file_name stringlengths 11 11 | content stringlengths 1.16k 56.6M |
|---|---|
1100393.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-06 02:15:26 +0200 (Sun, 06 Mar 2016) $
#$Revision: 177941 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100393.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_1100393
loop_
_publ_author_name
'R\"ubenstahl, T.'
'Weller, F.'
'Harms, K.'
'Dehnicke, K.'
'Fenske, D.'
'Baum, G.'
_publ_section_title
;
Phosphaniminato-Komplexe des Titans. Synthese und Kristallstrukturen
von CpTiCl2(NPMe~3~), [TiCl~3~(NPMe~3~)]~2~, [Ti~2~Cl~5~(NPMe~2~Ph)~3~]
und [Ti~3~Cl~6~(NPMe~3~)~5~][BPh~4~]
;
_journal_coden_ASTM ZAACAB
_journal_issue 10
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 1741
_journal_page_last 1749
_journal_paper_doi 10.1002/zaac.19946201014
_journal_volume 620
_journal_year 1994
_chemical_formula_sum 'C25 H35 Cl7 N3 P3 Ti2'
_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 12.210(6)
_cell_length_b 14.075(4)
_cell_length_c 21.393(6)
_cod_database_code 1100393
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,y,1/2+z
3 1/2+x,-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
Ti1 Ti 0.9431(1) 0.2381(1) 0.8410(1)
Cl1 Cl 0.9932(1) 0.0789(1) 0.8298(1)
Cl2 Cl 0.8023(1) 0.3363(1) 0.8038(1)
Cl3? Cl 1.0363(1) 0.2673(1) 0.7463(1)
Ti2 Ti 0.9294(1) 0.2559(1) 0.9828(1)
Cl4 Cl 1.0870(1) 0.1770(1) 1.0134(1)
Cl5 Cl 0.9056(1) 0.4179(1) 0.9964(1)
N1 N 0.8493(3) 0.2008(3) 0.9131(2)
N2 N 1.0322(3) 0.2997(3) 0.8947(2)
P1 P 0.7466(1) 0.1288(1) 0.9166(1)
C1 C 0.7022(5) 0.0965(4) 0.8399(3)
C2 C 0.7828(5) 0.0220(4) 0.9586(3)
C3 C 0.6283(4) 0.1810(4) 0.9533(3)
C4 C 0.5533(5) 0.1250(5) 0.9852(3)
C5 C 0.4575(5) 0.1672(5) 1.0084(3)
C6 C 0.4388(5) 0.2614(5) 1.0023(3)
C7 C 0.5140(6) 0.3184(5) 0.9713(3)
C8 C 0.6091(5) 0.2771(4) 0.9460(3)
P2 P 1.1337(1) 0.3727(1) 0.8886(1)
C9 C 1.1810(5) 0.4167(5) 0.9622(3)
C10 C 1.0963(5) 0.4739(4) 0.8443(3)
C11 C 1.2511(4) 0.3159(3) 0.8543(2)
C12 C 1.2618(5) 0.2168(4) 0.8598(3)
C13 C 1.3549(5) 0.1732(4) 0.8351(3)
C14 C 1.4339(5) 0.2237(5) 0.8050(3)
C15 C 1.4232(5) 0.3223(5) 0.7998(3)
C16 C 1.3326(5) 0.3678(4) 0.8246(3)
N3 N 0.8455(4) 0.2202(3) 1.0452(2)
P3 P 0.7951(1) 0.2247(1) 1.1139(1)
C17 C 0.6680(5) 0.2865(5) 1.1172(3)
C18 C 0.8883(6) 0.2846(6) 1.1647(3)
C19 C 0.7766(5) 0.1089(4) 1.1449(3)
C20 C 0.6810(5) 0.0793(4) 1.1734(3)
C21 C 0.6711(5) -0.0140(5) 1.1967(3)
C22 C 0.7597(7) -0.0744(5) 1.1925(3)
C23 C 0.8560(7) -0.0466(6) 1.1649(4)
C24 C 0.8637(6) 0.0442(6) 1.1412(4)
C25 C 0.7431(15) 0.6066(9) 0.6601(7)
Cl6 Cl 0.7984(4) 0.6939(3) 0.6247(2)
Cl7 Cl 0.6455(4) 0.5595(3) 0.6261(2)
Cl8? Cl 0.8554(7) 0.5231(4) 0.6756(3)
H1 H 0.7619(5) 0.0679(4) 0.8175(3)
H2 H 0.6779(5) 0.1522(4) 0.8180(3)
H3 H 0.6428(5) 0.0520(4) 0.8429(3)
H4 H 0.8069(5) 0.0383(4) 0.9999(3)
H5 H 0.8408(5) -0.0102(4) 0.9369(3)
H6 H 0.7201(5) -0.0189(4) 0.9612(3)
H7 H 0.5663(5) 0.0605(5) 0.9911(3)
H8 H 0.4058(5) 0.1296(5) 1.0285(3)
H9 H 0.3754(5) 0.2881(5) 1.0188(3)
H10 H 0.5016(6) 0.3833(5) 0.9674(3)
H11 H 0.6591(5) 0.3145(4) 0.9243(3)
H12 H 1.2025(5) 0.3643(5) 0.9883(3)
H13 H 1.1233(5) 0.4515(5) 0.9823(3)
H14 H 1.2427(5) 0.4578(5) 0.9557(3)
H15 H 1.0701(5) 0.4542(4) 0.8041(3)
H16 H 1.1590(5) 0.5143(4) 0.8391(3)
H17 H 1.0396(5) 0.5081(4) 0.8658(3)
H18 H 1.2080(5) 0.1810(4) 0.8796(3)
H19 H 1.3631(5) 0.1078(4) 0.8392(3)
H20 H 1.4944(5) 0.1930(5) 0.7880(3)
H21 H 1.4771(5) 0.3575(5) 0.7796(3)
H22 H 1.3263(5) 0.4334(4) 0.8213(3)
H23 H 0.6772(5) 0.3493(5) 1.1006(3)
H24 H 0.6440(5) 0.2906(5) 1.1599(3)
H25 H 0.6143(5) 0.2529(5) 1.0930(3)
H26 H 0.9006(6) 0.3479(6) 1.1496(3)
H27 H 0.9565(6) 0.2507(6) 1.1658(3)
H28 H 0.8579(6) 0.2874(6) 1.2061(3)
H29 H 0.6226(5) 0.1213(4) 1.1772(3)
H30 H 0.6059(5) -0.0344(5) 1.2147(3)
H31 H 0.7541(7) -0.1355(5) 1.2088(3)
H32 H 0.9150(7) -0.0882(6) 1.1622(4)
H33 H 0.9286(6) 0.0631(6) 1.1221(4)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
P 1.05
Ti 1.31
|
1100394.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-06 02:15:26 +0200 (Sun, 06 Mar 2016) $
#$Revision: 177941 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100394.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_1100394
loop_
_publ_author_name
'R\"ubenstahl, T.'
'Weller, F.'
'Harms, K.'
'Dehnicke, K.'
'Fenske, D.'
'Baum, G.'
_publ_section_title
;
Phosphaniminato-Komplexe des Titans. Synthese und Kristallstrukturen
von CpTiCl2(NPMe~3~), [TiCl~3~(NPMe~3~)]~2~, [Ti~2~Cl~5~(NPMe~2~Ph)~3~]
und [Ti~3~Cl~6~(NPMe~3~)~5~][BPh~4~]
;
_journal_coden_ASTM ZAACAB
_journal_issue 10
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 1741
_journal_page_last 1749
_journal_paper_doi 10.1002/zaac.19946201014
_journal_volume 620
_journal_year 1994
_chemical_formula_sum 'C39 H65 B Cl6 N5 P5 Ti3'
_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 93.28(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 14.952(2)
_cell_length_b 23.354(2)
_cell_length_c 15.558(2)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_original_formula_sum 'C39 H65 B1 Cl6 N5 P5 Ti3'
_cod_database_code 1100394
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
Ti1 Ti 0.1461(1) -0.0133(1) 0.7590(2)
Ti2 Ti 0.3190(2) -0.0441(1) 0.6940(1)
Ti3 Ti 0.2990(2) 0.0621(1) 0.7894(2)
Cl1 Cl 0.0169(2) 0.0083(1) 0.6804(2)
Cl2 Cl 0.0700(2) -0.0567(1) 0.8644(2)
Cl3 Cl 0.3426(2) -0.0561(1) 0.5503(2)
Cl4 Cl 0.4023(2) -0.1222(1) 0.7333(2)
Cl5 Cl 0.3176(2) 0.1535(1) 0.7401(2)
Cl6 Cl 0.3756(2) 0.0814(1) 0.9181(2)
P1 P 0.1345(2) -0.1490(2) 0.6525(2)
P2 P 0.5241(2) 0.0355(2) 0.7093(2)
P3 P 0.1059(2) 0.1198(2) 0.8813(2)
P4 P 0.3027(2) -0.0576(2) 0.9042(2)
P5 P 0.2076(2) 0.0604(1) 0.5895(2)
N1 N 0.1803(6) -0.0927(4) 0.6865(6)
N2 N 0.4232(5) 0.0218(4) 0.7234(5)
N3 N 0.1607(5) 0.0743(4) 0.8296(5)
N4 N 0.2751(5) -0.0228(3) 0.8148(5)
N5 N 0.2345(4) 0.0276(3) 0.6793(5)
C1 C 0.059(1) -0.1343(6) 0.5643(9)
C2 C 0.074(1) -0.1850(6) 0.7314(9)
C3 C 0.213(1) -0.1994(6) 0.617(1)
C4 C 0.5868(7) 0.0422(6) 0.8091(7)
C5 C 0.5342(8) 0.1003(5) 0.6519(8)
C6 C 0.5753(8) -0.0193(5) 0.6495(8)
C7 C 0.0585(9) 0.1737(5) 0.8150(9)
C8 C 0.0163(9) 0.0856(6) 0.9303(9)
C9 C 0.174(1) 0.1546(8) 0.963(1)
C10 C 0.4214(7) -0.0596(5) 0.9309(7)
C11 C 0.2662(8) -0.1301(5) 0.9010(8)
C12 C 0.2520(8) -0.0258(6) 0.9968(6)
C13 C 0.3029(7) 0.0903(5) 0.5389(7)
C14 C 0.1485(7) 0.0166(5) 0.5096(6)
C15 C 0.1352(7) 0.1195(4) 0.6045(7)
H1 H 0.033(1) -0.1709(6) 0.5500(9)
H2 H 0.013(1) -0.1085(6) 0.5800(9)
H3 H 0.087(1) -0.1193(6) 0.5154(9)
H4 H 0.048(1) -0.2224(6) 0.7262(9)
H5 H 0.120(1) -0.1850(6) 0.7772(9)
H6 H 0.029(1) -0.1575(6) 0.7437(9)
H7 H 0.185(1) -0.2316(6) 0.588(1)
H8 H 0.262(1) -0.1860(6) 0.585(1)
H9 H 0.236(1) -0.2106(6) 0.674(1)
H10 H 0.6470(7) 0.0516(6) 0.7961(7)
H11 H 0.5641(7) 0.0710(6) 0.8461(7)
H12 H 0.5863(7) 0.0057(6) 0.8375(7)
H13 H 0.5959(8) 0.1114(5) 0.6508(8)
H14 H 0.5099(8) 0.0945(5) 0.5941(8)
H15 H 0.5012(8) 0.1300(5) 0.6787(8)
H16 H 0.6380(8) -0.0142(5) 0.6414(8)
H17 H 0.5669(8) -0.0532(5) 0.6831(8)
H18 H 0.5434(8) -0.0232(5) 0.5945(8)
H19 H 0.0192(9) 0.1994(5) 0.8427(9)
H20 H 0.1124(9) 0.1936(5) 0.8021(9)
H21 H 0.0293(9) 0.1598(5) 0.7625(9)
H22 H 0.0003(9) 0.1117(6) 0.9745(9)
H23 H -0.0353(9) 0.0777(6) 0.8927(9)
H24 H 0.0379(9) 0.0505(6) 0.9563(9)
H25 H 0.146(1) 0.1874(8) 0.987(1)
H26 H 0.156(1) 0.1207(8) 0.993(1)
H27 H 0.238(1) 0.1588(8) 0.970(1)
H28 H 0.4410(7) -0.0205(5) 0.9305(7)
H29 H 0.4321(7) -0.0752(5) 0.9876(7)
H30 H 0.4539(7) -0.0814(5) 0.8907(7)
H31 H 0.2782(8) -0.1424(5) 0.9594(8)
H32 H 0.2026(8) -0.1281(5) 0.8887(8)
H33 H 0.2918(8) -0.1569(5) 0.8627(8)
H34 H 0.2781(8) 0.0115(6) 1.0049(6)
H35 H 0.1881(8) -0.0223(6) 0.9882(6)
H36 H 0.2663(8) -0.0489(6) 1.0467(6)
H37 H 0.3501(7) 0.0630(5) 0.5326(7)
H38 H 0.2822(7) 0.1041(5) 0.4832(7)
H39 H 0.3250(7) 0.1217(5) 0.5737(7)
H40 H 0.1751(7) -0.0198(5) 0.4977(6)
H41 H 0.0935(7) 0.0106(5) 0.5373(6)
H42 H 0.1365(7) 0.0370(5) 0.4567(6)
H43 H 0.1184(7) 0.1396(4) 0.5522(7)
H44 H 0.0828(7) 0.1029(4) 0.6274(7)
H45 H 0.1625(7) 0.1457(4) 0.6456(7)
C16 C 0.3643(7) 0.2373(3) 0.4113(4)
C17 C 0.4273(7) 0.1942(3) 0.4001(4)
C18 C 0.5027(7) 0.1898(3) 0.4568(4)
C19 C 0.5150(7) 0.2285(3) 0.5248(4)
C20 C 0.4521(7) 0.2715(3) 0.5361(4)
C21 C 0.3767(7) 0.2759(3) 0.4793(4)
C22 C 0.2555(6) 0.1826(5) 0.2874(8)
C23 C 0.3116(6) 0.1694(5) 0.2216(8)
C24 C 0.2999(6) 0.1184(5) 0.1758(8)
C25 C 0.2321(6) 0.0804(5) 0.1959(8)
C26 C 0.1760(6) 0.0936(5) 0.2617(8)
C27 C 0.1877(6) 0.1447(5) 0.3075(8)
C28 C 0.1805(6) 0.2596(3) 0.3961(7)
C29 C 0.1722(6) 0.2434(3) 0.4816(7)
C30 C 0.0947(6) 0.2570(3) 0.5230(7)
C31 C 0.0254(6) 0.2868(3) 0.4789(7)
C32 C 0.0337(6) 0.3030(3) 0.3935(7)
C33 C 0.1112(6) 0.2894(3) 0.3520(7)
C34 C 0.2864(6) 0.2999(7) 0.2752(6)
C35 C 0.3179(6) 0.3518(7) 0.3095(6)
C36 C 0.3236(6) 0.3996(7) 0.2563(6)
C37 C 0.2978(6) 0.3955(7) 0.1689(6)
C38 C 0.2664(6) 0.3436(7) 0.1347(6)
C39 C 0.2606(6) 0.2958(7) 0.1878(6)
B1 B 0.2715(9) 0.2433(6) 0.3420(9)
H46 H 0.4187(7) 0.1676(3) 0.3533(4)
H47 H 0.5460(7) 0.1602(3) 0.4491(4)
H48 H 0.5669(7) 0.2254(3) 0.5639(4)
H49 H 0.4606(7) 0.2981(3) 0.5829(4)
H50 H 0.3334(7) 0.3055(3) 0.4871(4)
H51 H 0.3583(6) 0.1955(5) 0.2077(8)
H52 H 0.3385(6) 0.1093(5) 0.1305(8)
H53 H 0.2240(6) 0.0453(5) 0.1644(8)
H54 H 0.1293(6) 0.0675(5) 0.2756(8)
H55 H 0.1491(6) 0.1537(5) 0.3528(8)
H56 H 0.2199(6) 0.2228(3) 0.5119(7)
H57 H 0.0890(6) 0.2458(3) 0.5818(7)
H58 H -0.0280(6) 0.2961(3) 0.5074(7)
H59 H -0.0140(6) 0.3235(3) 0.3632(7)
H60 H 0.1169(6) 0.3006(3) 0.2932(7)
H61 H 0.3356(6) 0.3546(7) 0.3696(6)
H62 H 0.3453(6) 0.4353(7) 0.2799(6)
H63 H 0.3018(6) 0.4284(7) 0.1324(6)
H64 H 0.2390(6) 0.2600(7) 0.1643(6)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
Cl 0.99
N 0.72
P 1.05
Ti 1.25
|
1100395.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 22:46:27 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177575 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100395.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_1100395
loop_
_publ_author_name
'Boche, Gernot'
'Harms, Klaus'
'Marsch, Michael'
'Schubert, Frank'
_publ_section_title
;
{6 Lithio(trimethylsilyl)diazomethane ·
2 Lithio[4,5-bis(trimethylsilyl)triazene] · 7 Diethyl Ether}:
The First X-Ray Structure Analysis of a Lithiated Diazoalkane
;
_journal_coden_ASTM CHBEAM
_journal_issue 11
_journal_name_full 'Chemische Berichte'
_journal_page_first 2193
_journal_page_last 2195
_journal_paper_doi 10.1002/cber.1491271118
_journal_volume 127
_journal_year 1994
_chemical_formula_sum 'C68 H160 Li8 N18 O7 Si10'
_space_group_IT_number 12
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-C 2y'
_symmetry_space_group_name_H-M 'C 1 2/m 1'
_cell_angle_alpha 90
_cell_angle_beta 101.92(3)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 23.356(5)
_cell_length_b 16.078(3)
_cell_length_c 15.402(3)
_cod_original_sg_symbol_H-M 'C 2/m'
_cod_database_code 1100395
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 -x,-y,-z
6 x,-y,z
7 -1/2-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
Si1 Si 0.36032(8) 0.9879(8) 0.68656(14)
C1 C 0.3378(5) 0.8803(7) 0.7024(8)
H1 H 0.3716(5) 0.8466(7) 0.7040(8)
H2 H 0.3263(5) 0.8773(7) 0.7583(8)
H3 H 0.3066(5) 0.8608(7) 0.6569(8)
C2 C 0.3046(4) 1.0633(8) 0.7090(8)
H4 H 0.3103(4) 0.8795(8) 0.6966(8)
H5 H 0.2665(4) 1.0463(8) 0.6788(8)
H6 H 0.3081(4) 1.0561(8) 0.7714(8)
C3 C 0.4286(3) 1.0117(15) 0.7678(5)
H7 H 0.4561(3) 0.9695(15) 0.7612(5)
H8 H 0.4455(3) 1.0650(15) 0.7625(5)
H9 H 0.4185(3) 1.0001(15) 0.8246(5)
Si2 Si 0.25402(8) 1.0103(14) 0.4522(2)
C4 C 0.2311(5) 1.1195(8) 0.4768(8)
H10 H 0.2430(5) 1.1377(8) 0.5364(8)
H11 H 0.2489(5) 1.1532(8) 0.4394(8)
H12 H 0.1898(5) 1.1236(8) 0.4591(8)
C5 C 0.2174(6) 0.9344(10) 0.5118(10)
H13 H 0.2141(6) 0.9781(10) 0.5521(10)
H14 H 0.1800(6) 1.0772(10) 0.4762(10)
H15 H 0.2322(6) 1.1139(10) 0.5441(10)
C6 C 0.2297(3) 0.9904(24) 0.3332(5)
H16 H 0.2402(3) 0.9363(24) 0.3267(5)
H17 H 0.1885(3) 0.9997(24) 0.3157(5)
H18 H 0.2478(3) 1.0267(24) 0.2961(5)
N1 N 0.4259(2) 1.00000 0.4681(2)
N2 N 0.3700(2) 1.00000 0.4261(3)
N3 N 0.4288(2) 1.00000 0.5563(3)
C7 C 0.3734(2) 1.00000 0.5724(3)
C8 C 0.3357(2) 1.00000 0.4889(3)
Li1 Li 0.5142(3) 1.00000 0.6152(5)
Si3 Si 0.47014(6) 0.69804(8) 0.78208(9)
C9 C 0.4174(4) 0.6393(5) 0.7008(5)
H19 H 0.3978(24) 0.5940(29) 0.7232(8)
H20 H 0.433(1) 0.6203(39) 0.6512(25)
H21 H 0.3901(16) 0.6835(13) 0.6818(35)
C10 C 0.4350(4) 0.7427(5) 0.8701(5)
H22 H 0.4304(32) 0.6924(9) 0.9016(31)
H23 H 0.3994(13) 0.7542(45) 0.8281(10)
H24 H 0.4445(18) 0.7866(33) 0.9131(36)
C11 C 0.5277(4) 0.6275(5) 0.8414(6)
H25 H 0.5169(6) 0.5726(19) 0.8570(49)
H26 H 0.5549(22) 0.6512(15) 0.8906(34)
H27 H 0.5457(21) 0.6244(40) 0.7909(19)
N4 N 0.52590(13) 0.8420(2) 0.7179(2)
N5 N 0.55029(13) 0.9058(2) 0.7036(2)
C12 C 0.5016(3) 0.7788(3) 0.7304(4)
Li2 Li 0.5764(4) 1.00000 0.7927(6)
Li3 Li 0.3665(3) 0.9150(4) 0.3176(4)
N6 N 0.7019(2) 1.00000 0.8433(3)
C13 C 0.7413(3) 1.00000 0.9076(5)
N7 N 0.6621(2) 1.00000 0.7806(3)
Si4 Si 0.8051(1) 1.0206(4) 0.9889(2)
C14 C 0.8013(7) 0.9577(12) 1.0888(8)
H28 H 0.8004(7) 0.8995(12) 1.0743(8)
H29 H 0.8349(7) 0.9691(12) 1.1348(8)
H30 H 0.7664(7) 0.9722(12) 1.1090(8)
C15 C 0.8709(4) 1.00000 0.9456(7)
H31 H 0.8707(4) 1.03380 0.8942(7)
H32 H 0.9048(4) 1.01300 0.9905(7)
H33 H 0.8719(4) 0.94230 0.9298(7)
C16 C 0.8085(8) 1.1317(10) 1.0189(15)
H34 H 0.8107(8) 1.1655(10) 0.9683(15)
H35 H 0.7735(8) 1.1451(10) 1.0395(15)
H36 H 0.8420(8) 1.142(1) 1.0653(15)
O1 O 0.5708(2) 1.00000 0.9158(3)
C17 C 0.5628(6) 1.0786(8) 0.9483(8)
H37 H 0.5580(6) 1.0727(8) 1.0091(8)
H38 H 0.5269(6) 1.1022(8) 0.9142(8)
C18? C 0.3988(6) 1.0591(8) 0.0186(7)
H39 H 0.5790(6) 1.0660(8) 1.0276(7)
H40 H 0.3611(6) 1.0357(8) -0.0086(7)
C19 C 0.6106(4) 1.1359(4) 0.9481(5)
H41 H 0.6309(4) 1.1703(4) 0.9956(5)
H42 H 0.6339(4) 1.1305(4) 0.9038(5)
H43 H 0.5737(4) 1.1610(4) 0.9223(5)
H44 H 0.6018(4) 1.1885(4) 0.9719(5)
H45 H 0.6461(4) 1.1140(4) 0.9837(5)
H46 H 0.6156(4) 1.1435(4) 0.8883(5)
O2 O 0.3383(2) 0.8041(3) 0.3413(4)
C20 C 0.3138(6) 0.7470(7) 0.2664(11)
H47 H 0.3440(6) 0.7293(7) 0.2357(11)
H48 H 0.2975(6) 0.6981(7) 0.2890(11)
C21 C 0.2729(6) 0.7875(6) 0.2124(7)
H49 H 0.2528(27) 0.7504(15) 0.1673(37)
H50 H 0.2902(7) 0.8320(37) 0.1852(47)
H51 H 0.2455(23) 0.8100(49) 0.2449(13)
C22 C 0.3801(9) 0.7461(9) 0.4011(13)
H52 H 0.4038(9) 0.7204(9) 0.3636(13)
H53 H 0.3580(9) 0.7020(9) 0.4219(13)
C23? C 0.3700(21) 0.7371(18) 0.3975(19)
H54 H 0.3446(21) 0.6899(18) 0.4007(19)
H55 H 0.4058(21) 0.7205(18) 0.3798(19)
C24 C 0.4186(9) 0.7797(12) 0.4705(11)
H56 H 0.4434(9) 0.7365(12) 0.5007(11)
H57 H 0.4423(9) 0.8221(12) 0.4515(11)
H58 H 0.3963(9) 0.8036(12) 0.5101(11)
C25? C 0.3759(9) 0.7902(9) 0.4643(12)
H59 H 0.3965(9) 0.7611(9) 0.5158(12)
H60 H 0.3982(9) 0.8379(9) 0.4536(12)
H61 H 0.3385(9) 0.8080(9) 0.4740(12)
O3 O 0.4779(9) 0.50000 0.4727(14)
C26 C 0.3915(8) 0.50000 0.3462(14)
C27 C 0.4440(13) 0.4651(15) 0.4230(22)
Si1E* Si 0.36032(8) 1.0121(8) 0.68656(14)
C1E* C 0.3378(5) 1.1197(7) 0.7024(8)
C2E* C 0.3046(4) 0.9367(8) 0.7090(8)
C3E* C 0.4286(3) 0.9883(15) 0.7678(5)
Si2E* Si 0.25402(8) 0.9897(14) 0.4522(2)
C4E* C 0.2311(5) 0.8805(8) 0.4768(8)
C5E* C 0.2174(6) 1.0656(10) 0.5118(10)
C6E* C 0.2297(3) 1.0096(24) 0.3332(5)
H16E* H 0.2402(3) 1.0637(24) 0.3267(5)
H18E* H 0.2478(3) 0.9733(24) 0.2961(5)
H10E* H 0.2430(5) 0.8623(8) 0.5364(8)
H15E* H 0.2322(6) 0.8861(10) 0.5441(10)
H11E* H 0.2489(5) 0.8468(8) 0.4394(8)
H12E* H 0.1898(5) 0.8764(8) 0.4591(8)
H14E* H 0.1800(6) 0.9228(10) 0.4762(10)
H13E* H 0.2141(6) 1.0219(10) 0.5521(10)
N5A* N 0.44971(13) 0.9058(2) 0.2964(2)
Li1A* Li 0.4858(3) 1.00000 0.3848(5)
N3A* N 0.5712(2) 1.00000 0.4437(3)
N1A* N 0.5741(2) 1.00000 0.5319(2)
N2A* N 0.6300(2) 1.00000 0.5739(3)
C8A* C 0.6643(2) 1.00000 0.5111(3)
Si2A* Si 0.74598(8) 1.0103(14) 0.5478(2)
Si2D* Si 0.74598(8) 0.9897(14) 0.5478(2)
C4A* C 0.7689(5) 1.1195(8) 0.5232(8)
C4D* C 0.7689(5) 0.8805(8) 0.5232(8)
C5A* C 0.7826(6) 0.9344(10) 0.4882(10)
C5D* C 0.7826(6) 1.0656(10) 0.4882(10)
C6A* C 0.7703(3) 0.9904(24) 0.6668(5)
C6D* C 0.7703(3) 1.0096(24) 0.6668(5)
H16A* H 0.7598(3) 0.9363(24) 0.6733(5)
H16D* H 0.7598(3) 1.0637(24) 0.6733(5)
H17A* H 0.8115(3) 0.9997(24) 0.6843(5)
H18D* H 0.7522(3) 0.9733(24) 0.7039(5)
