.76420
H41' H 0.80110 0.18420 0.92250
H42' H 0.89840 0.26020 0.90990
H43' H 0.97020 0.17400 0.92070
H6 H 1.19600 0.18700 0.60590
H22 H 0.94800 0.11930 0.34990
H23 H 0.99180 0.11520 0.15660
H24 H 1.19430 0.18250 0.11050
H25 H 1.35870 0.25260 0.25840
H26 H 1.31970 0.25510 0.45340
H20 H 0.77350 -0.18500 0.06150
H30 H 0.64870 -0.18400 0.21550
H210 H 0.65770 -0.31550 0.09380
H310 H 0.48680 -0.41310 0.00750
H410 H 0.29070 -0.37840 -0.14910
H510 H 0.25970 -0.24440 -0.21260
H610 H 0.42970 -0.14530 -0.12460
H311 H 0.43170 -0.11670 0.12110
H320 H 0.52300 -0.03620 0.13150
H330 H 0.49520 -0.07930 0.24680
H411 H 0.69830 -0.10150 0.39080
H420 H 0.82910 -0.03930 0.40320
H430 H 0.86260 -0.13220 0.40690
H60 H 1.13660 -0.06760 0.11110
H220 H 0.92260 -0.13530 -0.15470
H230 H 0.96590 -0.11830 -0.34500
H240 H 1.14380 -0.02750 -0.38140
H250 H 1.28350 0.04640 -0.22350
H260 H 1.24320 0.02880 -0.03120
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
|
1100290.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 11:01:18 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177385 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100290.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_1100290
loop_
_publ_author_name
'Marsch, Michael'
'Massa, Werner'
'Baum, Gerhard'
'Boche, Gernot'
'Harms, Klaus'
_publ_section_title
;
[\a-(Phenylsulfinyl)-\a-methylbenzyllithium-tetramethylethylenediamine]~2~:
Crystal Structure of an \a-Sulfinyl "Carbanion"
;
_journal_coden_ASTM ACIEAY
_journal_issue 11
_journal_name_full
;
Angewandte Chemie, International Edition in English
;
_journal_page_first 1011
_journal_page_last 1012
_journal_paper_doi 10.1002/anie.198610111
_journal_volume 25
_journal_year 1986
_chemical_formula_sum 'C40 H58 Li2 N4 O2 S2'
_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
_cell_angle_beta 96.59(5)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 38.55(2)
_cell_length_b 12.015(6)
_cell_length_c 18.13(1)
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_database_code 1100290
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,1/2-z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 x,-y,-1/2+z
8 -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
S1 S 0.1335(1) 0.1634(4) 0.0412(2)
O1 O 0.1328(2) 0.2290(8) 0.1196(5)
Li1 Li 0.1285(7) 0.363(2) 0.178(1)
C1 C 0.1208(4) 0.247(1) -0.0325(8)
C2 C 0.0866(4) 0.231(1) -0.0713(8)
C3 C 0.0659(4) 0.136(1) -0.0615(8)
C4 C 0.0330(5) 0.120(2) -0.0987(9)
C5 C 0.0195(4) 0.200(1) -0.1491(8)
C6 C 0.0380(4) 0.290(1) -0.1620(8)
C7 C 0.0724(4) 0.306(1) -0.1227(8)
C8 C 0.1420(4) 0.351(1) -0.0511(8)
C9 C 0.1809(1) 0.157(1) 0.0417(9)
C10 C 0.1924(5) 0.121(1) -0.025(1)
C11 C 0.2276(6) 0.102(2) -0.025(1)
C12 C 0.2526(6) 0.122(2) 0.040(2)
C13 C 0.2390(6) 0.155(2) 0.101(1)
C14 C 0.2035(6) 0.177(2) 0.103(1)
C15 C 0.1675(5) 0.568(1) 0.2404(9)
C16 C 0.1914(5) 0.500(2) 0.1335(9)
N1 N 0.1587(4) 0.510(1) 0.1666(8)
C17 C 0.1333(4) 0.580(2) 0.120(1)
C18 C 0.0968(4) 0.576(2) 0.1418(9)
N2 N 0.0835(4) 0.463(1) 0.1481(8)