H18A* H 0.7522(3) 1.0267(24) 0.7039(5)
C7A* C 0.6266(2) 1.00000 0.4276(3)
Si1A* Si 0.63968(8) 0.9879(8) 0.31344(14)
Si1D* Si 0.63968(8) 1.0121(8) 0.31344(14)
C1A* C 0.6622(5) 0.8803(7) 0.2976(8)
C1D* C 0.6622(5) 1.1197(7) 0.2976(8)
C2A* C 0.6954(4) 1.0633(8) 0.2910(8)
C2D* C 0.6954(4) 0.9367(8) 0.2910(8)
C3A* C 0.5714(3) 1.0117(15) 0.2322(5)
C3D* C 0.5714(3) 0.9883(15) 0.2322(5)
H7A* H 0.5439(3) 0.9695(15) 0.2388(5)
H7D* H 0.5439(3) 1.0305(15) 0.2388(5)
H8A* H 0.5545(3) 1.0650(15) 0.2375(5)
H8D* H 0.5545(3) 0.9350(15) 0.2375(5)
H9A* H 0.5815(3) 1.0001(15) 0.1754(5)
H1A* H 0.6284(5) 0.8466(7) 0.2960(8)
H2A* H 0.6737(5) 0.8773(7) 0.2417(8)
H4A* H 0.6897(4) 0.8795(8) 0.3034(8)
H3A* H 0.6934(5) 0.8608(7) 0.3431(8)
H5D* H 0.7335(4) 0.9537(8) 0.3212(8)
H6D* H 0.6919(4) 0.9439(8) 0.2286(8)
H1D* H 0.6284(5) 1.1534(7) 0.2960(8)
H2D* H 0.6737(5) 1.1227(7) 0.2417(8)
H4D* H 0.6897(4) 1.1205(8) 0.3034(8)
H3D* H 0.6934(5) 1.1392(7) 0.3431(8)
H5A* H 0.7335(4) 1.0463(8) 0.3212(8)
H6A* H 0.6919(4) 1.0561(8) 0.2286(8)
H10A* H 0.7570(5) 1.1377(8) 0.4636(8)
H15A* H 0.7678(6) 1.1139(10) 0.4559(10)
H11A* H 0.7511(5) 1.1532(8) 0.5606(8)
H12A* H 0.8102(5) 1.1236(8) 0.5409(8)
H14A* H 0.8200(6) 1.0772(10) 0.5238(10)
H13D* H 0.7859(6) 1.0219(10) 0.4479(10)
H13A* H 0.7859(6) 0.9781(10) 0.4479(10)
H10D* H 0.7570(5) 0.8623(8) 0.4636(8)
H15D* H 0.7678(6) 0.8861(10) 0.4559(10)
H11D* H 0.7511(5) 0.8468(8) 0.5606(8)
H12D* H 0.8102(5) 0.8764(8) 0.5409(8)
H14D* H 0.8200(6) 0.9228(10) 0.5238(10)
Li3A* Li 0.6335(3) 0.9150(4) 0.6824(4)
N5E* N 0.55029(13) 1.0942(2) 0.7036(2)
N4E* N 0.52590(13) 1.1580(2) 0.7179(2)
C12E* C 0.5016(3) 1.2212(3) 0.7304(4)
Si3E* Si 0.47014(6) 1.30196(8) 0.78208(9)
C9E* C 0.4174(4) 1.3607(5) 0.7008(5)
H19E* H 0.3978(24) 1.4060(29) 0.7232(8)
H20E* H 0.433(1) 1.3797(39) 0.6512(25)
H21E* H 0.3901(16) 1.3165(13) 0.6818(35)
C10E* C 0.4350(4) 1.2573(5) 0.8701(5)
H22E* H 0.4304(32) 1.3076(9) 0.9016(31)
H23E* H 0.3994(13) 1.2458(45) 0.8281(10)
H24E* H 0.4445(18) 1.2134(33) 0.9131(36)
C11E* C 0.5277(4) 1.3725(5) 0.8414(6)
H25E* H 0.5169(6) 1.4274(19) 0.8570(49)
H26E* H 0.5549(22) 1.3488(15) 0.8906(34)
H27E* H 0.5457(21) 1.3756(40) 0.7909(19)
O2A* O 0.6617(2) 0.8041(3) 0.6587(4)
C20A* C 0.6862(6) 0.7470(7) 0.7336(11)
H47A* H 0.6560(6) 0.7293(7) 0.7643(11)
H48A* H 0.7025(6) 0.6981(7) 0.7110(11)
C21A* C 0.7271(6) 0.7875(6) 0.7876(7)
H49A* H 0.7472(27) 0.7504(15) 0.8327(37)
H50A* H 0.7098(7) 0.8320(37) 0.8148(47)
H51A* H 0.7545(23) 0.8100(49) 0.7551(13)
C22A* C 0.6199(9) 0.7461(9) 0.5989(13)
H52A* H 0.5962(9) 0.7204(9) 0.6364(13)
H55A* H 0.5942(21) 0.7205(18) 0.6202(19)
H53A* H 0.6420(9) 0.7020(9) 0.5781(13)
H54A* H 0.6554(21) 0.6899(18) 0.5993(19)
C24A* C 0.5814(9) 0.7797(12) 0.5295(11)
H56A* H 0.5566(9) 0.7365(12) 0.4993(11)
H57A* H 0.5577(9) 0.8221(12) 0.5485(11)
H58A* H 0.6037(9) 0.8036(12) 0.4899(11)
H59A* H 0.6035(9) 0.7611(9) 0.4842(12)
H60A* H 0.6018(9) 0.8379(9) 0.5464(12)
Li3D* Li 0.6335(3) 1.0850(4) 0.6824(4)
O2D* O 0.6617(2) 1.1959(3) 0.6587(4)
C20D* C 0.6862(6) 1.2530(7) 0.7336(11)
H47D* H 0.6560(6) 1.2707(7) 0.7643(11)
H48D* H 0.7025(6) 1.3019(7) 0.7110(11)
C21D* C 0.7271(6) 1.2125(6) 0.7876(7)
H49D* H 0.7472(27) 1.2496(15) 0.8327(37)
H50D* H 0.7098(7) 1.1680(37) 0.8148(47)
H51D* H 0.7545(23) 1.1900(49) 0.7551(13)
C22D* C 0.6199(9) 1.2539(9) 0.5989(13)
H52D* H 0.5962(9) 1.2796(9) 0.6364(13)
H55D* H 0.5942(21) 1.2795(18) 0.6202(19)
H53D* H 0.6420(9) 1.2980(9) 0.5781(13)
H54D* H 0.6554(21) 1.3101(18) 0.5993(19)
C24D* C 0.5814(9) 1.2203(12) 0.5295(11)
H56D* H 0.5566(9) 1.2635(12) 0.4993(11)
H57D* H 0.5577(9) 1.1779(12) 0.5485(11)
H58D* H 0.6037(9) 1.1964(12) 0.4899(11)
H59D* H 0.6035(9) 1.2389(9) 0.4842(12)
H60D* H 0.6018(9) 1.1621(9) 0.5464(12)
Si4E* Si 0.8051(1) 0.9794(4) 0.9889(2)
C14E* C 0.8013(7) 1.0423(12) 1.0888(8)
H28E* H 0.8004(7) 1.1005(12) 1.0743(8)
C16E* C 0.8085(8) 0.8683(10) 1.0189(15)
H34E* H 0.8107(8) 0.8345(10) 0.9683(15)
H35E* H 0.7735(8) 0.8549(10) 1.0395(15)
H36E* H 0.8420(8) 0.858(1) 1.0653(15)
H29E* H 0.8349(7) 1.0309(12) 1.1348(8)
H30E* H 0.7664(7) 1.0278(12) 1.1090(8)
H33E* H 0.8719(4) 1.05770 0.9298(7)
H31E* H 0.8707(4) 0.96620 0.8942(7)
H32E* H 0.9048(4) 0.98700 0.9905(7)
C17E* C 0.5628(6) 0.9214(8) 0.9483(8)
H37E* H 0.5580(6) 0.9273(8) 1.0091(8)
H39E* H 0.5790(6) 0.9340(8) 1.0276(7)
H38E* H 0.5269(6) 0.8978(8) 0.9142(8)
C19E* C 0.6106(4) 0.8641(4) 0.9481(5)
H41E* H 0.6309(4) 0.8297(4) 0.9956(5)
H44E* H 0.6018(4) 0.8115(4) 0.9719(5)
H42E* H 0.6339(4) 0.8695(4) 0.9038(5)
H46E* H 0.6156(4) 0.8565(4) 0.8883(5)
H43E* H 0.5737(4) 0.8390(4) 0.9223(5)
H45E* H 0.6461(4) 0.8860(4) 0.9837(5)
N5D* N 0.44971(13) 1.0942(2) 0.2964(2)
N4D* N 0.47410(13) 1.1580(2) 0.2821(2)
C12D* C 0.4984(3) 1.2212(3) 0.2696(4)
Si3D* Si 0.52986(6) 1.30196(8) 0.21792(9)
C9D* C 0.5826(4) 1.3607(5) 0.2992(5)
H19D* H 0.6022(24) 1.4060(29) 0.2768(8)
H20D* H 0.567(1) 1.3797(39) 0.3488(25)
H21D* H 0.6099(16) 1.3165(13) 0.3182(35)
C10D* C 0.5650(4) 1.2573(5) 0.1299(5)
H22D* H 0.5696(32) 1.3076(9) 0.0984(31)
H23D* H 0.6006(13) 1.2458(45) 0.1719(10)
H24D* H 0.5555(18) 1.2134(33) 0.0869(36)
C11D* C 0.4723(4) 1.3725(5) 0.1586(6)
H25D* H 0.4831(6) 1.4274(19) 0.1430(49)
H26D* H 0.4451(22) 1.3488(15) 0.1094(34)
H27D* H 0.4543(21) 1.3756(40) 0.2091(19)
Li2D* Li 0.4236(4) 1.00000 0.2073(6)
N4A* N 0.47410(13) 0.8420(2) 0.2821(2)
C12A* C 0.4984(3) 0.7788(3) 0.2696(4)
Si3A* Si 0.52986(6) 0.69804(8) 0.21792(9)
C9A* C 0.5826(4) 0.6393(5) 0.2992(5)
H19A* H 0.6022(24) 0.5940(29) 0.2768(8)
H20A* H 0.567(1) 0.6203(39) 0.3488(25)
H21A* H 0.6099(16) 0.6835(13) 0.3182(35)
C10A* C 0.5650(4) 0.7427(5) 0.1299(5)
H22A* H 0.5696(32) 0.6924(9) 0.0984(31)
H23A* H 0.6006(13) 0.7542(45) 0.1719(10)
H24A* H 0.5555(18) 0.7866(33) 0.0869(36)
C11A* C 0.4723(4) 0.6275(5) 0.1586(6)
H25A* H 0.4831(6) 0.5726(19) 0.1430(49)
H26A* H 0.4451(22) 0.6512(15) 0.1094(34)
H27A* H 0.4543(21) 0.6244(40) 0.2091(19)
N7D* N 0.3379(2) 1.00000 0.2194(3)
Li3E* Li 0.3665(3) 1.0850(4) 0.3176(4)
O2E* O 0.3383(2) 1.1959(3) 0.3413(4)
C20E* C 0.3138(6) 1.2530(7) 0.2664(11)
H47E* H 0.3440(6) 1.2707(7) 0.2357(11)
H48E* H 0.2975(6) 1.3019(7) 0.2890(11)
C21E* C 0.2729(6) 1.2125(6) 0.2124(7)
H49E* H 0.2528(27) 1.2496(15) 0.1673(37)
H50E* H 0.2902(7) 1.1680(37) 0.1852(47)
H51E* H 0.2455(23) 1.1900(49) 0.2449(13)
C22E* C 0.3801(9) 1.2539(9) 0.4011(13)
H52E* H 0.4038(9) 1.2796(9) 0.3636(13)
H55E* H 0.4058(21) 1.2795(18) 0.3798(19)
H53E* H 0.3580(9) 1.2980(9) 0.4219(13)
H54E* H 0.3446(21) 1.3101(18) 0.4007(19)
C24E* C 0.4186(9) 1.2203(12) 0.4705(11)
H56E* H 0.4434(9) 1.2635(12) 0.5007(11)
H57E* H 0.4423(9) 1.1779(12) 0.4515(11)
H58E* H 0.3963(9) 1.1964(12) 0.5101(11)
H59E* H 0.3965(9) 1.2389(9) 0.5158(12)
H60E* H 0.3982(9) 1.1621(9) 0.4536(12)
N6D* N 0.2981(2) 1.00000 0.1567(3)
C13D* C 0.2587(3) 1.00000 0.0924(5)
Si4D* Si 0.1949(1) 0.9794(4) 0.0111(2)
Si4A* Si 0.1949(1) 1.0206(4) 0.0111(2)
C14A* C 0.1987(7) 0.9577(12) -0.0888(8)
C14D* C 0.1987(7) 1.0423(12) -0.0888(8)
C15A* C 0.1291(4) 1.00000 0.0544(7)
C16D* C 0.1915(8) 0.8683(10) -0.0189(15)
H28A* H 0.1996(7) 0.8995(12) -0.0743(8)
H28D* H 0.1996(7) 1.1005(12) -0.0743(8)
C16A* C 0.1915(8) 1.1317(10) -0.0189(15)
H34A* H 0.1893(8) 1.1655(10) 0.0317(15)
H35A* H 0.2265(8) 1.1451(10) -0.0395(15)
H36A* H 0.1580(8) 1.142(1) -0.0653(15)
H29D* H 0.1651(7) 1.0309(12) -0.1348(8)
H30D* H 0.2336(7) 1.0278(12) -0.1090(8)
H29A* H 0.1651(7) 0.9691(12) -0.1348(8)
H30A* H 0.2336(7) 0.9722(12) -0.1090(8)
H34D* H 0.1893(8) 0.8345(10) 0.0317(15)
H35D* H 0.2265(8) 0.8549(10) -0.0395(15)
H36D* H 0.1580(8) 0.858(1) -0.0653(15)
H31A* H 0.1293(4) 1.03380 0.1058(7)
H33D* H 0.1281(4) 1.05770 0.0702(7)
H31D* H 0.1293(4) 0.96620 0.1058(7)
H33A* H 0.1281(4) 0.94230 0.0702(7)
H32A* H 0.0952(4) 1.01300 0.0095(7)
H32D* H 0.0952(4) 0.98700 0.0095(7)
O1D* O 0.4292(2) 1.00000 0.0842(3)
C17D* C 0.4372(6) 0.9214(8) 0.0517(8)
H37D* H 0.4420(6) 0.9273(8) -0.0091(8)
H39D* H 0.4210(6) 0.9340(8) -0.0276(7)
H38D* H 0.4731(6) 0.8978(8) 0.0858(8)
C19D* C 0.3894(4) 0.8641(4) 0.0519(5)
H41D* H 0.3691(4) 0.8297(4) 0.0044(5)
H44D* H 0.3982(4) 0.8115(4) 0.0281(5)
H42D* H 0.3661(4) 0.8695(4) 0.0962(5)
H46D* H 0.3844(4) 0.8565(4) 0.1117(5)
H43D* H 0.4263(4) 0.8390(4) 0.0777(5)
H45D* H 0.3539(4) 0.8860(4) 0.0163(5)
C17A* C 0.4372(6) 1.0786(8) 0.0517(8)
H37A* H 0.4420(6) 1.0727(8) -0.0091(8)
H39A* H 0.4210(6) 1.0660(8) -0.0276(7)
H38A* H 0.4731(6) 1.1022(8) 0.0858(8)
C19A* C 0.3894(4) 1.1359(4) 0.0519(5)
H41A* H 0.3691(4) 1.1703(4) 0.0044(5)
H44A* H 0.3982(4) 1.1885(4) 0.0281(5)
H42A* H 0.3661(4) 1.1305(4) 0.0962(5)
H46A* H 0.3844(4) 1.1435(4) 0.1117(5)
H43A* H 0.4263(4) 1.1610(4) 0.0777(5)
H45A* H 0.3539(4) 1.1140(4) 0.0163(5)
H7E* H 0.4561(3) 1.0305(15) 0.7612(5)
H8E* H 0.4455(3) 0.9350(15) 0.7625(5)
H1E* H 0.3716(5) 1.1534(7) 0.7040(8)
H2E* H 0.3263(5) 1.1227(7) 0.7583(8)
H4E* H 0.3103(4) 1.1205(8) 0.6966(8)
H3E* H 0.3066(5) 1.1392(7) 0.6569(8)
H5E* H 0.2665(4) 0.9537(8) 0.6788(8)
H6E* H 0.3081(4) 0.9439(8) 0.7714(8)
O3A* O 0.5221(9) 0.50000 0.5273(14)
C27A* C 0.5560(13) 0.4651(15) 0.5770(22)
C26A* C 0.6085(8) 0.50000 0.6538(14)
C27D* C 0.5560(13) 0.5349(15) 0.5770(22)
C27E* C 0.4440(13) 0.5349(15) 0.4230(22)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.08
N 0.68
O 0.68
Si 1.20
|
1100396.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-10 12:45:22 +0200 (Thu, 10 Mar 2016) $
#$Revision: 178080 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100396.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_1100396
loop_
_publ_author_name
'Elschenbroich, Christoph'
'Isenburg, Thomas'
'Metz, Bernhard'
'Behrendt, Andreas'
'Harms, Klaus'
_publ_section_title
;
Metal \p complexes of benzene derivatives: XLIII1. Intramolecular
interactions between bis(benzene) chromium and cymantrene units
in di- and tri-nuclear species containing PMe~2~ spacers, as studied
by CV and EPR
;
_journal_coden_ASTM JORCAI
_journal_issue 2
_journal_name_full 'Journal of Organometallic Chemistry'
_journal_page_first 153
_journal_page_last 165
_journal_paper_doi 10.1016/0022-328x(94)85020-8
_journal_volume 481
_journal_year 1994
_chemical_formula_sum 'C32 H36 Cr Mn2 O4 P2'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 109.44(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 14.171(3)
_cell_length_b 8.407(1)
_cell_length_c 13.671(3)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_original_formula_sum 'C32 H36 Cr1 Mn2 O4 P2'
_cod_database_code 1100396
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
Cr1 Cr 0.50000 0.50000 0.50000
Mn1 Mn 0.18411(4) 0.07082(6) 0.41802(4)
P1 P 0.28683(6) 0.22825(11) 0.36964(7)
O1 O 0.1377(2) 0.3299(3) 0.5380(2)
O2 O 0.3459(2) -0.0488(3) 0.5978(2)
C1 C 0.3778(2) 0.3331(4) 0.4766(2)
C2 C 0.4696(3) 0.2603(4) 0.5363(3)
H1 H 0.4896(24) 0.1599(39) 0.5095(28)
C3 C 0.5333(3) 0.3325(5) 0.6259(3)
H2 H 0.5965(22) 0.2800(36) 0.6662(24)
C4 C 0.5065(3) 0.4793(5) 0.6596(3)
H3 H 0.5522(19) 0.5283(31) 0.7202(21)
C5 C 0.4173(3) 0.5540(4) 0.6018(3)
H4 H 0.3975(20) 0.6532(34) 0.6277(24)
C6 C 0.3530(2) 0.4818(4) 0.5114(3)
H5 H 0.2935(20) 0.5279(33) 0.4732(21)
C7 C 0.2247(2) 0.3858(4) 0.2794(2)
H6 H 0.1844(2) 0.4484(4) 0.3090(2)
H7 H 0.1829(2) 0.3394(4) 0.2155(2)
H8 H 0.2741(2) 0.4525(4) 0.2661(2)
C8 C 0.3628(2) 0.1317(4) 0.3031(3)
H9 H 0.3967(2) 0.0422(4) 0.3431(3)
H10 H 0.4112(2) 0.2058(4) 0.2950(3)
H11 H 0.3207(2) 0.0960(4) 0.2361(3)
C9 C 0.1056(3) -0.1510(4) 0.4018(3)
C10 C 0.0364(3) -0.0255(5) 0.3747(3)
H12 H -0.0088(23) -0.0025(38) 0.4077(25)
C11 C 0.0474(3) 0.0580(5) 0.2890(3)
H13 H 0.0087(24) 0.1397(40) 0.2587(27)
C12 C 0.1233(3) -0.0178(5) 0.2628(3)
H14 H 0.1483(25) 0.0057(41) 0.2136(27)
C13 C 0.1608(3) -0.1472(5) 0.3308(3)
H15 H 0.2203(23) -0.2230(38) 0.3349(26)
C14 C 0.1146(3) -0.2724(4) 0.4857(3)
H16 H 0.1840(3) -0.2951(4) 0.5213(3)
H17 H 0.0807(3) -0.3683(4) 0.4551(3)
H18 H 0.0848(3) -0.2310(4) 0.5340(3)
C15 C 0.1572(2) 0.2286(4) 0.4896(3)
C16 C 0.2826(3) 0.0025(4) 0.5260(3)
C1B* C 0.6222(2) 0.6669(4) 0.5234(2)
P1B* P 0.71317(6) 0.77175(11) 0.63036(7)
Mn1B* Mn 0.81589(4) 0.92918(6) 0.58198(4)
C9B* C 0.8944(3) 1.1510(4) 0.5982(3)
C10B* C 0.9636(3) 1.0255(5) 0.6253(3)
C11B* C 0.9526(3) 0.9420(5) 0.7110(3)
H12B* H 1.0088(23) 1.0025(38) 0.5923(25)
H13B* H 0.9913(24) 0.8603(40) 0.7413(27)
C12B* C 0.8767(3) 1.0178(5) 0.7372(3)
C13B* C 0.8392(3) 1.1472(5) 0.6692(3)
C14B* C 0.8854(3) 1.2724(4) 0.5143(3)
H16B* H 0.8160(3) 1.2951(4) 0.4787(3)
H17B* H 0.9193(3) 1.3683(4) 0.5449(3)
H18B* H 0.9152(3) 1.2310(4) 0.4660(3)
H14B* H 0.8517(25) 0.9943(41) 0.7864(27)
H15B* H 0.7797(23) 1.2230(38) 0.6651(26)
C15B* C 0.8428(2) 0.7714(4) 0.5104(3)
O1B* O 0.8623(2) 0.6701(3) 0.4620(2)
C16B* C 0.7174(3) 0.9975(4) 0.4740(3)
O2B* O 0.6541(2) 1.0488(3) 0.4022(2)
C7B* C 0.7753(2) 0.6142(4) 0.7206(2)
H6B* H 0.8156(2) 0.5516(4) 0.6910(2)
H7B* H 0.8171(2) 0.6606(4) 0.7845(2)
H8B* H 0.7259(2) 0.5475(4) 0.7339(2)
C8B* C 0.6372(2) 0.8683(4) 0.6969(3)
H9B* H 0.6033(2) 0.9578(4) 0.6569(3)
H10B* H 0.5888(2) 0.7942(4) 0.7050(3)
H11B* H 0.6793(2) 0.9040(4) 0.7639(3)
C2B* C 0.5304(3) 0.7397(4) 0.4637(3)
C3B* C 0.4667(3) 0.6675(5) 0.3741(3)
H1B* H 0.5104(24) 0.8401(39) 0.4905(28)
H2B* H 0.4035(22) 0.7200(36) 0.3338(24)
C4B* C 0.4935(3) 0.5207(5) 0.3404(3)
C5B* C 0.5827(3) 0.4460(4) 0.3982(3)
H3B* H 0.4478(19) 0.4717(31) 0.2798(21)
H4B* H 0.6025(20) 0.3468(34) 0.3723(24)
C6B* C 0.6470(2) 0.5182(4) 0.4886(3)
H5B* H 0.7065(20) 0.4721(33) 0.5268(21)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cr 1.35
Mn 1.35
O 0.68
P 1.05
|
1100397.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-10 12:45:22 +0200 (Thu, 10 Mar 2016) $
#$Revision: 178080 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100397.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_1100397
loop_
_publ_author_name
'Elschenbroich, Christoph'
'Isenburg, Thomas'
'Metz, Bernhard'
'Behrendt, Andreas'
'Harms, Klaus'
_publ_section_title
;
Metal \p complexes of benzene derivatives: XLIII1. Intramolecular
interactions between bis(benzene) chromium and cymantrene units
in di- and tri-nuclear species containing PMe~2~ spacers, as studied
by CV and EPR
;
_journal_coden_ASTM JORCAI
_journal_issue 2
_journal_name_full 'Journal of Organometallic Chemistry'
_journal_page_first 153
_journal_page_last 165
_journal_paper_doi 10.1016/0022-328x(94)85020-8
_journal_volume 481
_journal_year 1994
_chemical_formula_sum 'C23.48 H30.12 Cr Mn O P2'
_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 38.401(8)
_cell_length_b 38.401(8)
_cell_length_c 8.255(3)
_cod_original_sg_symbol_H-M 'R -3'
_cod_original_formula_sum 'C23.48 H30.12 Cr1 Mn1 O1 P2'
_cod_database_code 1100397
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/3+x,2/3+y,2/3+z
3 2/3+x,1/3+y,1/3+z
4 -y,x-y,z
5 -x+y,-x,z
6 1/3-y,2/3+x-y,2/3+z
7 1/3-x+y,2/3-x,2/3+z
8 2/3-y,1/3+x-y,1/3+z
9 2/3-x+y,1/3-x,1/3+z
10 -x,-y,-z
11 -1/3-x,-2/3-y,-2/3-z
12 -2/3-x,-1/3-y,-1/3-z
13 y,-x+y,-z
14 x-y,x,-z
15 -1/3+y,-2/3-x+y,-2/3-z
16 -1/3+x-y,-2/3+x,-2/3-z
17 -2/3+y,-1/3-x+y,-1/3-z
18 -2/3+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
Cr1 Cr 0.15943(3) 0.06259(3) 0.73709(13)
Mn1 Mn 0.28180(3) 0.07308(3) 0.78691(13)
P1 P 0.22563(6) 0.02014(6) 0.7089(2)
P2 P 0.25352(6) 0.09585(7) 0.9545(2)
C1 C 0.1810(2) 0.0237(2) 0.6565(8)
C2 C 0.1427(2) 0.0008(2) 0.7290(9)
H1 H 0.1393(2) -0.0174(2) 0.8107(9)
C3 C 0.1100(2) 0.0047(2) 0.6806(10)
H2 H 0.0850(2) -0.0104(2) 0.7303(10)
C4 C 0.1153(2) 0.0319(2) 0.5551(9)
H3 H 0.0937(2) 0.0348(2) 0.5222(9)
C5 C 0.1519(2) 0.0541(2) 0.4813(9)
H4 H 0.1549(2) 0.0716(2) 0.3976(9)
C6 C 0.1846(2) 0.0506(2) 0.5303(7)
H5 H 0.2093(2) 0.0661(2) 0.4798(7)
C7 C 0.2301(3) -0.0028(3) 0.5200(11)
H6 H 0.2516(12) -0.0087(17) 0.5305(29)
H7 H 0.2359(18) 0.0155(8) 0.4317(16)
H8 H 0.2054(7) -0.0272(10) 0.4994(40)
C8 C 0.2039(3) -0.0244(2) 0.8381(12)
H9 H 0.2243(5) -0.0307(12) 0.8668(68)
H10 H 0.1826(14) -0.0466(5) 0.7809(31)
H11 H 0.1933(18) -0.0192(7) 0.9346(39)
C9 C 0.3342(3) 0.0716(4) 0.7010(12)
C10 C 0.3455(2) 0.1048(3) 0.8082(15)
H12 H 0.3614(2) 0.1320(3) 0.7833(15)
C11 C 0.3277(3) 0.0884(4) 0.9583(13)
H13 H 0.3296(3) 0.1031(4) 1.0506(13)
C12 C 0.3466(3) 0.0724(3) 0.5239(13)
H14 H 0.3681(17) 0.0988(7) 0.4973(31)
H15 H 0.3240(7) 0.0656(24) 0.4544(15)
H16 H 0.3555(23) 0.0533(18) 0.5089(26)
C13 C 0.3105(3) 0.0370(3) 0.7906(16)
H17 H 0.2987(3) 0.0108(3) 0.7510(16)
C14 C 0.3072(3) 0.0475(4) 0.9479(17)
H18 H 0.2934(3) 0.0297(4) 1.0318(17)
C15 C 0.2069(2) 0.0963(2) 0.9080(8)
C16 C 0.1707(2) 0.0735(2) 0.9898(9)
H19 H 0.1699(2) 0.0570(2) 1.0741(9)
C17 C 0.1358(2) 0.0741(3) 0.9518(10)
H20 H 0.1120(2) 0.0579(3) 1.0077(10)
C18 C 0.1371(3) 0.0996(3) 0.8278(12)
H21 H 0.1141(3) 0.1005(3) 0.8008(12)
C19 C 0.1731(3) 0.1237(2) 0.7442(10)
H22 H 0.1740(3) 0.1410(2) 0.6633(10)
C20 C 0.2077(2) 0.1218(2) 0.7821(9)
H23 H 0.2313(2) 0.1374(2) 0.7244(9)
C21 C 0.2851(2) 0.1492(3) 1.0054(12)
H24 H 0.2869(19) 0.1653(3) 0.9133(32)
H25 H 0.3115(7) 0.1545(6) 1.0348(90)
H26 H 0.2733(13) 0.1557(6) 1.0947(61)
C22 C 0.2412(3) 0.0746(4) 1.1553(10)
H27 H 0.2641(9) 0.0746(23) 1.2017(40)
H28 H 0.2191(16) 0.0475(9) 1.1494(14)
H29 H 0.2338(24) 0.0904(14) 1.2218(29)
C23 C 0.2819(2) 0.1024(2) 0.6282(9)
O1 O 0.2848(2) 0.1238(2) 0.5193(6)
C24 C -0.00360 0.00600 0.40990
H30? H -0.03650 -0.01330 0.41140
H31? H 0.00360 0.03760 0.41570
C25 C 0.01340 -0.00050 0.24960
H32? H 0.01040 -0.03070 0.24810
H33? H 0.04570 0.02210 0.24190
C26 C -0.00880 0.00330 0.09930
H34? H -0.00810 0.03230 0.10310
H35? H -0.04070 -0.02100 0.10190
H36? H 0.04700 0.01440 0.55910
H37? H 0.00550 -0.03590 0.55730
H38? H 0.01210 -0.02720 -0.06480
H39? H 0.04180 0.02660 -0.06990
H40? H -0.00650 0.00140 -0.16660
H41? H -0.03510 -0.01360 0.72640
H42? H 0.00740 0.03620 0.73120
H43? H 0.01020 -0.00420 0.82560
C27? C 0.01400 -0.00390 0.56100
C28? C 0.01100 0.00080 -0.06110
C29? C -0.00200 0.00420 0.72110
C24C C -0.00600 -0.00960 0.40990
C24D C 0.00960 0.00360 0.40990
C24I* C 0.00360 -0.00600 0.59010
C24L* C 0.00600 0.00960 0.59010
C24M* C -0.00960 -0.00360 0.59010
C25C C 0.00050 0.01390 0.24960
C25D C -0.01390 -0.01340 0.24960
C26C C -0.00330 -0.01210 0.09930
C26D C 0.01210 0.00880 0.09930
C26L* C 0.00330 0.01210 -0.09930
C26M* C -0.01210 -0.00880 -0.09930
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cr 1.35
Mn 1.35
O 0.68
P 1.05
|
1100398.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-10 12:49:05 +0200 (Thu, 10 Mar 2016) $
#$Revision: 178081 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100398.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_1100398
loop_
_publ_author_name
'Li, X.-W.'
'Lorberth, J.'
'Harms, K.'
_publ_section_title
;
Asymmetric diarsines: Synthesis of dimeric
pentamethylcyclopentadienylchloroarsine, dimeric
pentamethylcyclopentadienyl(methyl)arsine and the crystal
structure of dimeric pentamethylcyclopentadienyl(methyl)arsine
;
_journal_coden_ASTM JORCAI
_journal_issue 1-2
_journal_name_full 'Journal of Organometallic Chemistry'
_journal_page_first 229
_journal_page_last 233
_journal_paper_doi 10.1016/0022-328x(94)87168-x
_journal_volume 483
_journal_year 1994
_chemical_formula_sum 'C22 H36 As2'
_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 101.07(1)
_cell_angle_beta 104.56(1)
_cell_angle_gamma 113.69(1)
_cell_formula_units_Z 1
_cell_length_a 7.345(1)
_cell_length_b 8.594(1)
_cell_length_c 10.673(1)
_cod_database_code 1100398
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
As1 As 0.15863(5) 0.98132(4) 0.01005(3)
C1 C 0.3355(6) 1.1353(4) 0.2112(3)
C2 C 0.4916(8) 1.0670(6) 0.2651(4)
H1 H 0.5776(32) 1.0719(36) 0.2089(18)
H2 H 0.4125(8) 0.9437(14) 0.2616(28)
H3 H 0.5838(31) 1.1420(24) 0.3592(10)
C3 C 0.4427(6) 1.3258(5) 0.2102(3)
C4 C 0.6026(7) 1.3822(7) 0.1415(4)
H4 H 0.5393(24) 1.3034(35) 0.0470(13)
H5 H 0.7279(29) 1.3742(52) 0.1894(26)
H6 H 0.6436(48) 1.5053(20) 0.1437(37)
C5 C 0.3819(7) 1.4247(5) 0.2794(4)
C6 C 0.4441(10) 1.6221(5) 0.3041(5)
H7 H 0.5509(57) 1.6930(8) 0.3955(19)
H8 H 0.3190(19) 1.6386(11) 0.2959(48)
H9 H 0.5020(69) 1.6609(17) 0.2368(30)
C7 C 0.2270(6) 1.3146(6) 0.3334(3)
C8 C 0.1245(9) 1.3835(9) 0.4177(5)
H10 H 0.0748(64) 1.4576(50) 0.3771(26)
H11 H 0.2276(24) 1.4548(52) 0.5101(14)
H12 H 0.0043(47) 1.2828(9) 0.4208(39)
C9 C 0.2032(6) 1.1463(5) 0.2955(3)
C10 C 0.0727(7) 0.9891(6) 0.3338(4)
H13 H 0.1439(41) 0.9161(38) 0.3446(51)
H14 H -0.0676(29) 0.9166(40) 0.2620(25)
H15 H 0.0579(69) 1.0334(6) 0.4193(28)
C11 C 0.0433(8) 0.7373(5) 0.0259(4)
H16 H -0.0354(41) 0.6478(5) -0.0650(4)
H17 H -0.0514(34) 0.7254(14) 0.0767(25)
H18 H 0.1602(7) 0.7191(15) 0.0739(26)
As1A* As -0.15863(5) 1.01868(4) -0.01005(3)
C1A* C -0.3355(6) 0.8647(4) -0.2112(3)
C2A* C -0.4916(8) 0.9330(6) -0.2651(4)
H1A* H -0.5776(32) 0.9281(36) -0.2089(18)
H2A* H -0.4125(8) 1.0563(14) -0.2616(28)
H3A* H -0.5838(31) 0.8580(24) -0.3592(10)
C3A* C -0.4427(6) 0.6742(5) -0.2102(3)
C4A* C -0.6026(7) 0.6178(7) -0.1415(4)
H4A* H -0.5393(24) 0.6966(35) -0.0470(13)
H5A* H -0.7279(29) 0.6258(52) -0.1894(26)
H6A* H -0.6436(48) 0.4947(20) -0.1437(37)
C5A* C -0.3819(7) 0.5753(5) -0.2794(4)
C6A* C -0.4441(10) 0.3779(5) -0.3041(5)
H7A* H -0.5509(57) 0.3070(8) -0.3955(19)
H8A* H -0.3190(19) 0.3614(11) -0.2959(48)
H9A* H -0.5020(69) 0.3391(17) -0.2368(30)
C7A* C -0.2270(6) 0.6854(6) -0.3334(3)
C8A* C -0.1245(9) 0.6165(9) -0.4177(5)
H10A* H -0.0748(64) 0.5424(50) -0.3771(26)
H11A* H -0.2276(24) 0.5452(52) -0.5101(14)
H12A* H -0.0043(47) 0.7172(9) -0.4208(39)
C9A* C -0.2032(6) 0.8537(5) -0.2955(3)
C10A* C -0.0727(7) 1.0109(6) -0.3338(4)
H13A* H -0.1439(41) 1.0839(38) -0.3446(51)
H14A* H 0.0676(29) 1.0834(40) -0.2620(25)
H15A* H -0.0579(69) 0.9666(6) -0.4193(28)
C11A* C -0.0433(8) 1.2627(5) -0.0259(4)
H16A* H 0.0354(41) 1.3522(5) 0.0650(4)
H17A* H 0.0514(34) 1.2746(14) -0.0767(25)
H18A* H -0.1602(7) 1.2809(15) -0.0739(26)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
As 1.21
|
1100399.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-26 15:15:42 +0200 (Fri, 26 Feb 2016) $
#$Revision: 177009 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/03/1100399.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_1100399
loop_
_publ_author_name
'Boche, Gernot'
'Hilf, Christof'
'Harms, Klaus'
'Marsch, Michael'
'Lohrenz, John C. W.'
_publ_section_title
;
Crystal Structure of the Dimeric(4-tert-Butylthiazolato)(glyme)lithium:
Carbene Character of a Formyl Anion Equivalent
;
_journal_coden_ASTM ACIEAY
_journal_issue 4
_journal_name_full
;
Angewandte Chemie, International Edition in English
;
_journal_page_first 487
_journal_page_last 489
_journal_paper_doi 10.1002/anie.199504871
_journal_volume 34
_journal_year 1995
_chemical_formula_sum 'C22 H40 Li2 N2 O4 S2'
_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 12.265
_cell_length_b 14.544
_cell_length_c 32.444
_cod_database_code 1100399
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 -1/2+x,y,-1/2-z
7 -1/2-x,-1/2+y,z
8 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 0.12781(7) 0.84476(6) 0.26929(2)
N1 N 0.0301(2) 0.88125(15) 0.33546(7)
C1 C 0.1157(2) 0.8320(2) 0.32314(9)
C2 C 0.0175(3) 0.9162(2) 0.26680(9)
H1 H -0.0091(29) 0.9397(26) 0.2416(11)
C3 C -0.0259(2) 0.9279(2) 0.30443(8)
C4 C -0.1254(2) 0.9839(2) 0.31608(9)
C5 C -0.1707(3) 1.0347(3) 0.27846(12)
H2 H -0.2342(13) 1.0702(15) 0.2865(2)
H3 H -0.1913(20) 0.9904(3) 0.2575(3)
H4 H -0.1154(8) 1.0757(14) 0.2675(5)
C6 C -0.0952(3) 1.0536(2) 0.34949(11)
H5 H -0.1599(4) 1.0871(11) 0.3579(5)
H6 H -0.0416(15) 1.0963(10) 0.3387(2)
H7 H -0.0649(18) 1.0215(3) 0.3731(3)
C7 C -0.2135(2) 0.9188(3) 0.33230(12)
H8 H -0.2787(8) 0.9537(4) 0.3388(8)
H9 H -0.1873(8) 0.8881(14) 0.3569(5)
H10 H -0.2305(15) 0.8733(11) 0.3114(3)
S2 S 0.19423(7) 0.88597(6) 0.47712(2)
N2 N 0.2782(2) 0.83169(14) 0.41080(7)
C8 C 0.1795(2) 0.8430(2) 0.42666(8)
C9 C 0.3336(3) 0.8874(2) 0.47363(9)
H11 H 0.3791(31) 0.9067(25) 0.4966(12)
C10 C 0.3647(2) 0.8562(2) 0.43631(9)
C11 C 0.4795(2) 0.8447(2) 0.42035(11)
C12 C 0.4870(3) 0.8832(4) 0.37668(15)
H12 H 0.5593(11) 0.8718(24) 0.3657(5)
H13 H 0.4732(31) 0.9488(6) 0.3772(2)
H14 H 0.4332(22) 0.8533(19) 0.3593(3)
C13 C 0.5622(3) 0.8937(3) 0.4477(2)
H15 H 0.6352(4) 0.8818(21) 0.4376(7)
H16 H 0.5557(21) 0.8711(18) 0.4757(3)
H17 H 0.5482(19) 0.9593(4) 0.4472(9)
C14 C 0.5077(3) 0.7422(3) 0.4194(2)
H18 H 0.5806(11) 0.7342(3) 0.4084(10)
H19 H 0.4558(17) 0.7100(5) 0.4021(8)
H20 H 0.5047(27) 0.7176(6) 0.4472(2)
O1 O 0.2070(2) 0.62982(13) 0.38354(7)
O2 O 0.3385(2) 0.68476(14) 0.32262(6)
C15 C 0.2773(3) 0.5648(2) 0.36462(12)
H21 H 0.2443(3) 0.5035(2) 0.36544(12)
H22 H 0.3472(3) 0.5625(2) 0.37923(12)
C16 C 0.2941(3) 0.5936(2) 0.32190(11)
H23 H 0.3446(3) 0.5516(2) 0.30804(11)
H24 H 0.2247(3) 0.5931(2) 0.30694(11)
C17 C 0.3736(4) 0.7149(3) 0.28290(12)
H25 H 0.4005(25) 0.7775(9) 0.2848(2)
H26 H 0.3127(8) 0.7127(21) 0.2638(3)
H27 H 0.4314(19) 0.6750(14) 0.2731(5)
C18 C 0.1918(3) 0.6128(2) 0.42656(12)
H28 H 0.1386(17) 0.6556(13) 0.4375(2)
H29 H 0.2606(6) 0.6208(19) 0.4409(2)
H30 H 0.1660(22) 0.5503(7) 0.43049(13)
O3 O -0.0529(2) 0.70845(14) 0.38946(7)
O4 O -0.1031(2) 0.85919(14) 0.43243(6)
C19 C -0.1495(3) 0.7100(2) 0.41371(11)
H31 H -0.1659(3) 0.6481(2) 0.42390(11)
H32 H -0.2112(3) 0.7312(2) 0.39704(11)
C20 C -0.1316(3) 0.7732(2) 0.44863(11)
H33 H -0.1981(3) 0.7783(2) 0.46518(11)
H34 H -0.0729(3) 0.7499(2) 0.46633(11)
C21 C -0.1028(3) 0.9296(3) 0.46316(12)
H35 H -0.0721(21) 0.9855(6) 0.4517(3)
H36 H -0.0592(19) 0.9099(8) 0.4865(4)
H37 H -0.1770(4) 0.9413(14) 0.4722(6)
C22 C -0.0641(3) 0.6588(2) 0.35200(13)
H38 H 0.0031(9) 0.6630(17) 0.3364(4)
H39 H -0.1234(16) 0.6848(13) 0.3360(4)
H40 H -0.0798(23) 0.5949(5) 0.35805(13)
Li1 Li 0.2350(4) 0.7593(3) 0.36059(13)
Li2 Li 0.0267(4) 0.8333(3) 0.39290(13)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.48
N 0.68
O 0.68
S 1.02
|
1100400.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-06 22:02:10 +0200 (Sun, 06 Mar 2016) $
#$Revision: 177964 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100400.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_1100400
loop_
_publ_author_name
'Reichardt, Christian'
'Harms, Klaus'
'Kinzel, Manuela'
'Sch\"afer, Gerhard'
'Stein, J\"org'
'Wo\<cadlo, Sigrid'
_publ_section_title
;
Chiral polymethine dyes, IV. Synthesis, absolute configuration,
spectroscopic and chiroptical properties of chiral tri- and
pentamethinium cyanine dyes with 1,2,3,4-tetrahydro-6-methylquinolyl
end groups
;
_journal_coden_ASTM LANAEM
_journal_issue 2
_journal_name_full 'Liebigs Annalen'
_journal_page_first 317
_journal_page_last 327
_journal_paper_doi 10.1002/jlac.199519950240
_journal_volume 1995
_journal_year 1995
_chemical_formula_sum 'C11 H16 Cl N O4'
_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 110.08
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 11.394
_cell_length_b 8.767
_cell_length_c 13.998
_cod_original_sg_symbol_H-M 'P 21'
_cod_original_formula_sum 'C11 H16 Cl1 N1 O4'
_cod_database_code 1100400
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 0.4132(4) 0.6762(7) 0.0833(3)
H1 H 0.4261(4) 0.7444(7) 0.0398(3)
H2 H 0.4393(4) 0.5847(7) 0.0693(3)
C1 C 0.4905(6) 0.7199(10) 0.1880(6)
H3 H 0.4956(6) 0.6286(10) 0.2271(6)
C2 C 0.4401(7) 0.8334(11) 0.2352(6)
H4 H 0.4907(7) 0.8308(11) 0.3059(6)
H5 H 0.4493(7) 0.9333(11) 0.2104(6)
C3 C 0.3094(6) 0.8080(9) 0.2298(4)
H6 H 0.3070(6) 0.7590(9) 0.2904(4)
H7 H 0.2755(6) 0.9088(9) 0.2268(4)
C4 C 0.2288(5) 0.7309(6) 0.1333(4)
C5 C 0.1014(5) 0.7168(8) 0.1098(4)
H8 H 0.0655(5) 0.7682(8) 0.1538(4)
C6 C 0.0231(6) 0.6489(9) 0.0243(5)
C7 C 0.0784(6) 0.5819(9) -0.0422(4)
H9 H 0.0206(6) 0.5456(9) -0.1056(4)
C8 C 0.2048(6) 0.5945(8) -0.0217(4)
H10 H 0.2408(6) 0.5389(8) -0.0640(4)
C9 C 0.2782(5) 0.6673(8) 0.0646(4)
C10 C 0.6262(6) 0.7419(15) 0.1920(7)
H11 H 0.6503(63) 0.832(4) 0.1644(39)
H12 H 0.6432(60) 0.6535(40) 0.1584(38)
H13 H 0.6726(47) 0.7357(67) 0.2635(8)
C11 C -0.1155(6) 0.6288(13) 0.0004(6)
H14 H -0.1647(45) 0.6311(63) -0.0707(9)
H15 H -0.1459(54) 0.7044(51) 0.0357(34)
H16 H -0.1215(59) 0.5297(29) 0.0275(38)
N2 N 1.0887(4) 0.4931(7) 0.4185(3)
H17 H 1.0560(4) 0.5842(7) 0.3933(3)
H18 H 1.0782(4) 0.4813(7) 0.4789(3)
C12 C 1.0148(5) 0.3687(6) 0.3467(4)
H19 H 1.0381(5) 0.2698(6) 0.3767(4)
C13 C 1.0503(6) 0.3843(10) 0.2524(4)
H20 H 1.0311(6) 0.4836(10) 0.2221(4)
H21 H 1.0020(6) 0.3102(10) 0.2044(4)
C14 C 1.1854(6) 0.3482(9) 0.2732(4)
H22 H 1.2096(6) 0.3807(9) 0.2172(4)
H23 H 1.1966(6) 0.2397(9) 0.2790(4)
C15 C 1.2678(5) 0.4295(7) 0.3657(4)
C16 C 1.3959(5) 0.4426(8) 0.3856(4)
H24 H 1.4247(5) 0.4088(8) 0.3323(4)
C17 C 1.4746(5) 0.5194(8) 0.4695(4)
C18 C 1.4272(6) 0.5765(9) 0.5374(5)
H25 H 1.4786(6) 0.6329(9) 0.5955(5)
C19 C 1.3011(5) 0.5698(8) 0.5219(4)
H26 H 1.2646(5) 0.6007(8) 0.5712(4)
C20 C 1.2235(5) 0.4962(6) 0.4357(4)
C21 C 0.8792(6) 0.3988(13) 0.3280(7)
H27 H 0.8382(56) 0.4923(38) 0.2994(41)
H28 H 0.8681(54) 0.3801(69) 0.392(2)
H29 H 0.8437(55) 0.3161(47) 0.2823(36)
C22 C 1.6144(6) 0.5234(13) 0.4853(7)
H30 H 1.6281(57) 0.4871(55) 0.4253(23)
H31 H 1.6566(52) 0.4579(47) 0.5416(25)
H32 H 1.6465(57) 0.6253(25) 0.5001(36)
Cl1 Cl 0.51085(13) 0.26540 0.13943(11)
O1 O 0.3883(5) 0.2580(17) 0.1339(10)
O2 O 0.5235(15) 0.3709(9) 0.0693(8)
O3 O 0.5530(13) 0.1258(8) 0.1207(9)
O4 O 0.5825(9) 0.3141(16) 0.2372(5)
O5? O 0.4094(7) 0.3399(13) 0.1495(9)
O6? O 0.5732(13) 0.3636(12) 0.0937(9)
O7? O 0.4662(10) 0.1438(9) 0.0713(7)
O8? O 0.5903(10) 0.2143(14) 0.2299(6)
Cl2 Cl 0.98194(13) -0.1034(2) 0.34544(11)
O9 O 0.9091(8) -0.0715(16) 0.2486(5)
O10 O 1.0900(8) -0.1785(13) 0.3504(9)
O11 O 1.0109(13) 0.0270(9) 0.4055(9)
O12 O 0.9163(8) -0.1995(11) 0.3915(6)
O13? O 0.9368(10) -0.2116(11) 0.2689(8)
O14? O 1.0762(8) -0.0213(10) 0.3263(9)
O15? O 0.8887(7) -0.0069(10) 0.3474(10)
O16? O 1.0317(13) -0.1774(14) 0.4378(6)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
|
1100401.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-06 22:02:10 +0200 (Sun, 06 Mar 2016) $
#$Revision: 177964 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100401.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_1100401
loop_
_publ_author_name
'Reichardt, Christian'
'Harms, Klaus'
'Kinzel, Manuela'
'Sch\"afer, Gerhard'
'Stein, J\"org'
'Wo\<cadlo, Sigrid'
_publ_section_title
;
Chiral polymethine dyes, IV. Synthesis, absolute configuration,
spectroscopic and chiroptical properties of chiral tri- and
pentamethinium cyanine dyes with 1,2,3,4-tetrahydro-6-methylquinolyl
end groups
;
_journal_coden_ASTM LANAEM
_journal_issue 2
_journal_name_full 'Liebigs Annalen'
_journal_page_first 317
_journal_page_last 327
_journal_paper_doi 10.1002/jlac.199519950240
_journal_volume 1995
_journal_year 1995
_chemical_formula_sum 'C27 H35 Br N2 O'
_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 94.35
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 5.429
_cell_length_b 8.437
_cell_length_c 27.388
_cod_original_sg_symbol_H-M 'P 21'
_cod_original_formula_sum 'C27 H35 Br1 N2 O1'
_cod_database_code 1100401
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 0.2541(10) 1.5353(6) 0.6503(2)
N2 N 1.2352(8) 1.5051(10) 0.8462(2)
C1 C 0.2585(15) 1.3706(9) 0.6317(3)
H1 H 0.413(12) 1.3184(41) 0.6471(12)
C2 C 0.2816(15) 1.3782(9) 0.5773(3)
H2 H 0.2954(18) 1.2699(61) 0.5642(8)
H3 H 0.4325(88) 1.4370(33) 0.5707(5)
C3 C 0.0568(15) 1.4602(11) 0.5521(3)
H4 H 0.0919(24) 1.4897(20) 0.5226(18)
H5 H -0.0655(76) 1.3919(42) 0.5487(4)
C4 C -0.0257(14) 1.6012(9) 0.5790(3)
C5 C -0.2107(14) 1.6984(10) 0.5583(3)
H6 H -0.2665(62) 1.6788(24) 0.5323(29)
C6 C -0.3005(15) 1.8291(9) 0.5818(3)
C7 C -0.1977(15) 1.8593(9) 0.6285(3)
H7 H -0.2401(57) 1.9235(83) 0.6412(17)
C8 C -0.0165(17) 1.7675(10) 0.6505(4)
H8 H 0.0462(63) 1.7914(26) 0.6814(30)
C9 C 0.0735(14) 1.6386(9) 0.6267(3)
C10 C 0.4116(13) 1.588(1) 0.6864(3)
H9 H 0.4130(13) 1.703(10) 0.6927(6)
C11 C 0.5727(11) 1.4966(17) 0.7159(2)
H10 H 0.5660(13) 1.393(11) 0.7135(3)
C12 C 0.7451(12) 1.5662(11) 0.7492(3)
H11 H 0.7454(12) 1.683(11) 0.7514(3)
C13 C 0.9150(11) 1.4853(15) 0.7793(2)
H12 H 0.9232(13) 1.354(11) 0.7772(3)
C14 C 1.0753(13) 1.5643(10) 0.8119(3)
H13 H 1.0713(14) 1.669(11) 0.8099(3)
C15 C 1.2365(14) 1.3301(9) 0.8578(3)
H14 H 1.077(12) 1.279(4) 0.8398(14)
C16 C 1.2160(15) 1.3164(10) 0.9123(3)
H15 H 1.2022(19) 1.2058(68) 0.9212(6)
H16 H 1.0682(93) 1.3704(33) 0.9211(6)
C17 C 1.4415(17) 1.3889(10) 0.9405(3)
H17 H 1.4029(27) 1.4070(15) 0.9763(23)