C19 C 0.0669(4) 0.422(2) 0.0766(9)
C20 C 0.0571(4) 0.462(2) 0.1999(9)
S2 S 0.1386(1) 0.3272(4) 0.3479(2)
O2 O 0.1334(2) 0.2750(8) 0.2671(5)
Li2 Li 0.1232(6) 0.148(2) 0.207(1)
C21 C 0.1264(4) 0.250(1) 0.4141(8)
C22 C 0.0916(4) 0.265(1) 0.4363(8)
C23 C 0.0698(4) 0.355(1) 0.4144(8)
C24 C 0.0369(5) 0.369(2) 0.4344(9)
C25 C 0.0241(5) 0.292(2) 0.4836(9)
C26 C 0.0447(4) 0.204(1) 0.5073(9)
C27 C 0.0776(4) 0.191(2) 0.4846(8)
C28 C 0.1460(4) 0.143(1) 0.4385(8)
C29 C 0.1854(4) 0.325(2) 0.368(1)
C30 C 0.2021(6) 0.353(2) 0.434(1)
C31 C 0.2391(7) 0.356(2) 0.445(2)
C32 C 0.2567(8) 0.320(2) 0.388(2)
C33 C 0.2415(8) 0.291(3) 0.326(1)
C34 C 0.2045(5) 0.294(2) 0.313(1)
C35 C 0.1790(5) -0.021(1) 0.2728(9)
C36 C 0.1511(5) -0.072(1) 0.1551(8)
N3 N 0.1460(4) -0.014(1) 0.2247(8)
C37 C 0.1186(4) -0.071(2) 0.2609(9)
C38 C 0.0829(4) -0.050(1) 0.2207(9)
N4 N 0.0743(3) 0.068(1) 0.2135(8)
C39 C 0.0493(5) 0.088(2) 0.1504(9)
C40 C 0.0606(4) 0.112(2) 0.2783(9)
H1 H 0.07520 0.08060 -0.02760
H2 H 0.01980 0.05510 -0.09000
H3 H -0.00330 0.19040 -0.17480
H4 H 0.02850 0.34380 -0.19710
H5 H 0.08550 0.37000 -0.13290
H6 H 0.16410 0.35140 -0.02160
H7 H 0.12940 0.41650 -0.04110
H8 H 0.14550 0.34990 -0.10210
H9 H 0.17640 0.11110 -0.06820
H10 H 0.23590 0.07520 -0.06910
H11 H 0.27720 0.11150 0.03990
H12 H 0.25450 0.16320 0.14510
H13 H 0.19540 0.20650 0.14710
H14 H 0.14680 0.57650 0.26400
H15 H 0.17710 0.63940 0.23250
H16 H 0.18410 0.52520 0.27120
H17 H 0.18700 0.46340 0.08680
H18 H 0.20780 0.45740 0.16530
H19 H 0.20080 0.57170 0.12660
H20 H 0.14130 0.65460 0.12300
H21 H 0.13240 0.55470 0.06990
H22 H 0.08160 0.61500 0.10540
H23 H 0.09680 0.61230 0.18840
H24 H 0.08350 0.42190 0.04170
H25 H 0.04780 0.46910 0.05920
H26 H 0.05860 0.34850 0.08230
H27 H 0.06730 0.48820 0.24700
H28 H 0.04890 0.38810 0.20480
H29 H 0.03810 0.50870 0.18170
H30 H 0.07850 0.41020 0.38370
H31 H 0.02280 0.42930 0.41540
H32 H 0.00160 0.30120 0.49980
H33 H 0.03640 0.15100 0.53990
H34 H 0.09140 0.12900 0.50260
H35 H 0.16830 0.14340 0.42060
H36 H 0.13280 0.08080 0.41880
H37 H 0.14900 0.13910 0.49110
H38 H 0.18900 0.37110 0.47330
H39 H 0.25120 0.38260 0.49060
H40 H 0.28170 0.31740 0.39610
H41 H 0.25480 0.26700 0.28810
H42 H 0.19290 0.27370 0.26570
H43 H 0.17670 0.01590 0.31840
H44 H 0.19700 0.01390 0.24930
H45 H 0.18480 -0.09670 0.28220
H46 H 0.13000 -0.06920 0.12220
H47 H 0.15720 -0.14750 0.16560
H48 H 0.16940 -0.03690 0.13260
H49 H 0.12320 -0.14910 0.26140
H50 H 0.11920 -0.04510 0.31040
H51 H 0.06600 -0.08570 0.24720
H52 H 0.08200 -0.08180 0.17240
H53 H 0.05790 0.05940 0.10710
H54 H 0.04550 0.16580 0.14480
H55 H 0.02780 0.05240 0.15710
H56 H 0.07700 0.09890 0.32090
H57 H 0.03900 0.07610 0.28460
H58 H 0.05680 0.18960 0.27230
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.12
N 0.68
O 0.68
S 1.02
|
1100291.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 15:36:33 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176973 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100291.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_1100291