H18 H 1.5865(93) 1.3105(50) 0.9406(3)
C18 C 1.5160(13) 1.5420(8) 0.9191(3)
C19 C 1.7001(15) 1.6357(10) 0.9430(3)
H19 H 1.7630(62) 1.6041(32) 0.9714(28)
C20 C 1.7875(13) 1.7728(9) 0.9249(3)
C21 C 1.6781(14) 1.8246(9) 0.8798(3)
H20 H 1.7248(50) 1.9113(89) 0.8681(12)
C22 C 1.4989(18) 1.7395(11) 0.8543(3)
H21 H 1.4355(67) 1.7743(37) 0.8251(30)
C23 C 1.4125(13) 1.5967(9) 0.8735(3)
C24 C 0.0378(21) 1.2770(12) 0.6475(4)
H22 H 0.0432(70) 1.2737(68) 0.6803(20)
H23 H 0.0429(70) 1.1781(65) 0.6357(22)
H24 H -0.1024(87) 1.3242(54) 0.6359(22)
C25 C -0.5078(17) 1.9289(12) 0.5587(4)
H25 H -0.6009(93) 1.8732(37) 0.5413(26)
H26 H -0.4508(40) 1.9984(78) 0.5421(25)
H27 H -0.584(11) 1.9693(77) 0.5801(14)
C26 C 1.4603(21) 1.2522(13) 0.8384(4)
H28 H 1.4640(72) 1.1442(66) 0.8471(22)
H29 H 1.6048(85) 1.3024(61) 0.8519(21)
H30 H 1.4513(66) 1.2615(70) 0.804(2)
C27 C 1.9993(17) 1.8635(12) 0.9506(4)
H31 H 2.0459(87) 1.8143(55) 0.9817(22)
H32 H 1.9490(49) 1.9712(69) 0.9559(21)
H33 H 2.1380(96) 1.8628(66) 0.9307(17)
Br1 Br 0.98690(15) 0.99927(12) 0.77384(3)
O1 O 0.4676(16) 1.0629(13) 0.7057(3)
H34 H 0.584(12) 1.0532(77) 0.7274(25)
H35 H 0.388(12) 1.0436(80) 0.7237(24)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Br 1.21
N 0.68
O 0.68
|
1100402.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-06 22:13:49 +0200 (Sun, 06 Mar 2016) $
#$Revision: 177965 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100402.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_1100402
loop_
_publ_author_name
'Reichardt, Christian'
'Budnik, Ulrich'
'Harms, Klaus'
'Sch\"afer, Gerhard'
'Stein, J\"org'
_publ_section_title
;
Chiral polymethine dyes, V. syntheses, absolute configuration,
spectroscopic, and chiroptical properties of chiral dinuclear
tri- and pentamethinium as well as trinuclear
[2.2.2]heptamethinediium cyanine dyes with
3-sec-butyl-1,3-dimethylindolyl end groups
;
_journal_coden_ASTM LANAEM
_journal_issue 2
_journal_name_full 'Liebigs Annalen'
_journal_page_first 329
_journal_page_last 340
_journal_paper_doi 10.1002/jlac.199519950241
_journal_volume 1995
_journal_year 1995
_chemical_formula_sum 'C39 H57 B F4 N2'
_space_group_IT_number 18
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 18
_symmetry_space_group_name_Hall 'P 2 2ab'
_symmetry_space_group_name_H-M 'P 21 21 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 22.789
_cell_length_b 8.161
_cell_length_c 9.039
_cod_original_formula_sum 'C39 H57 B1 F4 N2'
_cod_database_code 1100402
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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.19810(22) 0.19933(65) -0.48265(50)
C1 C 0.15276(29) 0.15746(74) -0.39963(63)
C2 C 0.16863(27) 0.17834(70) -0.23347(60)
C3 C 0.27764(28) 0.23173(73) -0.14229(70)
H1 H 0.26897(28) 0.22174(73) -0.03875(70)
C4 C 0.33395(30) 0.26491(80) -0.19175(71)
H2 H 0.36447(30) 0.27809(80) -0.11952(71)
C5 C 0.34722(26) 0.28136(72) -0.33864(69)
H3 H 0.38678(26) 0.30416(72) -0.36877(69)
C6 C 0.30505(28) 0.26353(75) -0.44706(66)
H4 H 0.31378(28) 0.27164(75) -0.55070(66)
C7 C 0.25005(26) 0.23087(78) -0.39834(66)
C8 C 0.23343(25) 0.21706(73) -0.24737(68)
C9 C 0.09940(29) 0.10944(83) -0.45754(67)
H5 H 0.09577(29) 0.11463(83) -0.56325(67)
C10 C 0.04912(28) 0.05519(71) -0.38198(63)
H6 H 0.04984(28) 0.05628(71) -0.27579(63)
C11 C 0.00000 0.00000 -0.45616(83)
H7 H 0.00000 0.00000 -0.56237(83)
C12 C 0.19824(28) 0.21402(79) -0.64536(59)
H8 H 0.23051(28) 0.28304(79) -0.67320(59)
H9 H 0.16221(28) 0.26153(79) -0.67982(59)
H10 H 0.20320(28) 0.10759(79) -0.68884(59)
C13 C 0.13329(28) 0.31884(75) -0.16623(59)
H11 H 0.09283(28) 0.28691(75) -0.17282(59)
C14 C 0.13762(30) 0.47551(75) -0.25389(68)
H12 H 0.13745(30) 0.45128(75) -0.35782(68)
H13 H 0.17489(30) 0.52372(75) -0.23029(68)
C15 C 0.08970(29) 0.60003(80) -0.21777(67)
H14 H 0.05233(29) 0.54737(80) -0.22952(67)
H15 H 0.09236(29) 0.69119(80) -0.28456(67)
H16 H 0.09366(29) 0.63834(80) -0.11785(67)
C16 C 0.14644(30) 0.34281(81) -0.00098(58)
H17 H 0.18705(30) 0.37412(81) -0.00072(58)
H18 H 0.14154(30) 0.24444(81) 0.05594(58)
H19 H 0.12331(30) 0.42900(81) 0.04172(58)
C17 C 0.16174(26) 0.01465(66) -0.14762(58)
H20 H 0.12026(26) -0.00015(66) -0.13482(58)
H21 H 0.18001(26) 0.02767(66) -0.05266(58)
H22 H 0.17793(26) -0.07949(66) -0.19651(58)
B1 B 0.00000 0.00000 0.08463(47)
F1? F 0.04614(29) 0.05816(83) 0.16508(96)
F2 F 0.01023(36) -0.15945(51) 0.04725(88)
F3 F -0.05003(23) 0.00957(93) 0.16688(78)
F4? F -0.00627(34) 0.09117(66) -0.04072(61)
C18 C 0.01889(46) 0.4472(18) 0.3723(19)
C19 C 0.0050(16) 0.4030(44) 0.1657(17)
C20 C 0.07368(53) 0.4472(12) 0.3606(11)
C10A C -0.04912(28) -0.05519(71) -0.38198(63)
C9A C -0.09940(29) -0.10944(83) -0.45754(67)
C1A C -0.15276(29) -0.15746(74) -0.39963(63)
N1A N -0.19810(22) -0.19933(65) -0.48265(50)
C7A C -0.25005(26) -0.23087(78) -0.39834(66)
C6A C -0.30505(28) -0.26353(75) -0.44706(66)
C5A C -0.34722(26) -0.28136(72) -0.33864(69)
C4A C -0.33395(30) -0.26491(80) -0.19175(71)
C3A C -0.27764(28) -0.23173(73) -0.14229(70)
H1A H -0.26897(28) -0.22174(73) -0.03875(70)
C8A C -0.23343(25) -0.21706(73) -0.24737(68)
C2A C -0.16863(27) -0.17834(70) -0.23347(60)
C13A C -0.13329(28) -0.31884(75) -0.16623(59)
H11A H -0.09283(28) -0.28691(75) -0.17282(59)
C14A C -0.13762(30) -0.47551(75) -0.25389(68)
H12A H -0.13745(30) -0.45128(75) -0.35782(68)
H13A H -0.17489(30) -0.52372(75) -0.23029(68)
C15A C -0.08970(29) -0.60003(80) -0.21777(67)
H14A H -0.05233(29) -0.54737(80) -0.22952(67)
H15A H -0.09236(29) -0.69119(80) -0.28456(67)
H16A H -0.09366(29) -0.63834(80) -0.11785(67)
C16A C -0.14644(30) -0.34281(81) -0.00098(58)
H17A H -0.18705(30) -0.37412(81) -0.00072(58)
H18A H -0.14154(30) -0.24444(81) 0.05594(58)
H19A H -0.12331(30) -0.42900(81) 0.04172(58)
C17A C -0.16174(26) -0.01465(66) -0.14762(58)
H20A H -0.12026(26) 0.00015(66) -0.13482(58)
H21A H -0.18001(26) -0.02767(66) -0.05266(58)
H22A H -0.17793(26) 0.07949(66) -0.19651(58)
H2A H -0.36447(30) -0.27809(80) -0.11952(71)
H3A H -0.38678(26) -0.30416(72) -0.36877(69)
H4A H -0.31378(28) -0.27164(75) -0.55070(66)
C12A C -0.19824(28) -0.21402(79) -0.64536(59)
H8A H -0.23051(28) -0.28304(79) -0.67320(59)
H9A H -0.16221(28) -0.26153(79) -0.67982(59)
H10A H -0.20320(28) -0.10759(79) -0.68884(59)
H5A H -0.09577(29) -0.11463(83) -0.56325(67)
H6A H -0.04984(28) -0.05628(71) -0.27579(63)
F2A F -0.01023(36) 0.15945(51) 0.04725(88)
F3A F 0.05003(23) -0.00957(93) 0.16688(78)
C18A* C -0.01889(46) 0.5528(18) 0.3723(19)
C19A* C -0.0050(16) 0.5970(44) 0.1657(17)
C20A* C -0.07368(53) 0.5528(12) 0.3606(11)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.77
H 0.23
B 0.83
F 0.64
N 0.68
|
1100403.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-06 22:50:04 +0200 (Sun, 06 Mar 2016) $
#$Revision: 177966 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100403.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_1100403
loop_
_publ_author_name
'Dem'yanov, Piotr'
'Boche, Gernot'
'Marsch, Michael'
'Harms, Klaus'
'Fyodorova, Galina'
'Petrosyan, Valery'
_publ_section_title
;
Crystal Structure of \h^3^-lithio-1,3,3-triphenylpropyne-(diethyl ether)~2~
and [1-lithio-1-(2-methoxyphenyl)-3,3-diphenylallene--diethyl ether]~2~:
Propargyl- versus allenyl-type structures
;
_journal_coden_ASTM LANAEM
_journal_issue 3
_journal_name_full 'Liebigs Annalen'
_journal_page_first 457
_journal_page_last 460
_journal_paper_doi 10.1002/jlac.199519950361
_journal_volume 1995
_journal_year 1995
_chemical_formula_sum 'C29 H35 Li O2'
_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 7.601(2)
_cell_length_b 17.345(3)
_cell_length_c 19.010(6)
_cod_original_formula_sum 'C29 H35 Li1 O2'
_cod_database_code 1100403
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-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 0.0055(5) -0.1597(2) -0.74132(15)
O2 O 0.0711(5) 0.0144(2) -0.7112(2)
C1 C 0.4625(7) -0.0889(2) -0.6789(2)
C2 C 0.4632(7) -0.0869(2) -0.7441(2)
C3 C 0.4353(7) -0.0859(2) -0.8161(2)
C4 C 0.5365(6) -0.0853(2) -0.6096(2)
C5 C 0.5526(8) -0.1505(3) -0.5677(2)
H1 H 0.5071(8) -0.1983(3) -0.5838(2)
C6 C 0.6338(8) -0.1463(3) -0.5031(2)
H2 H 0.6489(8) -0.1919(3) -0.4761(2)
C7 C 0.6931(8) -0.0776(3) -0.4773(2)
H3 H 0.7489(8) -0.0753(3) -0.4327(2)
C8 C 0.6716(8) -0.0118(3) -0.5167(2)
H4 H 0.7104(8) 0.0365(3) -0.4989(2)
C9 C 0.5933(7) -0.0159(2) -0.5819(2)
H5 H 0.5780(7) 0.0300(2) -0.6085(2)
C10 C 0.4525(7) -0.1603(2) -0.8543(2)
C11 C 0.4209(8) -0.2310(2) -0.8207(2)
H6 H 0.3826(8) -0.2313(2) -0.7732(2)
C12 C 0.4439(8) -0.2994(3) -0.8550(2)
H7 H 0.4190(8) -0.3462(3) -0.8310(2)
C13 C 0.5029(8) -0.3022(3) -0.9237(2)
H8 H 0.5193(8) -0.3502(3) -0.9470(2)
C14 C 0.5372(8) -0.2339(2) -0.9575(2)
H9 H 0.5770(8) -0.2346(2) -1.0049(2)
C15 C 0.5149(7) -0.1645(2) -0.9238(2)
H10 H 0.5427(7) -0.1182(2) -0.9481(2)
C16 C 0.4071(7) -0.0115(2) -0.8510(2)
C17 C 0.4496(7) 0.0578(2) -0.8172(2)
H11 H 0.5052(7) 0.0561(2) -0.7724(2)
C18 C 0.4130(8) 0.1284(2) -0.8469(2)
H12 H 0.4440(8) 0.1743(2) -0.8226(2)
C19 C 0.3310(7) 0.1332(2) -0.9118(2)
H13 H 0.3052(7) 0.1819(2) -0.9322(2)
C20 C 0.2887(7) 0.0661(2) -0.9463(2)
H14 H 0.2342(7) 0.0686(2) -0.9912(2)
C21 C 0.3235(7) -0.0042(2) -0.9163(2)
H15 H 0.2896(7) -0.0496(2) -0.9408(2)
C22 C -0.0757(9) -0.1838(3) -0.6765(2)
H16 H -0.0952(9) -0.2402(3) -0.6775(2)
H17 H -0.1914(9) -0.1582(3) -0.6711(2)
C23 C 0.0396(10) -0.1635(4) -0.6159(2)
H18 H -0.0157(10) -0.1808(4) -0.5721(2)
H19 H 0.0563(10) -0.1075(4) -0.6143(2)
H20 H 0.154(1) -0.1888(4) -0.6214(2)
C24 C -0.1001(9) -0.1800(3) -0.8007(3)
H21 H -0.2210(9) -0.1600(3) -0.7941(3)
H22 H -0.1067(9) -0.2368(3) -0.8049(3)
C25 C -0.0232(9) -0.1470(3) -0.8663(2)
H23 H -0.0961(9) -0.1615(3) -0.9067(2)
H24 H 0.0963(9) -0.1670(3) -0.8728(2)
H25 H -0.0189(9) -0.0907(3) -0.8624(2)
C26 C 0.1614(7) 0.0717(3) -0.6690(2)
H26 H 0.1840(7) 0.1180(3) -0.6981(2)
H27 H 0.2764(7) 0.0508(3) -0.6537(2)
C27 C 0.0556(9) 0.0947(3) -0.6049(2)
H28 H 0.1203(9) 0.1336(3) -0.5780(2)
H29 H 0.0356(9) 0.0492(3) -0.5754(2)
H30 H -0.0577(9) 0.1160(3) -0.6199(2)
C28 C -0.0954(8) 0.0383(3) -0.7404(2)
H31 H -0.1775(8) 0.0505(3) -0.7016(2)
H32 H -0.1463(8) -0.0049(3) -0.7677(2)
C29 C -0.0781(9) 0.1079(3) -0.7874(2)
H33 H -0.1939(9) 0.1219(3) -0.8061(2)
H34 H 0.0016(9) 0.0959(3) -0.8264(2)
H35 H -0.0305(9) 0.1513(3) -0.7603(2)
Li1 Li 0.1795(13) -0.0814(5) -0.7361(4)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.43
O 0.68
|
1100404.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-06 22:50:04 +0200 (Sun, 06 Mar 2016) $
#$Revision: 177966 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100404.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_1100404
loop_
_publ_author_name
'Dem'yanov, Piotr'
'Boche, Gernot'
'Marsch, Michael'
'Harms, Klaus'
'Fyodorova, Galina'
'Petrosyan, Valery'
_publ_section_title
;
Crystal Structure of \h^3^-lithio-1,3,3-triphenylpropyne-(diethyl ether)~2~
and [1-lithio-1-(2-methoxyphenyl)-3,3-diphenylallene--diethyl ether]~2~:
Propargyl- versus allenyl-type structures
;
_journal_coden_ASTM LANAEM
_journal_issue 3
_journal_name_full 'Liebigs Annalen'
_journal_page_first 457
_journal_page_last 460
_journal_paper_doi 10.1002/jlac.199519950361
_journal_volume 1995
_journal_year 1995
_chemical_formula_sum 'C26 H27 Li O2'
_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 96.94(3)
_cell_angle_beta 93.00(3)
_cell_angle_gamma 115.58(2)
_cell_formula_units_Z 4
_cell_length_a 11.050(5)
_cell_length_b 11.561(5)
_cell_length_c 19.302(9)
_cod_original_formula_sum 'C26 H27 Li1 O2'
_cod_database_code 1100404
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
O1 O 0.4194(2) 0.4306(2) 0.36218(8)
O2 O 0.2041(2) 0.4301(2) 0.47038(9)
C1 C 0.5515(2) 0.6499(2) 0.46074(13)
C2 C 0.5637(2) 0.7479(2) 0.50488(13)
C3 C 0.5780(2) 0.8454(2) 0.55607(12)
C4 C 0.5647(2) 0.6545(2) 0.38551(12)
C5 C 0.5005(2) 0.5416(2) 0.33541(13)
C6 C 0.5169(3) 0.5424(3) 0.26504(13)
H1 H 0.4717(3) 0.4655(3) 0.23249(13)
C7 C 0.5997(3) 0.6565(3) 0.24272(15)
H2 H 0.6123(3) 0.6569(3) 0.19496(15)
C8 C 0.6641(3) 0.7696(3) 0.2901(2)
H3 H 0.7201(3) 0.8474(3) 0.2747(2)
C9 C 0.6461(3) 0.7684(3) 0.36039(14)
H4 H 0.6898(3) 0.8465(3) 0.39222(14)
C10 C 0.7136(2) 0.9442(2) 0.58664(12)
C11 C 0.8303(3) 0.9356(2) 0.56787(13)
H5 H 0.8215(3) 0.8625(2) 0.53687(13)
C12 C 0.9576(3) 1.0311(3) 0.59341(14)
H6 H 1.0338(3) 1.0227(3) 0.57915(14)
C13 C 0.9742(3) 1.1392(3) 0.63989(14)
H7 H 1.0611(3) 1.2042(3) 0.65760(14)
C14 C 0.8615(3) 1.1495(3) 0.65954(14)
H8 H 0.8715(3) 1.2223(3) 0.69127(14)
C15 C 0.7334(3) 1.0547(2) 0.63353(13)
H9 H 0.6579(3) 1.0647(2) 0.64766(13)
C16 C 0.4533(2) 0.8539(2) 0.57608(12)
C17 C 0.3572(3) 0.8504(2) 0.52559(14)
H10 H 0.3730(3) 0.8456(2) 0.47818(14)
C18 C 0.2392(3) 0.8537(3) 0.5431(2)
H11 H 0.1751(3) 0.8497(3) 0.5077(2)
C19 C 0.2151(3) 0.8628(3) 0.6123(2)
H12 H 0.1349(3) 0.8655(3) 0.6245(2)
C20 C 0.3091(3) 0.8679(3) 0.66330(15)
H13 H 0.2937(3) 0.8749(3) 0.71071(15)
C21 C 0.4265(3) 0.8628(3) 0.64561(14)
H14 H 0.4894(3) 0.8655(3) 0.68124(14)
C22 C 0.3462(3) 0.3132(3) 0.31241(14)
H15 H 0.2936(3) 0.2428(3) 0.33712(14)
H16 H 0.4095(3) 0.2915(3) 0.28753(14)
H17 H 0.2862(3) 0.3261(3) 0.27908(14)
C23 C 0.1557(3) 0.3928(3) 0.5366(2)
H18 H 0.1782(3) 0.3232(3) 0.5475(2)
H19 H 0.0572(3) 0.3587(3) 0.5319(2)
C24 C 0.2157(3) 0.5039(3) 0.5959(2)
H20 H 0.1807(3) 0.4747(3) 0.6389(2)
H21 H 0.1923(3) 0.5724(3) 0.5858(2)
H22 H 0.3132(3) 0.5367(3) 0.6015(2)
C25 C 0.1327(3) 0.4907(4) 0.4384(2)
H23 H 0.1465(3) 0.5696(4) 0.4698(2)
H24 H 0.0359(3) 0.4318(4) 0.4320(2)
C26 C 0.1752(4) 0.5247(4) 0.3708(2)
H25 H 0.1230(4) 0.5648(4) 0.3512(2)
H26 H 0.1606(4) 0.4469(4) 0.3391(2)
H27 H 0.2704(4) 0.5852(4) 0.3768(2)
Li1 Li 0.3860(4) 0.4490(4) 0.4615(2)
O3 O 0.8100(2) 0.2532(2) -0.01166(9)
O4 O 0.8292(2) 0.4402(2) 0.12312(9)
C27 C 0.8600(3) 0.4771(3) -0.06411(13)
C28 C 0.8393(2) 0.5781(3) -0.06815(12)
C29 C 0.8290(2) 0.6892(2) -0.07041(13)
C30 C 0.7720(2) 0.3483(2) -0.10606(13)
C31 C 0.7509(3) 0.2350(2) -0.07956(13)
C32 C 0.6739(3) 0.1127(3) -0.1190(2)
H28 H 0.6600(3) 0.0374(3) -0.1000(2)
C33 C 0.6186(3) 0.1034(3) -0.1861(2)
H29 H 0.5674(3) 0.0211(3) -0.2132(2)
C34 C 0.6372(3) 0.2130(3) -0.2141(2)
H30 H 0.5990(3) 0.2059(3) -0.2600(2)
C35 C 0.7130(3) 0.3343(3) -0.17385(14)
H31 H 0.7249(3) 0.4090(3) -0.19298(14)
C36 C 0.8798(2) 0.7646(2) -0.12756(12)
C37 C 0.9591(3) 0.7367(3) -0.17470(13)
H32 H 0.9817(3) 0.6683(3) -0.16959(13)
C38 C 1.0050(3) 0.8071(3) -0.22844(14)
H33 H 1.0590(3) 0.7866(3) -0.25893(14)
C39 C 0.9727(3) 0.9070(3) -0.23811(15)
H34 H 1.0044(3) 0.9549(3) -0.27478(15)
C40 C 0.8933(3) 0.9355(3) -0.19320(14)
H35 H 0.8696(3) 1.0027(3) -0.19971(14)
C41 C 0.8481(3) 0.8668(2) -0.13874(13)
H36 H 0.7949(3) 0.8888(2) -0.10837(13)
C42 C 0.7603(3) 0.7334(2) -0.01602(13)
C43 C 0.6254(3) 0.6630(3) -0.0103(2)
H37 H 0.5743(3) 0.5860(3) -0.0420(2)
C44 C 0.5632(3) 0.7037(4) 0.0415(2)
H38 H 0.4709(3) 0.6539(4) 0.0446(2)
C45 C 0.6353(4) 0.8153(3) 0.0880(2)
H39 H 0.5928(4) 0.8433(3) 0.1226(2)
C46 C 0.7697(4) 0.8860(3) 0.08350(15)
H40 H 0.8204(4) 0.9624(3) 0.11565(15)
C47 C 0.8314(3) 0.8459(3) 0.03219(14)
H41 H 0.9240(3) 0.8959(3) 0.02978(14)
C48 C 0.7947(3) 0.1401(3) 0.0175(2)
H42 H 0.8403(3) 0.1661(3) 0.0651(2)
H43 H 0.8340(3) 0.0932(3) -0.0110(2)
H44 H 0.6995(3) 0.0845(3) 0.0182(2)
C49 C 0.6875(3) 0.3823(4) 0.1200(2)
H45 H 0.6491(3) 0.3412(4) 0.0714(2)
H46 H 0.6588(3) 0.4507(4) 0.1322(2)
C50 C 0.6316(5) 0.2856(4) 0.1658(3)
H47 H 0.5339(5) 0.2510(4) 0.1604(3)
H48 H 0.6667(5) 0.3255(4) 0.2142(3)
H49 H 0.6567(5) 0.2158(4) 0.1533(3)
C51 C 0.8972(4) 0.5515(3) 0.1790(2)
H50 H 0.9860(4) 0.5584(3) 0.1950(2)
H51 H 0.8442(4) 0.5388(3) 0.2189(2)
C52 C 0.9140(4) 0.6728(3) 0.1539(2)
H52 H 0.9587(4) 0.7453(3) 0.1919(2)
H53 H 0.8260(4) 0.6662(3) 0.1383(2)
H54 H 0.9683(4) 0.6865(3) 0.1151(2)
Li2 Li 0.9173(4) 0.4313(4) 0.0397(2)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.68
O 0.68
|
1100405.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-07 21:56:41 +0200 (Mon, 07 Mar 2016) $
#$Revision: 177995 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100405.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_1100405
loop_
_publ_author_name
'Nikonov, Georgii I.'
'Lorberth, Jorg'
'Harms, Klaus'
'Lemenovskii, Dmitry A.'
_publ_section_title
;
The First Arsenido-Substituted Niobocene Derivative
;
_journal_coden_ASTM INOCAJ
_journal_issue 9
_journal_name_full 'Inorganic Chemistry'
_journal_page_first 2461
_journal_page_last 2463
_journal_paper_doi 10.1021/ic00113a030
_journal_volume 34
_journal_year 1995
_chemical_formula_sum 'C14 H22 As Nb'
_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 108.45(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.087(2)
_cell_length_b 15.071(3)
_cell_length_c 12.261(2)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_original_formula_sum 'C14 H22 As1 Nb1'
_cod_database_code 1100405
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
Nb1 Nb 0.1715(1) 0.2348(1) 0.1960(1)
As1 As 0.0302(1) 0.3958(1) 0.2141(1)
C1 C 0.4718(9) 0.2611(7) 0.2999(7)
C2 C 0.4194(9) 0.3276(5) 0.2138(9)
C3 C 0.3813(10) 0.2875(6) 0.1103(8)
C4 C 0.4054(9) 0.1975(6) 0.1262(8)
C5 C 0.4630(9) 0.1794(5) 0.2402(8)
C6 C 0.0011(9) 0.1458(5) 0.2830(7)
C7 C 0.1089(10) 0.0894(4) 0.2435(7)
C8 C 0.0566(11) 0.0949(5) 0.1200(8)
C9 C -0.0842(9) 0.1554(5) 0.0856(7)
C10 C -0.1164(8) 0.1877(4) 0.1861(7)
C11 C -0.1943(9) 0.4039(4) 0.0856(7)
C12 C -0.2424(10) 0.4994(5) 0.0448(7)
C13 C -0.0697(10) 0.3844(5) 0.3416(7)
C14 C -0.1729(10) 0.4643(5) 0.3577(7)
H1 H 0.53200 0.29000 0.36700
H2 H 0.43600 0.38100 0.24200
H3 H 0.35400 0.31800 0.03800
H4 H 0.37100 0.14900 0.06000
H5 H 0.49800 0.12100 0.30600
H6 H 0.01200 0.16400 0.36200
H7 H 0.21200 0.04600 0.28700
H8 H 0.11200 0.04700 0.10700
H9 H -0.15500 0.16000 0.00200
H10 H -0.22600 0.22400 0.18100
H11 H -0.28300 0.37300 0.11200
H12 H -0.16300 0.38100 0.00200
H13 H -0.23900 0.54200 0.10700
H14 H -0.12800 0.48900 0.03000
H15 H -0.32300 0.49900 -0.00300
H16 H -0.15600 0.32200 0.33200
H17 H 0.06600 0.39300 0.41100
H18 H -0.08100 0.52100 0.37600
H19 H -0.23000 0.46600 0.42900
H20 H -0.29800 0.47100 0.28000
H21 H 0.07500 0.31200 0.08800
H22 H 0.19900 0.27700 0.33300
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
As 1.21
Nb 1.48
|
1100406.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-06 02:37:53 +0200 (Sun, 06 Mar 2016) $
#$Revision: 177943 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100406.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_1100406
loop_
_publ_author_name
'Grebe, J.'
'Harms, K.'
'Weller, F.'
'Dehnicke, K.'
_publ_section_title
;
Reaktionen silylierter Phosphanimine mit Iodmonochlorid und Iodtrichlorid.
Die Kristallstrukturen von [Me~3~SiNPMe~3~ · ICl],
[Ph~3~PNCl · ICl] und [Me~3~PN(H)PMe~3~] [ICl~2~]~2~
;
_journal_coden_ASTM ZAACAB
_journal_issue 9
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 1489
_journal_page_last 1495
_journal_paper_doi 10.1002/zaac.19956210909
_journal_volume 621
_journal_year 1995
_chemical_formula_sum 'C6 H18 Cl I N P Si'
_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 15.107(2)
_cell_length_b 18.628(3)
_cell_length_c 9.889(1)
_cod_original_formula_sum 'C6 H18 Cl1 I1 N1 P1 Si1'
_cod_database_code 1100406
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 -x,y,1/2+z
4 x,-y,1/2+z
5 1/2+x,1/2+y,1/2+z
6 1/2-x,1/2-y,1/2+z
7 1/2-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
I1 I 0.8032(1) 0.7544(1) 0.7050(2)
P1 P 0.6416(1) 0.6438(1) 0.7303(2)
Cl1 Cl 0.8749(2) 0.8803(1) 0.6449(3)
Si1 Si 0.8279(2) 0.5906(1) 0.8232(4)
N1 N 0.7456(5) 0.6490(4) 0.7649(10)
C1 C 0.5916(6) 0.5644(5) 0.7931(13)
C2 C 0.5826(6) 0.7178(5) 0.8062(14)
C3 C 0.8751(9) 0.6281(8) 0.9768(16)
C4 C 0.9159(9) 0.5858(8) 0.6911(20)
C5 C 0.6186(7) 0.6448(9) 0.5556(12)
C6 C 0.7859(10) 0.4997(6) 0.8606(22)
H1 H 0.5279(7) 0.5679(19) 0.7837(77)
H2 H 0.6067(44) 0.5585(23) 0.8878(25)
H3 H 0.6130(42) 0.5234(7) 0.7421(56)
H4 H 0.5227(20) 0.7194(30) 0.7708(68)
H5 H 0.6127(34) 0.7624(7) 0.7850(77)
H6 H 0.5807(51) 0.7115(25) 0.9035(16)
H7 H 0.8278(9) 0.6430(58) 1.0370(52)
H8 H 0.9116(62) 0.6692(38) 0.9542(20)
H9 H 0.9112(63) 0.592(2) 1.0214(64)
H10 H 0.9669(30) 0.5605(56) 0.7268(45)
H11 H 0.9332(58) 0.6341(8) 0.6651(89)
H12 H 0.8934(26) 0.5605(56) 0.6126(51)
H13 H 0.5551(8) 0.6425(60) 0.5416(12)
H14 H 0.6466(60) 0.6038(32) 0.5128(21)
H15 H 0.6415(63) 0.6887(27) 0.5161(23)
H16 H 0.8317(35) 0.4720(26) 0.905(14)
H17 H 0.7693(86) 0.4761(28) 0.7769(22)
H18 H 0.7345(60) 0.5032(8) 0.919(11)
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
Si 1.20
|
1100407.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-06 02:37:53 +0200 (Sun, 06 Mar 2016) $
#$Revision: 177943 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100407.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_1100407
loop_
_publ_author_name
'Grebe, J.'
'Harms, K.'
'Weller, F.'
'Dehnicke, K.'
_publ_section_title
;
Reaktionen silylierter Phosphanimine mit Iodmonochlorid und Iodtrichlorid.
Die Kristallstrukturen von [Me~3~SiNPMe~3~ · ICl],
[Ph~3~PNCl · ICl] und [Me~3~PN(H)PMe~3~] [ICl~2~]~2~
;
_journal_coden_ASTM ZAACAB
_journal_issue 9
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 1489
_journal_page_last 1495
_journal_paper_doi 10.1002/zaac.19956210909
_journal_volume 621
_journal_year 1995
_chemical_formula_sum 'C18 H15 Cl2 I N P'
_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 15.228(2)
_cell_length_b 14.083(1)
_cell_length_c 8.658(1)
_cod_original_formula_sum 'C18 H15 Cl2 I1 N1 P1'
_cod_database_code 1100407
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,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 0.0407(1) 0.2374(1) 0.00000
Cl1 Cl 0.1624(2) 0.2941(2) 0.1728(3)
Cl2 Cl -0.1740(1) 0.2189(1) -0.0601(3)
P1 P -0.0793(1) 0.1784(1) -0.3316(2)
N1 N -0.0753(1) 0.1834(4) -0.1445(7)
C1 C -0.1022(4) 0.2955(3) -0.5888(7)
C2 C -0.1051(4) 0.3831(4) -0.6627(6)
C3 C -0.0905(4) 0.4659(3) -0.5791(9)
C4 C -0.0730(3) 0.4611(2) -0.4218(9)
C5 C -0.0702(3) 0.3735(4) -0.3479(6)
C6 C -0.0847(3) 0.2907(2) -0.4314(7)
C7 C -0.1637(3) 0.0146(3) -0.4259(7)
C8 C -0.2364(3) -0.0371(2) -0.4745(8)
C9 C -0.3170(3) 0.0077(3) -0.4924(7)
C10 C -0.3251(3) 0.1042(3) -0.4618(7)
C11 C -0.2524(3) 0.1559(2) -0.4132(7)
C12 C -0.1717(3) 0.1111(3) -0.3953(6)
C13 C 0.0723(3) 0.1489(3) -0.5049(6)
C14 C 0.1488(3) 0.1000(3) -0.5417(6)
C15 C 0.1735(3) 0.0211(3) -0.4555(6)
C16 C 0.1217(3) -0.0088(3) -0.3326(6)
C17 C 0.0453(3) 0.0401(3) -0.2958(5)
C18 C 0.0205(2) 0.1189(3) -0.3820(6)
H1 H -0.1123(6) 0.2379(4) -0.6467(10)
H2 H -0.1172(6) 0.3864(7) -0.7717(7)
H3 H -0.0925(5) 0.5269(4) -0.6303(12)
H4 H -0.0629(5) 0.5188(4) -0.3639(11)
H5 H -0.0581(5) 0.3702(6) -0.2389(6)
H6 H -0.1075(3) -0.0166(4) -0.4134(10)
H7 H -0.2308(5) -0.1043(2) -0.4958(11)
H8 H -0.3676(3) -0.0283(4) -0.5262(10)
H9 H -0.3812(3) 0.1354(5) -0.4743(10)
H10 H -0.2580(4) 0.2231(3) -0.3919(10)
H11 H 0.0550(4) 0.2038(4) -0.5647(8)
H12 H 0.1847(4) 0.1208(5) -0.6269(7)
H13 H 0.2267(3) -0.0129(5) -0.4810(9)
H14 H 0.1390(5) -0.0637(4) -0.2728(8)
H15 H 0.0093(4) 0.0193(4) -0.2105(7)
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
|
1100408.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-06 02:37:53 +0200 (Sun, 06 Mar 2016) $
#$Revision: 177943 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100408.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_1100408
loop_
_publ_author_name
'Grebe, J.'
'Harms, K.'
'Weller, F.'
'Dehnicke, K.'
_publ_section_title
;
Reaktionen silylierter Phosphanimine mit Iodmonochlorid und Iodtrichlorid.
Die Kristallstrukturen von [Me~3~SiNPMe~3~ · ICl],
[Ph~3~PNCl · ICl] und [Me~3~PN(H)PMe~3~] [ICl~2~]~2~
;
_journal_coden_ASTM ZAACAB
_journal_issue 9
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 1489
_journal_page_last 1495
_journal_paper_doi 10.1002/zaac.19956210909
_journal_volume 621
_journal_year 1995
_chemical_formula_sum 'C6 H19 Cl4 I2 N P2'
_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 112.21(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.231(1)
_cell_length_b 10.902(1)
_cell_length_c 14.828(2)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_original_formula_sum 'C6 H19 Cl4 I2 N1 P2'
_cod_database_code 1100408
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 0.19822(4) -0.78454(4) 0.19058(3)
I2 I -0.35399(4) -0.13994(4) 0.01968(3)
Cl1 Cl 0.0431(2) -0.6180(2) 0.09827(14)
Cl2 Cl 0.3417(2) -0.9420(2) 0.2854(2)
Cl3 Cl -0.1786(2) 0.0038(2) 0.10998(15)
Cl4 Cl -0.5209(2) -0.2849(2) -0.06537(14)
P1 P 0.31698(13) -0.38041(15) 0.15225(12)
P2 P 0.10195(14) -0.2471(2) 0.16239(12)
N1 N 0.1776(5) -0.3612(6) 0.1393(5)
C1 C 0.3924(6) -0.4640(7) 0.2593(6)
C2 C 0.3107(7) -0.4698(8) 0.0507(6)
C3 C 0.3884(6) -0.2387(6) 0.1532(5)
C4 C 0.1633(7) -0.1978(8) 0.2830(5)
C5 C 0.0913(6) -0.1253(6) 0.0813(5)
C6 C -0.0379(6) -0.3119(7) 0.1387(5)
H1 H 0.1362(74) -0.4482(87) 0.1381(61)
H2 H 0.3849(39) -0.4223(26) 0.3144(8)
H3 H 0.4753(11) -0.4702(42) 0.2691(21)
H4 H 0.3588(31) -0.5456(18) 0.2533(16)
H5 H 0.3893(10) -0.4771(42) 0.0497(23)
H6 H 0.2588(38) -0.4305(26) -0.0088(6)
H7 H 0.2806(46) -0.5508(18) 0.0555(21)
H8 H 0.4702(11) -0.2536(6) 0.1627(31)
H9 H 0.3851(32) -0.1880(16) 0.2059(19)
H10 H 0.3489(23) -0.1970(18) 0.0917(12)
H11 H 0.1111(24) -0.1384(37) 0.2948(12)
H12 H 0.2394(23) -0.1602(45) 0.2953(12)
H13 H 0.1733(44) -0.2675(10) 0.3261(5)
H14 H 0.0367(29) -0.0642(10) 0.0871(22)
H15 H 0.0629(36) -0.1563(9) 0.0151(5)
H16 H 0.1685(9) -0.0883(26) 0.0972(20)
H17 H -0.0917(12) -0.2487(10) 0.1426(32)
H18 H -0.0312(9) -0.3753(28) 0.1865(20)
H19 H -0.0678(18) -0.3476(36) 0.0740(13)
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
|
1100409.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-10 13:26:15 +0200 (Thu, 10 Mar 2016) $
#$Revision: 178084 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100409.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_1100409
loop_
_publ_author_name
'Bolm, Carsten'
'Kaufmann, Daniel'
'Gessler, Simon'
'Harms, Klaus'
_publ_section_title
;
Crystal structure of a new chiral Pd(0) / diphosphine complex and its
use in enantioselective allylic alkylations
;
_journal_coden_ASTM JORCAI
_journal_issue 1-2
_journal_name_full 'Journal of Organometallic Chemistry'
_journal_page_first 47
_journal_page_last 52
_journal_paper_doi 10.1016/0022-328x(95)05687-k
_journal_volume 502
_journal_year 1995
_chemical_formula_sum 'C76 H64 O4 P4 Pd'
_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 12.614(1)
_cell_length_b 21.611(1)
_cell_length_c 22.789(1)
_cod_original_formula_sum 'C76 H64 O4 P4 Pd1'
_cod_database_code 1100409
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-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
Pd1 Pd 0.18311(2) 0.15080(2) 0.24216(2)
P1 P 0.1343(1) 0.20272(6) 0.15403(6)
P2 P 0.04368(9) 0.07721(6) 0.23894(6)
O1 O -0.147(3) 0.0512(2) 0.0743(2)
O2 O -0.1872(3) 0.1861(2) 0.0813(2)
C1 C 0.2386(4) 0.2462(3) 0.1141(3)
C2 C 0.3299(4) 0.2156(3) 0.0949(3)
C3 C 0.4106(5) 0.2468(4) 0.0658(3)
C4 C 0.4032(6) 0.3093(4) 0.0570(3)
C5 C 0.3178(6) 0.3411(4) 0.0786(3)
C6 C 0.2356(5) 0.3093(3) 0.1057(3)
C7 C 0.0311(4) 0.2623(3) 0.1536(3)
C8 C -0.0144(5) 0.2834(3) 0.1009(3)
C9 C -0.0837(7) 0.3321(4) 0.1014(5)
C10 C -0.1061(7) 0.3618(4) 0.1531(5)
C11 C -0.0649(7) 0.3411(4) 0.2046(4)
C12 C 0.0046(5) 0.2909(3) 0.2056(3)
C13 C 0.0840(4) 0.1478(3) 0.0982(2)
C14 C 0.1455(4) 0.1304(3) 0.0494(3)
C15 C 0.1127(5) 0.0855(3) 0.0118(3)
C16 C 0.0156(4) 0.0567(4) 0.0186(3)
C17 C -0.0479(4) 0.0748(3) 0.0650(2)
C18 C -0.0141(4) 0.1185(3) 0.1060(2)
C19 C -0.0899(4) 0.1349(2) 0.1545(2)
C20 C -0.1791(4) 0.1709(3) 0.1393(3)
C21 C -0.2504(4) 0.1895(3) 0.1810(3)
C22 C -0.2387(4) 0.1704(3) 0.2381(3)
C23 C -0.1552(4) 0.1326(3) 0.2539(3)
C24 C -0.0776(4) 0.1149(2) 0.2128(2)
C25 C -0.0026(5) 0.0413(3) 0.3075(3)
C26 C 0.0500(6) 0.0530(3) 0.3591(3)
C27 C 0.0202(8) 0.0252(5) 0.4106(4)
C28 C -0.0658(8) -0.0142(5) 0.4120(4)
C29 C -0.1191(6) -0.0262(4) 0.3622(4)
C30 C -0.0887(5) -0.0005(3) 0.3103(3)
C31 C 0.0527(4) 0.0066(3) 0.1943(3)
C32 C 0.1508(5) -0.0202(3) 0.1884(3)
C33 C 0.1634(7) -0.0749(4) 0.1569(4)
C34 C 0.0760(9) -0.1032(4) 0.1332(4)
C35 C -0.0218(8) -0.0792(3) 0.1399(4)
C36 C -0.0337(5) -0.0241(3) 0.1702(3)
C37 C -0.1850(6) 0.0060(3) 0.0344(3)
C38 C -0.2785(5) 0.2202(4) 0.0635(4)
P3 P 0.20477(10) 0.21003(6) 0.33025(6)
P4 P 0.36253(9) 0.12030(6) 0.24243(6)
O3 O 0.5841(3) 0.1483(2) 0.3938(2)
O4 O 0.5245(4) 0.2790(2) 0.3877(2)
C39 C 0.0883(5) 0.2234(3) 0.3768(3)
C40 C -0.0102(4) 0.2142(3) 0.3517(3)
C41 C -0.1041(5) 0.2240(3) 0.3835(4)
C42 C -0.0984(6) 0.2423(3) 0.4410(4)
C43 C -0.0024(6) 0.2515(3) 0.4669(3)
C44 C 0.0903(6) 0.2429(3) 0.4359(3)
C45 C 0.2563(4) 0.2899(3) 0.3245(3)
C46 C 0.2627(5) 0.3176(3) 0.2701(3)
C47 C 0.2976(5) 0.3770(3) 0.2628(4)
C48 C 0.3285(6) 0.4109(3) 0.3111(5)
C49 C 0.3260(7) 0.3843(4) 0.3659(4)
C50 C 0.2901(6) 0.3241(3) 0.3729(3)
C51 C 0.2996(4) 0.1735(2) 0.3815(2)
C52 C 0.2639(5) 0.1379(3) 0.4283(2)
C53 C 0.3334(5) 0.1066(3) 0.4643(3)
C54 C 0.4411(5) 0.1096(3) 0.4543(3)
C55 C 0.4781(4) 0.1428(3) 0.4077(3)
C56 C 0.4096(4) 0.1750(3) 0.3699(2)
C57 C 0.4569(4) 0.2091(3) 0.3193(3)
C58 C 0.5137(4) 0.2634(3) 0.3299(3)
C59 C 0.5526(5) 0.2989(3) 0.2847(3)
C60 C 0.5360(4) 0.2798(3) 0.2276(3)
C61 C 0.4840(4) 0.2252(3) 0.2158(3)
C62 C 0.4448(3) 0.1877(2) 0.2613(2)
C63 C 0.4243(4) 0.0904(3) 0.1754(3)
C64 C 0.5329(5) 0.0895(3) 0.1642(3)
C65 C 0.5742(6) 0.0622(4) 0.1147(4)
C66 C 0.5079(7) 0.0323(4) 0.0756(4)
C67 C 0.3998(7) 0.0328(4) 0.0852(3)
C68 C 0.3592(5) 0.0625(3) 0.1340(3)
C69 C 0.4116(4) 0.0586(3) 0.2915(3)
C70 C 0.5188(5) 0.0464(3) 0.3011(3)
C71 C 0.5511(6) -0.0043(4) 0.3320(4)
C72 C 0.4776(7) -0.0449(4) 0.3548(4)
C73 C 0.3727(7) -0.0332(4) 0.3470(4)
C74 C 0.3393(5) 0.0189(3) 0.3155(3)
C75 C 0.6587(6) 0.1161(4) 0.4297(4)
C76 C 0.5910(7) 0.3301(4) 0.4014(4)
H1 H 0.3367(4) 0.1734(3) 0.1017(3)
H2 H 0.4696(5) 0.2252(4) 0.0522(3)
H3 H 0.4560(6) 0.3301(4) 0.0364(3)
H4 H 0.3148(6) 0.3839(4) 0.0751(3)
H5 H 0.1767(5) 0.3314(3) 0.1185(3)
H6 H 0.0027(5) 0.2642(3) 0.0657(3)
H7 H -0.1156(7) 0.3451(4) 0.0668(5)
H8 H -0.1499(7) 0.3964(4) 0.1529(5)
H9 H -0.0833(7) 0.3605(4) 0.2396(4)
H10 H 0.0327(5) 0.2770(3) 0.2409(3)
H11 H 0.2100(4) 0.1500(3) 0.0427(3)
H12 H 0.1564(5) 0.0739(3) -0.0191(3)
H13 H -0.0064(4) 0.0259(3) -0.0072(3)
H14 H -0.3067(4) 0.2151(3) 0.1706(3)
H15 H -0.2874(4) 0.1830(3) 0.2664(3)
H16 H -0.1501(4) 0.1186(3) 0.2923(3)
H17 H 0.1069(6) 0.0804(3) 0.3591(3)
H18 H 0.0581(8) 0.0330(5) 0.4448(4)
H19 H -0.0867(8) -0.0323(5) 0.4471(4)
H20 H -0.1776(6) -0.0523(4) 0.3633(4)
H21 H -0.1251(5) -0.0106(3) 0.2761(3)
H22 H 0.2095(5) -0.0016(3) 0.2057(3)
H23 H 0.2304(7) -0.0920(4) 0.1520(4)
H24 H 0.0844(9) -0.1397(4) 0.1120(4)
H25 H -0.0806(8) -0.0993(3) 0.1244(4)
H26 H -0.1011(5) -0.0072(3) 0.1745(3)
H27 H -0.2546(19) -0.0072(19) 0.0459(14)
H28 H -0.1378(25) -0.0288(11) 0.0346(18)
H29 H -0.1877(42) 0.0234(8) -0.0043(5)
H30 H -0.2751(25) 0.2278(25) 0.0220(6)
H31 H -0.2805(27) 0.2590(13) 0.084(2)
H32 H -0.3412(6) 0.1969(13) 0.0723(25)
H33 H -0.0144(4) 0.2012(3) 0.3129(3)
H34 H -0.1696(5) 0.2182(3) 0.3656(4)
H35 H -0.1603(6) 0.2484(3) 0.4624(4)
H36 H 0.0007(6) 0.2637(3) 0.5060(3)
H37 H 0.1551(6) 0.2501(3) 0.4542(3)
H38 H 0.2425(5) 0.2951(3) 0.2372(3)
H39 H 0.3003(5) 0.3945(3) 0.2255(4)
H40 H 0.3511(6) 0.4516(3) 0.3066(5)
H41 H 0.3484(7) 0.4068(4) 0.3984(4)
H42 H 0.2885(6) 0.3064(3) 0.4101(3)