loop_
_publ_author_name
'Marsch, Michael'
'Harms, Klaus'
'Massa, Werner'
'Boche, Gernot'
_publ_section_title
;
Crystal Structure of the \h^1^-Allyl-Grignard Compound Bis(allylmagnesium
chloride-TMEDA)
;
_journal_coden_ASTM ACIEAY
_journal_issue 7
_journal_name_full
;
Angewandte Chemie, International Edition in English
;
_journal_page_first 696
_journal_page_last 697
_journal_paper_doi 10.1002/anie.198706961
_journal_volume 26
_journal_year 1987
_chemical_formula_sum 'C18 H42 Cl2 Mg2 N4'
_symmetry_cell_setting monoclinic
_symmetry_Int_Tables_number 14
_symmetry_space_group_name_H-M 'P 21/n'
_cell_angle_alpha 90
_cell_angle_beta 92.58(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 8.445(1)
_cell_length_b 11.020(1)
_cell_length_c 13.504(1)
_cod_database_code 1100291
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
|
1100292.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 08:31:07 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176912 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100292.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_1100292
loop_
_publ_author_name
'Harms, K.'
'Jones, P. G.'
'Sheldrick, G. M.'
'Tietze, L. F.'
'Uzar, H. C.'
_publ_section_title
;
Methyl (1S,5S,6S,7R)-6-formyl-7-methyl-2,8-dioxabicyclo[3.3.1]non-3-ene-4-carboxylate
;
_journal_coden_ASTM ACBCAR
_journal_issue 12
_journal_name_full
;
Acta Crystallographica, Section B: Structural Crystallography
and Crystal Chemistry
;
_journal_page_first 3156
_journal_page_last 3157
_journal_paper_doi 10.1107/S0567740880011120
_journal_volume 36
_journal_year 1980
_chemical_formula_sum 'C11 H14 O5'
_space_group_IT_number 19
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 19
_symmetry_space_group_name_Hall 'P 2ac 2ab'
_symmetry_space_group_name_H-M 'P 21 21 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.116(4)
_cell_length_b 9.684(4)
_cell_length_c 13.998(6)
_cod_database_code 1100292
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,1/2+y,1/2-z
4 1/2-x,-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.59450 0.71410 0.69950
C2 C 0.53840 0.80360 0.63280
H2 H 0.45900 0.76990 0.58760
C3 C 0.58550 0.93590 0.62500
C4 C 0.70710 0.99330 0.69500
H4 H 0.69020 1.09120 0.69980
C5 C 0.68120 0.91710 0.78900
H5 H 0.57090 0.93150 0.81160
H51 H 0.75810 0.94970 0.83600
C6 C 0.70960 0.76770 0.76970
H6 H 0.69080 0.72100 0.82920
O7 O 0.87140 0.74000 0.74130
C8 C 0.92510 0.81300 0.65650
H8 H 0.86730 0.78290 0.60040
C9 C 0.88820 0.96700 0.66350
H9 H 0.96040 1.00430 0.71120
C10 C 0.92080 1.03840 0.57040
H10 H 0.93100 1.13720 0.57130
O11 O 0.93500 0.98160 0.49560
C12 C 1.10650 0.78280 0.64760
H12 H 1.14720 0.82830 0.59140
H121 H 1.12390 0.68510 0.64190
H122 H 1.16420 0.81680 0.70270
C13 C 0.51800 1.02670 0.55120
O14 O 0.56100 1.14470 0.54070
O15 O 0.40180 0.96730 0.49730
C16 C 0.32900 1.05290 0.42480
H16 H 0.25190 0.99850 0.38880
H161 H 0.41140 1.08940 0.38260
H162 H 0.27190 1.12760 0.45540
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
|