H43 H 0.1914(5) 0.1352(3) 0.4355(2)
H44 H 0.3076(5) 0.0834(3) 0.4955(3)
H45 H 0.4880(5) 0.0891(3) 0.4791(3)
H46 H 0.5897(5) 0.3352(3) 0.2924(3)
H47 H 0.5601(4) 0.3041(3) 0.1968(3)
H48 H 0.4747(4) 0.2129(3) 0.1770(3)
H49 H 0.5788(5) 0.1079(3) 0.1910(3)
H50 H 0.6467(6) 0.0639(4) 0.1075(4)
H51 H 0.5358(7) 0.0121(4) 0.0431(4)
H52 H 0.3544(7) 0.0133(4) 0.0590(3)
H53 H 0.2861(5) 0.0639(3) 0.1392(3)
H54 H 0.5693(5) 0.0734(3) 0.2861(3)
H55 H 0.6231(6) -0.0115(4) 0.3376(4)
H56 H 0.4994(7) -0.0799(4) 0.3753(4)
H57 H 0.3225(7) -0.0600(4) 0.3628(4)
H58 H 0.2672(5) 0.0266(3) 0.3109(3)
H59 H 0.7291(7) 0.1235(25) 0.4153(17)
H60 H 0.6439(32) 0.0725(5) 0.4284(23)
H61 H 0.6532(35) 0.1305(21) 0.4694(7)
H62 H 0.5995(43) 0.3330(19) 0.4431(4)
H63 H 0.5594(25) 0.3675(5) 0.3869(25)
H64 H 0.6591(18) 0.3244(15) 0.3833(24)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
P 1.05
Pd 1.50
|
1100410.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-10 13:22:14 +0200 (Thu, 10 Mar 2016) $
#$Revision: 178083 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100410.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_1100410
loop_
_publ_author_name
'Elschenbioich, Christoph'
'Isenburg, Thomas'
'Behrendt, Andreas'
'Frenzen, Gerlinde'
'Harms, Klaus'
_publ_section_title
;
Metal \p-complexes of benzene derivatives XLVIII. Dimethylphosphano
derivatives of bis(benzene) chromium as monodentate and chelating
ligands at \m-ethylidyne-nona(carbonyl)-tri(cobalt). Synthesis via
ETC-autocatalysis, crystal structure determination and redox behavior
of [(Me~2~P-\h^6^-C~6~H~5~)(\h^6^-C~6~H~6~)Cr[(\m-MeC)Co~3~(CO)~8~],
[(Me~2~P-\h^6^-C~6~H~5~)~2~Cr][(\m-MeC) Co~3~(CO)~8~]~2~ and
[(Me~2~P-\h^6^-C~6~H~5~)~2~Cr][\m,-MeC)Co~3~(CO)~7~]
;
_journal_coden_ASTM JORCAI
_journal_issue 1-2
_journal_name_full 'Journal of Organometallic Chemistry'
_journal_page_first 129
_journal_page_last 144
_journal_paper_doi 10.1016/0022-328x(95)05617-x
_journal_volume 501
_journal_year 1995
_chemical_formula_sum 'C25 H25 Co3 Cr O7 P2'
_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 90.36(1)
_cell_angle_beta 110.34(1)
_cell_angle_gamma 113.32(1)
_cell_formula_units_Z 2
_cell_length_a 10.474(2)
_cell_length_b 10.680(1)
_cell_length_c 14.424(2)
_cod_original_formula_sum 'C25 H25 Co3 Cr1 O7 P2'
_cod_database_code 1100410
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
Cr1 Cr 0.23482(13) -0.43987(11) 0.84000(8)
P1 P -0.1578(2) -0.5077(2) 0.67570(13)
P2 P 0.3009(2) -0.0976(2) 0.77818(13)
C1 C 0.0109(8) -0.5374(7) 0.7236(5)
C2 C 0.1172(8) -0.4893(7) 0.6793(5)
H1 H 0.1117(8) -0.4312(7) 0.6335(5)
C3 C 0.2429(9) -0.5181(7) 0.7058(5)
H2 H 0.3186(9) -0.4828(7) 0.6761(5)
C4 C 0.2633(9) -0.6063(7) 0.7780(6)
H3 H 0.3476(9) -0.6230(7) 0.7971(6)
C5 C 0.1577(9) -0.6596(7) 0.8209(6)
H4 H 0.1787(9) -0.7098(7) 0.8795(6)
C6 C 0.0320(9) -0.6274(7) 0.7952(5)
H5 H -0.0274(9) -0.6432(7) 0.8329(5)
C7 C -0.2699(9) -0.6078(8) 0.7443(6)
H6 H -0.3704(9) -0.6122(8) 0.7150(6)
H7 H -0.2234(9) -0.5639(8) 0.8140(6)
H8 H -0.2756(9) -0.7007(8) 0.7402(6)
C8 C -0.2492(9) -0.6209(7) 0.5543(5)
H9 H -0.3503(9) -0.6277(7) 0.5211(5)
H10 H -0.2539(9) -0.7121(7) 0.5642(5)
H11 H -0.1917(9) -0.5830(7) 0.5129(5)
C9 C 0.3215(8) -0.2193(6) 0.8629(5)
C10 C 0.2130(8) -0.2749(6) 0.9068(5)
H12 H 0.1285(8) -0.2489(6) 0.8826(5)
C11 C 0.2255(9) -0.3674(7) 0.9752(5)
H13 H 0.1358(9) -0.4046(7) 0.9948(5)
C12 C 0.3469(8) -0.4056(7) 1.0006(5)
H14 H 0.3399(8) -0.4659(7) 1.0436(5)
C13 C 0.4552(9) -0.3488(8) 0.9592(6)
H15 H 0.5244(9) -0.3749(8) 0.9755(6)
C14 C 0.4428(6) -0.2584(5) 0.8903(4)
H16 H 0.5008(6) -0.2322(5) 0.8557(4)
C15 C 0.4555(6) 0.0649(5) 0.8522(4)
H17 H 0.4326(6) 0.0943(5) 0.9059(4)
H18 H 0.4691(6) 0.1350(5) 0.8096(4)
H19 H 0.5471(6) 0.0519(5) 0.8806(4)
C16 C 0.3725(8) -0.1275(7) 0.6843(5)
H20 H 0.3739(8) -0.0589(7) 0.6405(5)
H21 H 0.3076(8) -0.2192(7) 0.6449(5)
H22 H 0.4736(8) -0.1202(7) 0.7180(5)
Co1 Co -0.16418(11) -0.29601(10) 0.65437(7)
Co2 Co 0.07786(11) -0.08437(9) 0.71776(7)
Co3 Co -0.10292(11) -0.13835(10) 0.80414(7)
C17 C -0.3076(8) -0.3440(7) 0.5327(6)
O1 O -0.4008(6) -0.3702(6) 0.4567(4)
C18 C 0.0009(8) -0.2335(7) 0.6070(5)
O2 O 0.0306(6) -0.2639(5) 0.5415(4)
C19 C -0.2826(9) -0.3162(9) 0.7310(6)
O3 O -0.3920(7) -0.3805(6) 0.7425(5)
C20 C -0.1230(8) -0.1026(7) 0.6702(5)
C21 C -0.2002(9) -0.0255(8) 0.6061(5)
H23 H -0.3057(9) -0.0668(8) 0.5964(5)
H24 H -0.1910(9) -0.0292(8) 0.5416(5)
H25 H -0.1541(9) 0.0702(8) 0.6384(5)
C22 C 0.1193(9) -0.0076(7) 0.8519(6)
O4 O 0.2053(6) 0.0646(5) 0.9256(4)
C23 C 0.1373(10) 0.0562(8) 0.6575(5)
O5 O 0.1750(7) 0.1456(6) 0.6149(4)
O6 O -0.2268(7) 0.0517(6) 0.8343(5)
C24 C -0.0754(9) -0.2123(8) 0.9182(6)
O7 O -0.0656(7) -0.2658(7) 0.9866(4)
C25 C -0.1780(9) -0.0237(8) 0.8235(6)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Co 1.33
Cr 1.35
O 0.68
P 1.05
|
1100411.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-10 13:22:14 +0200 (Thu, 10 Mar 2016) $
#$Revision: 178083 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100411.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_1100411
loop_
_publ_author_name
'Elschenbioich, Christoph'
'Isenburg, Thomas'
'Behrendt, Andreas'
'Frenzen, Gerlinde'
'Harms, Klaus'
_publ_section_title
;
Metal \p-complexes of benzene derivatives XLVIII. Dimethylphosphano
derivatives of bis(benzene) chromium as monodentate and chelating
ligands at \m-ethylidyne-nona(carbonyl)-tri(cobalt). Synthesis via
ETC-autocatalysis, crystal structure determination and redox behavior
of [(Me~2~P-\h^6^-C~6~H~5~)(\h^6^-C~6~H~6~)Cr[(\m-MeC)Co~3~(CO)~8~],
[(Me~2~P-\h^6^-C~6~H~5~)~2~Cr][(\m-MeC) Co~3~(CO)~8~]~2~ and
[(Me~2~P-\h^6^-C~6~H~5~)~2~Cr][\m,-MeC)Co~3~(CO)~7~]
;
_journal_coden_ASTM JORCAI
_journal_issue 1-2
_journal_name_full 'Journal of Organometallic Chemistry'
_journal_page_first 129
_journal_page_last 144
_journal_paper_doi 10.1016/0022-328x(95)05617-x
_journal_volume 501
_journal_year 1995
_chemical_formula_sum 'C36 H28 Co6 Cr O16 P2'
_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 106.54(3)
_cell_angle_beta 94.86(3)
_cell_angle_gamma 93.52(4)
_cell_formula_units_Z 1
_cell_length_a 8.625(4)
_cell_length_b 10.057(5)
_cell_length_c 12.827(6)
_cod_depositor_comments
;
The following atoms were removed from CIF file leaving only atoms from
asymmetric unit:
C13A* C -0.140(12) -0.12390(96) 1.0779(68)
P1A* P -0.151(21) -0.1477(62) 1.20863(62)
Co1A* Co -0.361(18) -0.2949(52) 1.2095(44)
Co2A* Co -0.434(21) -0.2636(41) 1.3943(46)
Co3A* Co -0.309(30) -0.4731(99) 1.3043(16)
C1A* C -0.5000(13) -0.4078(10) 1.2640(11)
C3A* C -0.4648(13) -0.1441(11) 1.3002(10)
C5A* C -0.2397(15) -0.4469(12) 1.1618(11)
C2A* C -0.6593(13) -0.4820(11) 1.2127(11)
H1A* H -0.6503(13) -0.5497(11) 1.1440(11)
H2A* H -0.7295(13) -0.4157(11) 1.2014(11)
H3A* H -0.6991(13) -0.5279(11) 1.2623(11)
C4A* C -0.347(30) -0.4078(41) 1.4567(38)
C7A* C -0.6161(15) -0.2546(12) 1.4503(12)
O5A* O -0.733(54) -0.249(12) 1.484(15)
C8A* C -0.303(25) -0.135(14) 1.4950(48)
O6A* O -0.2171(11) -0.05824(98) 1.55666(82)
O2A* O -0.332(26) -0.430(28) 1.5397(75)
C9A* C -0.390(28) -0.648(20) 1.2630(75)
O7A* O -0.445(82) -0.76(2) 1.2368(96)
C10A* C -0.107(28) -0.488(21) 1.346(20)
O8A* O 0.0163(12) -0.5053(11) 1.37117(99)
O3A* O -0.164(26) -0.5038(22) 1.097(23)
C6A* C -0.470(36) -0.3020(72) 1.0878(75)
O4A* O -0.5395(12) -0.304(1) 1.00672(94)
O1A* O -0.522(53) -0.042(21) 1.298(32)
C11A* C -0.142(31) 0.0274(33) 1.303(25)
H4A* H -0.0492(14) 0.0805(11) 1.2962(12)
H5A* H -0.1404(14) 0.0221(11) 1.3767(12)
H6A* H -0.2322(14) 0.0719(11) 1.2860(12)
C12A* C 0.040(39) -0.201(17) 1.2425(28)
H7A* H 0.1187(14) -0.1311(12) 1.2396(12)
H8A* H 0.0561(14) -0.2884(12) 1.1914(12)
H9A* H 0.0459(14) -0.2109(12) 1.3151(12)
C14A* C -0.237(51) -0.0246(17) 1.046(10)
C15A* C -0.2433(14) -0.0179(14) 0.9353(12)
H10A* H -0.2800(13) 0.0449(12) 1.1010(13)
H11A* H -0.2814(14) 0.0624(14) 0.9190(12)
C16A* C -0.163(16) -0.1081(38) 0.8581(87)
C17A* C -0.0723(15) -0.2042(11) 0.8847(11)
H12A* H -0.1478(15) -0.0853(12) 0.7917(11)
H13A* H 0.0008(15) -0.2480(11) 0.8363(11)
C18A* C -0.0632(14) -0.213(1) 0.9922(13)
H14A* H 0.0137(14) -0.2687(10) 1.0125(13)
Andrius Merkys
2013-11-07
;
_cod_original_formula_sum 'C36 H28 Co6 Cr1 O16 P2'
_cod_database_code 1100411
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
Co1 Co 0.361(18) 0.2949(52) 0.7905(44)
Co2 Co 0.434(21) 0.2636(41) 0.6057(46)
Co3 Co 0.309(30) 0.4731(99) 0.6957(16)
Cr1 Cr 0.000(19) 0.000(6) 1.0000(36)
P1 P 0.151(21) 0.1477(62) 0.79137(62)
C1 C 0.5000(13) 0.4078(10) 0.7360(11)
C2 C 0.6593(13) 0.4820(11) 0.7873(11)
H1 H 0.6503(13) 0.5497(11) 0.8560(11)
H2 H 0.7295(13) 0.4157(11) 0.7986(11)
H3 H 0.6991(13) 0.5279(11) 0.7377(11)
C3 C 0.4648(13) 0.1441(11) 0.6998(10)
O1 O 0.522(53) 0.042(21) 0.702(32)
C4 C 0.347(30) 0.4078(41) 0.5433(38)
O2 O 0.332(26) 0.430(28) 0.4603(75)
C5 C 0.2397(15) 0.4469(12) 0.8382(11)
O3 O 0.164(26) 0.5038(22) 0.903(23)
C6 C 0.470(36) 0.3020(72) 0.9122(75)
O4 O 0.5395(12) 0.304(1) 0.99328(94)
C7 C 0.6161(15) 0.2546(12) 0.5497(12)
O5 O 0.733(54) 0.249(12) 0.516(15)
C8 C 0.303(25) 0.135(14) 0.5050(48)
O6 O 0.2171(11) 0.05824(98) 0.44334(82)
C9 C 0.390(28) 0.648(20) 0.7370(75)
O7 O 0.445(82) 0.76(2) 0.7632(96)
C10 C 0.107(28) 0.488(21) 0.654(20)
O8 O -0.0163(12) 0.5053(11) 0.62883(99)
C11 C 0.142(31) -0.0274(33) 0.697(25)
H4 H 0.0492(14) -0.0805(11) 0.7038(12)
H5 H 0.1404(14) -0.0221(11) 0.6233(12)
H6 H 0.2322(14) -0.0719(11) 0.7140(12)
C12 C -0.040(39) 0.201(17) 0.7575(28)
H7 H -0.1187(14) 0.1311(12) 0.7604(12)
H8 H -0.0561(14) 0.2884(12) 0.8086(12)
H9 H -0.0459(14) 0.2109(12) 0.6849(12)
C13 C 0.140(12) 0.12390(96) 0.9221(68)
C14 C 0.237(51) 0.0246(17) 0.954(10)
H10 H 0.2800(13) -0.0449(12) 0.8990(13)
C15 C 0.2433(14) 0.0179(14) 1.0647(12)
H11 H 0.2814(14) -0.0624(14) 1.0810(12)
C16 C 0.163(16) 0.1081(38) 1.1419(87)
H12 H 0.1478(15) 0.0853(12) 1.2083(11)
C17 C 0.0723(15) 0.2042(11) 1.1153(11)
H13 H -0.0008(15) 0.2480(11) 1.1637(11)
C18 C 0.0632(14) 0.213(1) 1.0078(13)
H14 H -0.0137(14) 0.2687(10) 0.9875(13)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Co 1.33
Cr 1.35
O 0.68
P 1.05
|
1100412.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-10 12:56:37 +0200 (Thu, 10 Mar 2016) $
#$Revision: 178082 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100412.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_1100412
loop_
_publ_author_name
'Hillwig, Ralf'
'Harms, Klaus'
'Dehnicke, Kurt'
_publ_section_title
;
Zur Chemie des Tris(trimethylstannyl) amins. Die Kristallstrukturen von
[Me~3~In--N(SnMe~3~)~3~] and [RClln--N(SnMe~3~)~2~]~2~ mit R\\db Methyl
und Ethyl
;
_journal_coden_ASTM JORCAI
_journal_issue 1-2
_journal_name_full 'Journal of Organometallic Chemistry'
_journal_page_first 327
_journal_page_last 332
_journal_paper_doi 10.1016/0022-328x(95)05706-u
_journal_volume 501
_journal_year 1995
_chemical_formula_sum 'C12 H36 In N Sn3'
_space_group_IT_number 198
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 198
_symmetry_space_group_name_Hall 'P 2ac 2ab 3'
_symmetry_space_group_name_H-M 'P 21 3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 13.057(1)
_cell_length_b 13.057(1)
_cell_length_c 13.057(1)
_cod_depositor_comments
;
The following atoms were removed from CIF file leaving only atoms from
asymmetric unit:
Sn1G* Sn 0.8966(1) 0.2751(1) 0.3204(1)
Sn1I* Sn 0.6796(1) 0.3966(1) 0.2249(1)
C1G* C 0.6834(19) 0.2007(18) 0.5068(20)
C1I* C 0.4932(19) 0.1834(18) 0.2993(20)
C2G* C 1.012(2) 0.3174(18) 0.2138(17)
C3G* C 0.9410(17) 0.1355(18) 0.3942(19)
C4G* C 0.8786(17) 0.3960(17) 0.4293(16)
C2I* C 0.7862(20) 0.5120(18) 0.1826(17)
C3I* C 0.6058(17) 0.4410(18) 0.3645(19)
C4I* C 0.5707(17) 0.3786(17) 0.1040(16)
H1G* H 0.7300(88) 0.2586(18) 0.5052(110)
H2G* H 0.7150(49) 0.1449(41) 0.5446(120)
H3G* H 0.6201(120) 0.2210(46) 0.5401(27)
H1I* H 0.4948(88) 0.2300(18) 0.2414(110)
H2I* H 0.4554(49) 0.2150(41) 0.3551(120)
H3I* H 0.4599(120) 0.1201(46) 0.2790(27)
H4G* H 1.079(12) 0.3060(53) 0.2438(17)
H5G* H 1.0049(38) 0.3894(95) 0.1968(80)
H6G* H 1.0050(92) 0.2766(56) 0.1521(81)
H7G* H 1.0117(68) 0.1201(100) 0.3770(45)
H8G* H 0.8974(30) 0.0802(99) 0.3706(87)
H9G* H 0.9340(46) 0.143(2) 0.4677(120)
H10G* H 0.8640(18) 0.3671(30) 0.4962(120)
H11G* H 0.8221(73) 0.4397(68) 0.4087(82)
H12G* H 0.9410(74) 0.4361(90) 0.4323(48)
H4I* H 0.7562(120) 0.5790(53) 0.1940(17)
H5I* H 0.8032(38) 0.5049(95) 0.1106(80)
H6I* H 0.8479(92) 0.5050(56) 0.2234(81)
H7I* H 0.6230(68) 0.5117(100) 0.3799(45)
H8I* H 0.6294(30) 0.3974(99) 0.4198(87)
H9I* H 0.5323(46) 0.434(2) 0.357(12)
H10I* H 0.5038(18) 0.364(3) 0.1329(120)
H11I* H 0.5913(73) 0.3221(68) 0.0603(82)
H12I* H 0.5677(74) 0.441(9) 0.0639(48)
Andrius Merkys
2013-11-07
;
_cod_original_formula_sum 'C12 H36 In1 N1 Sn3'
_cod_database_code 1100412
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 z,x,y
5 -x,1/2+y,1/2-z
6 1/2-z,-x,1/2+y
7 1/2+z,1/2-x,-y
8 -z,1/2+x,1/2-y
9 y,z,x
10 1/2+y,1/2-z,-x
11 -y,1/2+z,1/2-x
12 1/2-y,-z,1/2+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sn1 Sn 0.7751(1) 0.1796(1) 0.1034(1)
In1 In 0.6507(1) 0.1507(1) 0.3493(1)
N1 N 0.7563(11) 0.2563(11) 0.2437(11)
C1 C 0.7007(19) -0.0068(18) 0.3166(20)
C2 C 0.8174(20) 0.2862(18) -0.0120(17)
C3 C 0.6355(17) 0.1058(18) 0.0590(19)
C4 C 0.8960(17) 0.0707(17) 0.1214(16)
H1 H 0.7586(88) -0.0052(18) 0.270(11)
H2 H 0.6449(49) -0.0446(41) 0.285(12)
H3 H 0.721(12) -0.0401(46) 0.3799(27)
H4 H 0.806(12) 0.2562(53) -0.0790(17)
H5 H 0.8894(38) 0.3032(95) -0.0049(80)
H6 H 0.7766(92) 0.3479(56) -0.0050(81)
H7 H 0.6201(68) 0.123(10) -0.0117(45)
H8 H 0.5802(30) 0.1294(99) 0.1026(87)
H9 H 0.6430(46) 0.0323(20) 0.066(12)
H10 H 0.8671(18) 0.0038(30) 0.136(12)
H11 H 0.9397(73) 0.0913(68) 0.1779(82)
H12 H 0.9361(74) 0.0677(90) 0.0590(48)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
In 1.63
N 0.68
Sn 1.46
|
1100413.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-10 12:56:37 +0200 (Thu, 10 Mar 2016) $
#$Revision: 178082 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100413.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_1100413
loop_
_publ_author_name
'Hillwig, Ralf'
'Harms, Klaus'
'Dehnicke, Kurt'
_publ_section_title
;
Zur Chemie des Tris(trimethylstannyl) amins. Die Kristallstrukturen von
[Me~3~In--N(SnMe~3~)~3~] and [RClln--N(SnMe~3~)~2~]~2~ mit R\\db Methyl
und Ethyl
;
_journal_coden_ASTM JORCAI
_journal_issue 1-2
_journal_name_full 'Journal of Organometallic Chemistry'
_journal_page_first 327
_journal_page_last 332
_journal_paper_doi 10.1016/0022-328x(95)05706-u
_journal_volume 501
_journal_year 1995
_chemical_formula_sum 'C14 H42 Cl2 In2 N2 Sn4'
_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 94.28(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 10.104(2)
_cell_length_b 9.769(2)
_cell_length_c 15.603(4)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 1100413
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
In1 In 0.10840(3) 0.11283(3) 0.00936(2)
Sn1 Sn -0.19521(3) 0.19834(3) -0.12617(2)
Sn2 Sn -0.20314(4) 0.20262(4) 0.09294(2)
Cl1 Cl 0.1369(2) 0.1648(2) 0.16164(10)
N1 N -0.1085(4) 0.1119(4) -0.0095(2)
C1 C 0.2466(6) 0.2319(8) -0.0567(6)
C2 C -0.200(1) 0.0809(10) 0.2062(5)
C3 C -0.4100(6) 0.2157(10) 0.0529(5)
C4 C -0.1196(9) 0.4005(7) 0.1173(5)
C5 C -0.2336(8) 0.4102(7) -0.1049(5)
C6 C -0.0584(6) 0.1916(8) -0.2229(4)
C7 C -0.3767(6) 0.0928(7) -0.1587(4)
H1 H 0.2844(48) 0.3026(42) -0.0187(15)
H2 H 0.2012(15) 0.2739(54) -0.1070(24)
H3 H 0.3169(35) 0.1730(14) -0.0744(37)
H4 H -0.2731(45) 0.1073(53) 0.2397(24)
H5 H -0.1167(33) 0.0949(57) 0.2402(23)
H6 H -0.2088(73) -0.0149(12) 0.1905(5)
H7 H -0.4422(17) 0.3069(23) 0.0646(40)
H8 H -0.4586(10) 0.1489(48) 0.0841(32)
H9 H -0.423(1) 0.1974(69) -0.0083(10)
H10 H -0.1019(59) 0.4132(26) 0.1787(6)
H11 H -0.1815(28) 0.4699(7) 0.0948(37)
H12 H -0.0374(34) 0.4084(24) 0.0983(34)
H13 H -0.2991(42) 0.4191(7) -0.0629(27)
H14 H -0.2670(53) 0.4524(15) -0.1585(9)
H15 H -0.1511(14) 0.4553(13) -0.0837(34)
H16 H 0.0062(34) 0.1199(39) -0.2095(19)
H17 H -0.0133(40) 0.2790(21) -0.2253(25)
H18 H -0.1057(10) 0.1728(57) -0.2781(7)
H19 H -0.4500(8) 0.1571(12) -0.1602(33)
H20 H -0.3895(26) 0.0228(37) -0.1159(19)
H21 H -0.3733(21) 0.0503(46) -0.2147(16)
N1B N 0.1085(4) -0.1119(4) 0.0095(2)
In1B In -0.10840(3) -0.11283(3) -0.00936(2)
Sn1B Sn 0.19521(3) -0.19834(3) 0.12617(2)
Sn2B Sn 0.20314(4) -0.20262(4) -0.09294(2)
Cl1B Cl -0.1369(2) -0.1648(2) -0.16164(10)
C1B C -0.2466(6) -0.2319(8) 0.0567(6)
C5B C 0.2336(8) -0.4102(7) 0.1049(5)
C6B C 0.0584(6) -0.1916(8) 0.2229(4)
C7B C 0.3767(6) -0.0928(7) 0.1587(4)
C2B C 0.200(1) -0.0809(10) -0.2062(5)
C3B C 0.4100(6) -0.2157(10) -0.0529(5)
C4B C 0.1196(9) -0.4005(7) -0.1173(5)
H1B H -0.2844(48) -0.3026(42) 0.0187(15)
H2B H -0.2012(15) -0.2739(54) 0.1070(24)
H3B H -0.3169(35) -0.1730(14) 0.0744(37)
H13B H 0.2991(42) -0.4191(7) 0.0629(27)
H14B H 0.2670(53) -0.4524(15) 0.1585(9)
H15B H 0.1511(14) -0.4553(13) 0.0837(34)
H16B H -0.0062(34) -0.1199(39) 0.2095(19)
H17B H 0.0133(40) -0.2790(21) 0.2253(25)
H18B H 0.1057(10) -0.1728(57) 0.2781(7)
H19B H 0.4500(8) -0.1571(12) 0.1602(33)
H20B H 0.3895(26) -0.0228(37) 0.1159(19)
H21B H 0.3733(21) -0.0503(46) 0.2147(16)
H4B H 0.2731(45) -0.1073(53) -0.2397(24)
H5B H 0.1167(33) -0.0949(57) -0.2402(23)
H6B H 0.2088(73) 0.0149(12) -0.1905(5)
H7B H 0.4422(17) -0.3069(23) -0.0646(40)
H8B H 0.4586(10) -0.1489(48) -0.0841(32)
H9B H 0.423(1) -0.1974(69) 0.0083(10)
H10B H 0.1019(59) -0.4132(26) -0.1787(6)
H11B H 0.1815(28) -0.4699(7) -0.0948(37)
H12B H 0.0374(34) -0.4084(24) -0.0983(34)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
In 1.35
N 0.68
Sn 1.46
|
1100414.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-10 12:56:37 +0200 (Thu, 10 Mar 2016) $
#$Revision: 178082 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100414.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_1100414
loop_
_publ_author_name
'Hillwig, Ralf'
'Harms, Klaus'
'Dehnicke, Kurt'
_publ_section_title
;
Zur Chemie des Tris(trimethylstannyl) amins. Die Kristallstrukturen von
[Me~3~In--N(SnMe~3~)~3~] and [RClln--N(SnMe~3~)~2~]~2~ mit R\\db Methyl
und Ethyl
;
_journal_coden_ASTM JORCAI
_journal_issue 1-2
_journal_name_full 'Journal of Organometallic Chemistry'
_journal_page_first 327
_journal_page_last 332
_journal_paper_doi 10.1016/0022-328x(95)05706-u
_journal_volume 501
_journal_year 1995
_chemical_formula_sum 'C16 H46 Cl2 In2 N2 Sn4'
_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 94.71(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 11.262(1)
_cell_length_b 9.931(2)
_cell_length_c 14.603(1)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 1100414
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
In1 In 0.59571(3) 0.11311(4) 0.00676(2)
Sn1 Sn 0.30982(3) 0.19890(4) -0.11813(3)
Sn2 Sn 0.32897(4) 0.18816(4) 0.11739(3)
Cl1 Cl 0.64198(14) 0.1537(2) 0.17003(10)
N1 N 0.4004(4) 0.1077(5) 0.0002(3)
C1 C 0.7084(6) 0.2411(7) -0.0656(5)
C2 C 0.8336(7) 0.2481(12) -0.0259(7)
C3 C 0.2794(8) 0.4057(8) -0.0860(6)
C4 C 0.1447(6) 0.0957(8) -0.1465(5)
C5 C 0.4239(6) 0.2008(8) -0.2266(5)
C6 C 0.1402(6) 0.1989(11) 0.0883(6)
C7 C 0.3552(8) 0.0641(9) 0.2360(5)
C8 C 0.4018(8) 0.3833(8) 0.1453(6)
H1 H 0.7078(6) 0.23090(7) -0.1298(5)
H2 H 0.6746(6) 0.3331(7) -0.0672(5)
H3 H 0.8736(23) 0.3244(55) -0.0529(46)
H4 H 0.8749(22) 0.1645(38) -0.0395(52)
H5 H 0.8352(7) 0.2601(89) 0.0408(11)
H6 H 0.2338(48) 0.4111(8) -0.0318(26)
H7 H 0.2345(49) 0.4491(18) -0.1383(17)
H8 H 0.3560(8) 0.4516(17) -0.0734(42)
H9 H 0.0787(6) 0.1593(13) -0.1434(37)
H10 H 0.1378(22) 0.0241(36) -0.1010(23)
H11 H 0.1418(21) 0.0561(47) -0.2081(15)
H12 H 0.4068(34) 0.2804(30) -0.2651(22)
H13 H 0.4107(35) 0.1193(27) -0.2638(22)
H14 H 0.5071(6) 0.2037(56) -0.2009(5)
H15 H 0.1207(7) 0.2723(48) 0.0448(39)
H16 H 0.1025(8) 0.2159(74) 0.1453(10)
H17 H 0.1109(10) 0.1135(28) 0.0615(46)
H18 H 0.3102(47) 0.1007(37) 0.2850(16)
H19 H 0.4402(11) 0.0617(53) 0.2568(26)
H20 H 0.3274(53) -0.0274(8) 0.2209(13)
H21 H 0.422(5) 0.3931(23) 0.2115(7)
H22 H 0.3431(21) 0.4519(8) 0.1244(38)
H23 H 0.4738(31) 0.3947(23) 0.1127(33)
N1B* N 0.5996(4) -0.1077(5) -0.0002(3)
In1B* In 0.40429(3) -0.11311(4) -0.00676(2)
Sn1B* Sn 0.69018(3) -0.19890(4) 0.11813(3)
Sn2B* Sn 0.67103(4) -0.18816(4) -0.11739(3)
Cl1B* Cl 0.35802(14) -0.1537(2) -0.17003(10)
C1B* C 0.2916(6) -0.2411(7) 0.0656(5)
C3B* C 0.7206(8) -0.4057(8) 0.0860(6)
C4B* C 0.8553(6) -0.0957(8) 0.1465(5)
C5B* C 0.5761(6) -0.2008(8) 0.2266(5)
C6B* C 0.8598(6) -0.1989(11) -0.0883(6)
C7B* C 0.6448(8) -0.0641(9) -0.2360(5)
C8B* C 0.5982(8) -0.3833(8) -0.1453(6)
C2B* C 0.1664(7) -0.2481(12) 0.0259(7)
H1B* H 0.2922(6) -0.23090(7) 0.1298(5)
H2B* H 0.3254(6) -0.3331(7) 0.0672(5)
H6B* H 0.7662(48) -0.4111(8) 0.0318(26)
H7B* H 0.7655(49) -0.4491(18) 0.1383(17)
H8B* H 0.6440(8) -0.4516(17) 0.0734(42)
H9B* H 0.9213(6) -0.1593(13) 0.1434(37)
H10B* H 0.8622(22) -0.0241(36) 0.1010(23)
H11B* H 0.8582(21) -0.0561(47) 0.2081(15)
H12B* H 0.5932(34) -0.2804(30) 0.2651(22)
H13B* H 0.5893(35) -0.1193(27) 0.2638(22)
H14B* H 0.4929(6) -0.2037(56) 0.2009(5)
H15B* H 0.8793(7) -0.2723(48) -0.0448(39)
H16B* H 0.8975(8) -0.2159(74) -0.1453(10)
H17B* H 0.8891(10) -0.1135(28) -0.0615(46)
H18B* H 0.6898(47) -0.1007(37) -0.2850(16)
H19B* H 0.5598(11) -0.0617(53) -0.2568(26)
H20B* H 0.6726(53) 0.0274(8) -0.2209(13)
H21B* H 0.578(5) -0.3931(23) -0.2115(7)
H22B* H 0.6569(21) -0.4519(8) -0.1244(38)
H23B* H 0.5262(31) -0.3947(23) -0.1127(33)
H3B* H 0.1264(23) -0.3244(55) 0.0529(46)
H4B* H 0.1251(22) -0.1645(38) 0.0395(52)
H5B* H 0.1648(7) -0.2601(89) -0.0408(11)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
In 1.35
N 0.68
Sn 1.46
|
1100415.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-06 19:41:43 +0200 (Sun, 06 Mar 2016) $
#$Revision: 177958 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100415.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_1100415
loop_
_publ_author_name
'Elschenbroich, Christoph'
'Schmidt, Eckhardt'
'Metz, Bernhard'
'Harms, Klaus'
_publ_section_title
;
Metal \p complexes of benzene derivatives. 47. Zircona[1]metallocyclophanes:
synthesis, properties, and structure of
(tBu-\h^5^-C~5~H~4~)~2~Zr(\h^1^-1,\h^1^-1')(\h^6^-C~6~H~5~)~2~V
and its chromium analog
;
_journal_coden_ASTM ORGND7
_journal_issue 9
_journal_name_full Organometallics
_journal_page_first 4043
_journal_page_last 4045
_journal_paper_doi 10.1021/om00009a005
_journal_volume 14
_journal_year 1995
_chemical_formula_sum 'C30 H36 V Zr'
_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 98.00(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 16.404(1)
_cell_length_b 19.308(1)
_cell_length_c 7.530(1)
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_original_formula_sum 'C30 H36 V1 Zr1'
_cod_database_code 1100415
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
5 -x,-y,-z
6 x,-y,-1/2+z
7 -1/2-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
Zr1 Zr 0.00000 0.32329(3) 0.25000
V1 V 0.00000 0.15477(6) 0.25000
C1 C 0.0549(3) 0.2335(3) 0.1003(7)
C2 C -0.0028(3) 0.1945(3) -0.0217(7)
C3 C -0.0002(4) 0.1211(3) -0.0311(7)
C4 C 0.0612(3) 0.0834(3) 0.0767(7)
C5 C 0.1220(3) 0.1195(3) 0.1902(7)
C6 C 0.1190(3) 0.1932(3) 0.1983(7)
C7 C -0.0767(3) 0.3490(3) -0.0606(7)
C8 C -0.0455(3) 0.4126(3) 0.0131(7)
C9 C -0.0888(2) 0.4299(3) 0.1554(7)
C10 C -0.1484(3) 0.3781(3) 0.1716(6)
C11 C -0.1406(3) 0.3288(3) 0.0359(6)
C12 C -0.2159(3) 0.3851(3) 0.2916(7)
C13 C -0.2800(3) 0.3272(3) 0.2530(9)
C14 C -0.1799(3) 0.3812(4) 0.4915(7)
C15 C -0.2592(4) 0.4538(3) 0.2548(9)
H1 H -0.0451(30) 0.2174(27) -0.0985(65)
H2 H -0.0376(39) 0.1014(39) -0.0918(89)
H3 H 0.0589(29) 0.0331(31) 0.0798(66)
H4 H 0.1633(44) 0.0975(40) 0.2696(96)
H5 H 0.1537(36) 0.2150(34) 0.2718(77)
H6 H -0.0635(32) 0.3210(27) -0.1552(78)
H7 H -0.0060(39) 0.4358(30) -0.0135(81)
H8 H -0.0847(32) 0.4714(32) 0.2181(76)
H9 H -0.1744(42) 0.2851(45) 0.0148(92)
H10 H -0.2545(7) 0.2825(4) 0.2895(50)
H11 H -0.3004(19) 0.3261(14) 0.1244(12)
H12 H -0.3259(12) 0.3358(12) 0.3204(44)
H13 H -0.1487(22) 0.3381(11) 0.5145(13)
H14 H -0.2248(4) 0.3823(23) 0.5648(7)
H15 H -0.1432(21) 0.4208(12) 0.5224(15)
H16 H -0.2202(7) 0.4916(3) 0.2881(50)
H17 H -0.3049(16) 0.4571(9) 0.3256(42)
H18 H -0.2806(21) 0.4572(9) 0.1270(13)
C1A C -0.0549(3) 0.2335(3) 0.3997(7)
C7A C 0.0767(3) 0.3490(3) 0.5606(7)
C8A C 0.0455(3) 0.4126(3) 0.4869(7)
C9A C 0.0888(2) 0.4299(3) 0.3446(7)
H7A H 0.0060(39) 0.4358(30) 0.5135(81)
C10A C 0.1484(3) 0.3781(3) 0.3284(6)
C11A C 0.1406(3) 0.3288(3) 0.4641(6)
H6A H 0.0635(32) 0.3210(27) 0.6552(78)
C12A C 0.2159(3) 0.3851(3) 0.2084(7)
C13A C 0.2800(3) 0.3272(3) 0.2470(9)
H10A H 0.2545(7) 0.2825(4) 0.2105(50)
H11A H 0.3004(19) 0.3261(14) 0.3756(12)
H12A H 0.3259(12) 0.3358(12) 0.1796(44)
C14A C 0.1799(3) 0.3812(4) 0.0085(7)
H13A H 0.1487(22) 0.3381(11) -0.0145(13)
H14A H 0.2248(4) 0.3823(23) -0.0648(7)
H15A H 0.1432(21) 0.4208(12) -0.0224(15)
C15A C 0.2592(4) 0.4538(3) 0.2452(9)
H16A H 0.2202(7) 0.4916(3) 0.2119(50)
H17A H 0.3049(16) 0.4571(9) 0.1744(42)
H18A H 0.2806(21) 0.4572(9) 0.3730(13)
H9A H 0.1744(42) 0.2851(45) 0.4852(92)
H8A H 0.0847(32) 0.4714(32) 0.2819(76)
C2A C 0.0028(3) 0.1945(3) 0.5217(7)
C3A C 0.0002(4) 0.1211(3) 0.5311(7)
H1A H 0.0451(30) 0.2174(27) 0.5985(65)
C4A C -0.0612(3) 0.0834(3) 0.4233(7)
C5A C -0.1220(3) 0.1195(3) 0.3098(7)
H3A H -0.0589(29) 0.0331(31) 0.4202(66)
C6A C -0.1190(3) 0.1932(3) 0.3017(7)
H5A H -0.1537(36) 0.2150(34) 0.2282(77)
H4A H -0.1633(44) 0.0975(40) 0.2304(96)
H2A H 0.0376(39) 0.1014(39) 0.5918(89)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
V 1.27
Zr 1.57
|
1100416.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100416.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_1100416
_chemical_formula_sum 'C17 H26 N2 O'
_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 9.109(1)
_cell_length_b 9.436(1)
_cell_length_c 19.077(1)
_cod_original_formula_sum 'C17 H26 N2 O1'
_cod_database_code 1100416
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-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 0.0597(2) 0.0308(2) 0.55692(9)
N1 N -0.0024(2) 0.16748(14) 0.57987(7)
O1 O -0.00763(15) 0.25161(13) 0.51659(6)
C2 C 0.1112(2) 0.2108(2) 0.47204(10)
C3 C 0.1333(2) 0.0546(2) 0.48500(9)
C4 C 0.0486(2) -0.0423(2) 0.43565(9)
N2 N -0.0137(2) -0.15294(14) 0.48020(7)
C5 C -0.0611(2) -0.0785(2) 0.54381(9)
C6 C 0.0778(2) 0.2426(2) 0.63671(10)
C7 C 0.0466(3) 0.1575(3) 0.70235(10)
C8 C 0.2437(2) 0.2563(3) 0.62657(13)
C9 C 0.0084(4) 0.3895(3) 0.6426(2)
C10 C -0.1341(2) -0.2279(2) 0.44621(11)
C11 C -0.0854(2) -0.3152(2) 0.38405(10)
C12 C -0.1515(3) -0.3007(3) 0.31959(12)
C13 C -0.1077(4) -0.3810(3) 0.26329(13)
C14 C 0.0018(4) -0.4773(3) 0.27080(13)
C15 C 0.0688(3) -0.4945(2) 0.33435(13)
C16 C 0.0246(3) -0.4142(2) 0.39078(11)
C17 C -0.0855(3) -0.1783(2) 0.60465(12)
H1 H 0.1310(2) -0.0047(2) 0.59118(9)
H2 H 0.1993(2) 0.2634(2) 0.48368(10)
H3 H 0.0869(2) 0.2281(2) 0.42327(10)
H4 H 0.2378(2) 0.0300(2) 0.48627(9)
H5 H -0.0286(2) 0.0098(2) 0.41186(9)
H6 H 0.1136(2) -0.0830(2) 0.40076(9)
H7 H -0.1531(2) -0.0285(2) 0.53389(9)
H8 H 0.0824(3) 0.2080(3) 0.74255(10)
H9 H 0.0949(3) 0.0673(3) 0.69926(10)
H10 H -0.0573(3) 0.1432(3) 0.70686(10)
H11 H 0.2859(2) 0.3026(3) 0.66660(13)
H12 H 0.2633(2) 0.3112(3) 0.58525(13)
H13 H 0.2861(2) 0.1637(3) 0.62149(13)
H14 H 0.0468(4) 0.4371(3) 0.6831(2)
H15 H -0.0961(4) 0.3801(3) 0.6470(2)
H16 H 0.0310(4) 0.4435(3) 0.6013(2)
H17 H -0.2067(2) -0.1595(2) 0.43079(11)
H18 H -0.1807(2) -0.2898(2) 0.48016(11)
H19 H -0.2271(3) -0.2355(3) 0.31403(12)
H20 H -0.1532(4) -0.3695(3) 0.22002(13)
H21 H 0.0314(4) -0.5316(3) 0.23265(13)
H22 H 0.1441(3) -0.5603(2) 0.33945(13)
H23 H 0.0698(3) -0.4270(2) 0.43404(11)
H24 H -0.1634(3) -0.2430(2) 0.59340(12)
H25 H -0.1116(3) -0.1248(2) 0.64559(12)
H26 H 0.0029(3) -0.2306(2) 0.61360(12)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
|
1100417.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100417.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_1100417
_chemical_formula_sum 'C20 H24 N2 O'
_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 108.24(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 9.838(1)
_cell_length_b 8.374(1)
_cell_length_c 11.279(1)
_cod_original_sg_symbol_H-M 'P 21'
_cod_original_formula_sum 'C20 H24 N2 O1'
_cod_database_code 1100417
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
C1 C 0.5616(3) 0.5766(3) 0.7697(2)
N1 N 0.6147(2) 0.6375(3) 0.6706(2)
O1 O 0.4848(2) 0.6727(3) 0.5712(2)
C2 C 0.3841(3) 0.5472(5) 0.5718(3)
C3 C 0.4118(3) 0.5086(4) 0.7088(2)
C4 C 0.3192(3) 0.5933(4) 0.7741(3)
N2 N 0.4190(3) 0.6555(3) 0.8897(2)
C5 C 0.5417(3) 0.7115(3) 0.8532(2)
C6 C 0.6974(4) 0.5183(4) 0.6255(3)
C7 C 0.7665(3) 0.5934(3) 0.5381(3)
C8 C 0.7294(3) 0.5528(4) 0.4150(3)
C9 C 0.7963(5) 0.6224(5) 0.3375(3)
C10 C 0.8987(4) 0.7330(6) 0.3798(4)
C11 C 0.9385(4) 0.7751(6) 0.5030(5)
C12 C 0.8724(4) 0.7064(5) 0.5814(3)
C13 C 0.3565(5) 0.7791(4) 0.9486(3)
C14 C 0.2780(3) 0.7127(4) 1.0323(3)
C15 C 0.1351(5) 0.7315(10) 1.0139(5)
C16 C 0.0746(5) 0.6702(14) 1.1061(6)
C17 C 0.1569(6) 0.5984(7) 1.2069(5)
C18 C 0.2903(5) 0.5811(5) 1.2243(4)
C19 C 0.3523(4) 0.6402(4) 1.1411(3)
C20 C 0.6709(4) 0.7459(5) 0.9625(3)
H1 H 0.6290(3) 0.4907(3) 0.8213(2)
H2 H 0.4013(3) 0.4489(5) 0.5243(3)
H3 H 0.2809(3) 0.5855(5) 0.5316(3)
H4 H 0.4108(3) 0.3961(4) 0.7213(2)
H5 H 0.2676(3) 0.6770(4) 0.7243(3)
H6 H 0.2541(3) 0.5217(4) 0.7913(3)
H7 H 0.5148(3) 0.8070(3) 0.8040(2)
H8 H 0.6305(4) 0.4279(4) 0.5802(3)
H9 H 0.7749(4) 0.4695(4) 0.7003(3)
H10 H 0.6654(3) 0.4850(4) 0.3863(3)
H11 H 0.7707(5) 0.5931(5) 0.2566(3)
H12 H 0.9473(4) 0.7860(6) 0.3196(4)
H13 H 1.0034(4) 0.8431(6) 0.5309(5)
H14 H 0.9011(4) 0.7383(5) 0.6692(3)
H15 H 0.2934(5) 0.8405(4) 0.8865(3)
H16 H 0.4293(5) 0.8461(4) 0.9952(3)
H17 H 0.0781(5) 0.7827(10) 0.9438(5)
H18 H -0.0290(5) 0.6820(14) 1.0934(6)
H19 H 0.1102(6) 0.5533(7) 1.2765(5)
H20 H 0.3558(5) 0.5181(5) 1.3069(4)
H21 H 0.4517(4) 0.6303(4) 1.1599(3)
H22 H 0.7500(4) 0.7722(5) 0.9335(3)
H23 H 0.6943(4) 0.6534(5) 1.0153(3)
H24 H 0.6512(4) 0.8342(5) 1.0089(3)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
|
1100418.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-06 02:26:03 +0200 (Sun, 06 Mar 2016) $
#$Revision: 177942 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100418.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_1100418
loop_
_publ_author_name
'Grigoriev, E. V.'
'Yashina, N. S.'
'Prischenko, A. A.'
'Livantsov, M. V.'
'Petrosyan, V. S.'
'Massa, W.'
'Harms, K.'
'Wocadlo, S.'
'Pellerito, L.'
_publ_section_title
;
Organotin(IV) complexes with tetraethyl ethylene- and propylene-diphosphonates
;
_journal_coden_ASTM AOCHEX
_journal_issue 1
_journal_name_full 'Applied Organometallic Chemistry'
_journal_page_first 11
_journal_page_last 22
_journal_paper_doi 10.1002/aoc.590090104
_journal_volume 9
_journal_year 1995
_chemical_formula_sum 'C23 H36 Cl2 O6 P2 Sn'
_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 12.780(4)
_cell_length_b 13.900(3)
_cell_length_c 16.427(5)
_cod_original_formula_sum 'C23 H36 Cl2 O6 P2 Sn1'
_cod_database_code 1100418
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-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
Sn1 Sn 0.0885(1) 0.2547(1) 0.8390(1)
Cl1 Cl 0.0132(4) 0.4074(3) 0.8896(3)
Cl2 Cl 0.1149(3) 0.1855(3) 0.9754(3)
C1 C -0.0566(11) 0.1852(12) 0.8188(10)
C2 C -0.1421(12) 0.2116(12) 0.8678(14)
C3 C -0.2458(14) 0.1744(13) 0.8532(11)
C4 C -0.2528(15) 0.1016(14) 0.7937(12)
C5 C -0.1699(14) 0.0758(13) 0.7486(11)
C6 C -0.0754(14) 0.1177(11) 0.7626(9)
C7 C 0.2382(12) 0.3102(12) 0.8260(9)
C8 C 0.2888(15) 0.3566(16) 0.8957(12)
C9 C 0.3885(23) 0.3923(19) 0.8871(17)
C10 C 0.4418(20) 0.3844(20) 0.8193(20)
C11 C 0.3972(15) 0.3479(15) 0.7480(15)
C12 C 0.2946(14) 0.3093(14) 0.7500(12)
P1 P 0.2299(3) 0.0283(3) 0.7941(3)
O1 O 0.1650(8) 0.1154(8) 0.7841(7)
P2 P -0.0174(4) -0.1654(3) 0.8767(3)
O2 O 0.0664(9) 0.3039(9) 0.6989(6)
O3 O 0.3020(9) 0.0249(8) 0.8696(8)
C13 C 0.3730(16) 0.1045(16) 0.9014(15)
C14 C 0.4675(17) 0.1039(18) 0.8739(16)
O4 O 0.3057(10) 0.012(1) 0.7228(9)
C15 C 0.3185(31) 0.0693(24) 0.5926(16)
C16 C 0.2676(20) 0.0065(22) 0.6368(15)
O5 O -0.0977(14) -0.1295(10) 0.9391(10)
C17 C -0.1679(26) -0.0634(20) 0.9306(19)
C18 C -0.2564(25) -0.0787(18) 0.9925(20)
O6 O 0.0394(9) -0.2488(11) 0.9227(6)
C19 C -0.0134(20) -0.3335(13) 0.9423(10)
C20 C -0.0483(30) -0.3334(22) 1.0330(17)
C21 C 0.1584(15) -0.0808(13) 0.8004(13)
C22 C 0.0715(19) -0.0645(13) 0.8697(14)
C23 C 0.2273(18) -0.1710(13) 0.8232(16)
H1 H -0.1313(12) 0.2551(12) 0.9116(14)
H2 H -0.3054(14) 0.1974(13) 0.8818(11)
H3 H -0.3178(15) 0.0700(14) 0.7853(12)
H4 H -0.1771(14) 0.0286(13) 0.7072(11)
H5 H -0.0182(14) 0.0974(11) 0.7299(9)
H6 H 0.2532(15) 0.3619(16) 0.9462(12)
H7 H 0.4199(23) 0.4240(19) 0.9321(17)
H8 H 0.513(2) 0.4041(20) 0.8185(20)
H9 H 0.4354(15) 0.3491(15) 0.6984(15)
H10 H 0.2637(14) 0.2833(14) 0.7023(12)
H11 H 0.3408(16) 0.1673(16) 0.8878(15)
H12 H 0.3758(16) 0.0997(16) 0.9615(15)
H13 H 0.5068(17) 0.1573(18) 0.8979(16)
H14 H 0.4663(17) 0.1109(18) 0.8145(16)
H15 H 0.5013(17) 0.0429(18) 0.8882(16)
H16 H 0.2939(31) 0.0658(24) 0.5361(16)
H17 H 0.3935(31) 0.0551(24) 0.5945(16)
H18 H 0.3060(31) 0.1341(24) 0.6140(16)
H19 H 0.2792(20) -0.0591(22) 0.6150(15)
H20 H 0.1917(20) 0.0203(22) 0.6348(15)
H21 H -0.1966(26) -0.0655(20) 0.8746(19)
H22 H -0.1357(26) 0.0006(20) 0.9391(19)
H23 H -0.3091(25) -0.0281(18) 0.9859(20)
H24 H -0.2277(25) -0.0762(18) 1.0478(20)
H25 H -0.2888(25) -0.1417(18) 0.9833(20)
H26 H 0.033(2) -0.3892(13) 0.9322(10)
H27 H -0.0757(20) -0.3402(13) 0.9069(10)
H28 H -0.085(3) -0.3936(22) 1.0453(17)
H29 H -0.0954(30) -0.2789(22) 1.0428(17)
H30 H 0.0133(30) -0.3276(22) 1.0681(17)
H31 H 0.1227(15) -0.0929(13) 0.7472(13)
H32 H 0.0312(19) -0.0054(13) 0.8573(14)
H33 H 0.1065(19) -0.0552(13) 0.9229(14)
H34 H 0.2806(18) -0.1810(13) 0.7811(16)
H35 H 0.1826(18) -0.2281(13) 0.8269(16)
H36 H 0.2616(18) -0.1600(13) 0.8758(16)
O2C* O -0.0664(9) -0.1961(9) 0.8011(6)
Sn1C* Sn -0.0885(1) -0.2453(1) 0.6610(1)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
O 0.68
P 1.05
Sn 1.46
|
1100419.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-10 13:31:38 +0200 (Thu, 10 Mar 2016) $
#$Revision: 178085 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100419.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_1100419
loop_
_publ_author_name
'Avtomonov, Evgeni V.'
'Megges, Klaus'
'Li, Xiaowang'
'Lorberth, J\"org'
'Wocadlo, Sigrid'
'Massa, Werner'
'Harms, Klaus'
'Churakov, Andrei V.'
'Howard, Judith A. K'
_publ_section_title
;
Syntheses and structures of cyclopentadienyl arsenic compounds II.
Pentamethyl- and tetraisopropylcyclopentadienyl arsenic amido derivatives
;
_journal_coden_ASTM JORCAI
_journal_issue 1
_journal_name_full 'Journal of Organometallic Chemistry'
_journal_page_first 79
_journal_page_last 89
_journal_paper_doi 10.1016/s0022-328x(97)00328-8
_journal_volume 544
_journal_year 1997
_chemical_formula_sum 'C40 H64 As4 N4'
_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 80.099(1)
_cell_angle_beta 67.620(1)
_cell_angle_gamma 89.063(1)
_cell_formula_units_Z 2
_cell_length_a 11.5376(2)
_cell_length_b 13.2343(2)
_cell_length_c 14.9910(1)
_cod_database_code 1100419
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
As1 As 0.45415(6) 0.13579(5) 0.45086(4)
N1 N 0.4642(5) 0.0446(4) 0.3687(4)
As2 As 0.58844(6) -0.04907(5) 0.32708(4)
N2 N 0.3528(5) 0.0587(4) 0.5726(4)
As3 As 0.08936(6) -0.35884(5) 0.45376(5)
N3 N 0.1593(7) -0.4450(5) 0.3658(5)
As4 As 0.08120(6) -0.53839(5) 0.32385(5)
N4 N 0.0758(5) -0.4435(4) 0.5719(4)
C1 C 0.3239(6) 0.2267(5) 0.4210(4)
C2 C 0.2233(6) 0.1682(5) 0.4075(5)
C3 C 0.2319(6) 0.1967(5) 0.3138(5)
C4 C 0.3375(6) 0.2751(5) 0.2606(5)
C5 C 0.3899(6) 0.2943(5) 0.3229(5)
C6 C 0.2743(7) 0.2888(6) 0.5061(5)
C7 C 0.1253(6) 0.0956(5) 0.4877(6)
C8 C 0.1467(8) 0.1648(7) 0.2674(7)
C9 C 0.3681(8) 0.3256(7) 0.1560(6)
C10 C 0.4947(8) 0.3716(7) 0.3031(6)
C11 C 0.7331(6) 0.0426(5) 0.2178(5)
C12 C 0.6879(7) 0.0572(6) 0.1352(5)
C13 C 0.7468(7) -0.0063(6) 0.0730(5)
C14 C 0.8384(6) -0.0622(5) 0.1049(5)
C15 C 0.8356(6) -0.0324(5) 0.1880(5)
C16 C 0.7666(10) 0.1401(7) 0.2455(7)
C17 C 0.5913(11) 0.1315(11) 0.1253(7)
C18 C 0.7291(10) -0.0211(11) -0.0189(6)
C19 C 0.9216(9) -0.1386(6) 0.0502(6)
C20 C 0.9198(7) -0.0610(7) 0.2419(6)
C21 C 0.2473(6) -0.2723(5) 0.4256(5)
C22 C 0.3638(6) -0.3339(5) 0.4111(5)
C23 C 0.4472(6) -0.3078(5) 0.3180(5)
C24 C 0.3955(6) -0.2289(5) 0.2637(5)
C25 C 0.2805(6) -0.2054(5) 0.3254(5)
C26 C 0.2151(7) -0.2103(6) 0.5092(5)
C27 C 0.3824(7) -0.4055(6) 0.4938(6)
C28 C 0.5764(7) -0.3452(7) 0.2722(6)
C29 C 0.4649(8) -0.1809(7) 0.1592(5)
C30 C 0.1963(7) -0.1275(6) 0.3046(6)
C31 C 0.0255(6) -0.4475(5) 0.2221(5)
C32 C 0.1510(7) -0.4147(6) 0.1393(5)
C33 C 0.1724(7) -0.4792(6) 0.0741(5)
C34 C 0.0643(7) -0.5515(5) 0.1041(5)
C35 C -0.0269(6) -0.5302(5) 0.1878(5)
C36 C -0.0629(9) -0.3651(6) 0.2631(6)
C37 C 0.2251(10) -0.3217(8) 0.1345(7)
C38 C 0.2869(8) -0.4761(9) -0.0186(6)
C39 C 0.0574(11) -0.6321(7) 0.0473(7)
C40 C -0.1591(7) -0.5767(7) 0.2392(6)
H1 H 0.3976(68) 0.0301(52) 0.3567(50)
H2 H 0.3161(61) -0.0067(51) 0.5697(46)
H3 H 0.2114(70) -0.4496(61) 0.3512(58)
H4 H 0.116(11) -0.5150(88) 0.5731(82)
H5 H 0.2109(92) 0.3344(74) 0.4969(69)
H6 H 0.3328(64) 0.3256(51) 0.5228(49)
H7 H 0.2373(67) 0.2441(55) 0.5623(56)
H8 H 0.066(11) 0.0702(82) 0.4627(80)
H9 H 0.0803(81) 0.1236(65) 0.5541(65)
H10 H 0.1750(91) 0.0285(74) 0.4930(68)
H11 H 0.0949(88) 0.1105(73) 0.3084(68)
H12 H 0.1910(93) 0.1269(76) 0.2229(74)
H13 H 0.1265(81) 0.2271(70) 0.2360(64)
H14 H 0.4258(81) 0.3908(66) 0.1423(60)
H15 H 0.3075(91) 0.3551(70) 0.1487(65)
H16 H 0.3938(96) 0.2826(79) 0.1149(77)
H17 H 0.5188(73) 0.4094(60) 0.2348(61)
H18 H 0.5301(87) 0.3417(71) 0.3224(67)
H19 H 0.4708(81) 0.4249(68) 0.3414(65)
H20 H 0.8369(92) 0.1821(73) 0.1815(73)
H21 H 0.6969(89) 0.1757(69) 0.2655(66)
H22 H 0.7924(60) 0.1231(49) 0.2903(51)
H23 H 0.582(10) 0.1374(83) 0.0571(86)
H24 H 0.541(11) 0.1556(81) 0.1778(82)
H25 H 0.6429(87) 0.2133(75) 0.1258(66)
H26 H 0.675(14) 0.014(12) -0.026(11)
H27 H 0.8127(94) 0.0053(71) -0.0810(73)
H28 H 0.6987(92) -0.1050(79) -0.0084(71)
H29 H 0.9906(72) -0.1622(56) 0.0697(52)
H30 H 0.8910(78) -0.2046(69) 0.0577(60)
H31 H 0.9434(58) -0.1058(47) -0.0121(49)
H32 H 0.971(10) -0.1029(81) 0.2074(79)
H33 H 0.9744(69) -0.0068(55) 0.2321(50)
H34 H 0.8744(73) -0.1022(59) 0.3164(59)
H35 H 0.2904(81) -0.1643(64) 0.4976(60)
H36 H 0.1889(74) -0.2639(61) 0.5719(60)
H37 H 0.1366(81) -0.1746(63) 0.5122(60)
H38 H 0.4603(86) -0.4034(64) 0.4756(62)
H39 H 0.3234(77) -0.4681(63) 0.5187(58)
H40 H 0.3574(84) -0.3739(68) 0.5513(69)
H41 H 0.6101(69) -0.3929(57) 0.3177(55)
H42 H 0.635(11) -0.2836(91) 0.2444(85)
H43 H 0.5897(63) -0.3724(52) 0.2151(52)
H44 H 0.4240(98) -0.1384(79) 0.1289(75)
H45 H 0.4904(92) -0.2403(77) 0.1173(73)
H46 H 0.545(13) -0.143(10) 0.1460(95)
H47 H 0.2269(94) -0.0917(76) 0.2408(78)
H48 H 0.182(8) -0.0741(68) 0.3379(64)
H49 H 0.1072(87) -0.1578(67) 0.3117(64)
H50 H -0.0779(92) -0.3201(75) 0.2082(75)
H51 H -0.142(11) -0.3886(86) 0.3127(86)
H52 H -0.0116(63) -0.3197(52) 0.2794(48)
H53 H 0.3198(90) -0.3228(67) 0.0858(68)
H54 H 0.204(10) -0.2617(86) 0.0994(82)
H55 H 0.239(11) -0.3077(86) 0.1891(88)
H56 H 0.345(13) -0.428(10) -0.0163(96)
H57 H 0.3171(73) -0.5499(61) -0.0287(56)
H58 H 0.2655(82) -0.4589(66) -0.0810(67)
H59 H -0.0169(99) -0.6751(78) 0.0731(73)
H60 H 0.0710(64) -0.6063(52) -0.0155(55)
H61 H 0.147(10) -0.6847(81) 0.0416(76)
H62 H -0.1699(90) -0.6235(75) 0.2030(72)
H63 H -0.178(11) -0.6256(90) 0.2915(90)
H64 H -0.2045(85) -0.5185(72) 0.2306(65)
N2A* N 0.6472(5) -0.0587(4) 0.4274(4)
As1A* As 0.54585(6) -0.13579(5) 0.54914(4)
N1A* N 0.5358(5) -0.0446(4) 0.6313(4)
As2A* As 0.41156(6) 0.04907(5) 0.67292(4)
C11A* C 0.2669(6) -0.0426(5) 0.7822(5)
C12A* C 0.3121(7) -0.0572(6) 0.8648(5)
C13A* C 0.2532(7) 0.0063(6) 0.9270(5)
C14A* C 0.1616(6) 0.0622(5) 0.8951(5)
C15A* C 0.1644(6) 0.0324(5) 0.8120(5)
C16A* C 0.2334(10) -0.1401(7) 0.7545(7)
H20A* H 0.1631(92) -0.1821(73) 0.8185(73)
H21A* H 0.3031(89) -0.1757(69) 0.7345(66)
H22A* H 0.2076(60) -0.1231(49) 0.7097(51)
C20A* C 0.0802(7) 0.0610(7) 0.7581(6)
H32A* H 0.029(10) 0.1029(81) 0.7926(79)
H33A* H 0.0256(69) 0.0068(55) 0.7679(50)
H34A* H 0.1256(73) 0.1022(59) 0.6836(59)
C19A* C 0.0784(9) 0.1386(6) 0.9498(6)
H29A* H 0.0094(72) 0.1622(56) 0.9303(52)
H30A* H 0.1090(78) 0.2046(69) 0.9423(60)
H31A* H 0.0566(58) 0.1058(47) 1.0121(49)
C18A* C 0.2709(10) 0.0211(11) 1.0189(6)
H26A* H 0.325(14) -0.014(12) 1.026(11)
H27A* H 0.1873(94) -0.0053(71) 1.0810(73)
H28A* H 0.3013(92) 0.1050(79) 1.0084(71)
C17A* C 0.4087(11) -0.1315(11) 0.8747(7)
H23A* H 0.418(10) -0.1374(83) 0.9429(86)
H24A* H 0.459(11) -0.1556(81) 0.8222(82)
H25A* H 0.3571(87) -0.2133(75) 0.8742(66)
H1A* H 0.6024(68) -0.0301(52) 0.6433(50)
C1A* C 0.6761(6) -0.2267(5) 0.5790(4)
C2A* C 0.7767(6) -0.1682(5) 0.5925(5)
C3A* C 0.7681(6) -0.1967(5) 0.6862(5)
C4A* C 0.6625(6) -0.2751(5) 0.7394(5)
C5A* C 0.6101(6) -0.2943(5) 0.6771(5)
C6A* C 0.7257(7) -0.2888(6) 0.4939(5)
H5A* H 0.7891(92) -0.3344(74) 0.5031(69)
H6A* H 0.6672(64) -0.3256(51) 0.4772(49)
H7A* H 0.7627(67) -0.2441(55) 0.4377(56)
C10A* C 0.5053(8) -0.3716(7) 0.6969(6)
H17A* H 0.4812(73) -0.4094(60) 0.7652(61)
H18A* H 0.4699(87) -0.3417(71) 0.6776(67)
H19A* H 0.5292(81) -0.4249(68) 0.6586(65)
C9A* C 0.6319(8) -0.3256(7) 0.8440(6)
H14A* H 0.5742(81) -0.3908(66) 0.8577(60)
H15A* H 0.6925(91) -0.3551(70) 0.8513(65)
H16A* H 0.6062(96) -0.2826(79) 0.8851(77)
C8A* C 0.8533(8) -0.1648(7) 0.7326(7)
H11A* H 0.9051(88) -0.1105(73) 0.6916(68)
H12A* H 0.8090(93) -0.1269(76) 0.7771(74)
H13A* H 0.8735(81) -0.2271(70) 0.7640(64)
C7A* C 0.8747(6) -0.0956(5) 0.5123(6)
H8A* H 0.934(11) -0.0702(82) 0.5373(80)
H9A* H 0.9197(81) -0.1236(65) 0.4459(65)
H10A* H 0.8250(91) -0.0285(74) 0.5070(68)
H2A* H 0.6839(61) 0.0067(51) 0.4303(46)
N4A* N -0.0758(5) -0.5565(4) 0.4281(4)
As3A* As -0.08936(6) -0.64116(5) 0.54624(5)
N3A* N -0.1593(7) -0.5550(5) 0.6342(5)
As4A* As -0.08120(6) -0.46161(5) 0.67615(5)
C31A* C -0.0255(6) -0.5525(5) 0.7779(5)
C32A* C -0.1510(7) -0.5853(6) 0.8607(5)
C33A* C -0.1724(7) -0.5208(6) 0.9259(5)
C34A* C -0.0643(7) -0.4485(5) 0.8959(5)
C35A* C 0.0269(6) -0.4698(5) 0.8122(5)
C36A* C 0.0629(9) -0.6349(6) 0.7369(6)
H50A* H 0.0779(92) -0.6799(75) 0.7918(75)
H51A* H 0.142(11) -0.6114(86) 0.6873(86)
H52A* H 0.0116(63) -0.6803(52) 0.7206(48)
C40A* C 0.1591(7) -0.4233(7) 0.7608(6)
H62A* H 0.1699(90) -0.3765(75) 0.7970(72)
H63A* H 0.178(11) -0.3744(90) 0.7085(90)
H64A* H 0.2045(85) -0.4815(72) 0.7694(65)
C39A* C -0.0574(11) -0.3679(7) 0.9527(7)
H59A* H 0.0169(99) -0.3249(78) 0.9269(73)
H60A* H -0.0710(64) -0.3937(52) 1.0155(55)
H61A* H -0.147(10) -0.3153(81) 0.9584(76)
C38A* C -0.2869(8) -0.5239(9) 1.0186(6)
H56A* H -0.345(13) -0.572(10) 1.0163(96)
H57A* H -0.3171(73) -0.4501(61) 1.0287(56)
H58A* H -0.2655(82) -0.5411(66) 1.0810(67)
C37A* C -0.2251(10) -0.6783(8) 0.8655(7)
H53A* H -0.3198(90) -0.6772(67) 0.9142(68)
H54A* H -0.204(10) -0.7383(86) 0.9006(82)
H55A* H -0.239(11) -0.6923(86) 0.8109(88)
H3A* H -0.2114(70) -0.5504(61) 0.6488(58)
C21A* C -0.2473(6) -0.7277(5) 0.5744(5)
C22A* C -0.3638(6) -0.6661(5) 0.5889(5)
C23A* C -0.4472(6) -0.6922(5) 0.6820(5)
C24A* C -0.3955(6) -0.7711(5) 0.7363(5)
C25A* C -0.2805(6) -0.7946(5) 0.6746(5)
C26A* C -0.2151(7) -0.7897(6) 0.4908(5)
H35A* H -0.2904(81) -0.8357(64) 0.5024(60)
H36A* H -0.1889(74) -0.7361(61) 0.4281(60)
H37A* H -0.1366(81) -0.8254(63) 0.4878(60)
C30A* C -0.1963(7) -0.8725(6) 0.6954(6)
H47A* H -0.2269(94) -0.9083(76) 0.7592(78)
H48A* H -0.182(8) -0.9259(68) 0.6621(64)
H49A* H -0.1072(87) -0.8422(67) 0.6883(64)
C29A* C -0.4649(8) -0.8191(7) 0.8408(5)
H44A* H -0.4240(98) -0.8616(79) 0.8711(75)
H45A* H -0.4904(92) -0.7597(77) 0.8827(73)
H46A* H -0.545(13) -0.857(10) 0.8540(95)
C28A* C -0.5764(7) -0.6548(7) 0.7278(6)
H41A* H -0.6101(69) -0.6071(57) 0.6823(55)
H42A* H -0.635(11) -0.7164(91) 0.7556(85)
H43A* H -0.5897(63) -0.6276(52) 0.7849(52)
C27A* C -0.3824(7) -0.5945(6) 0.5062(6)
H38A* H -0.4603(86) -0.5966(64) 0.5244(62)
H39A* H -0.3234(77) -0.5319(63) 0.4813(58)
H40A* H -0.3574(84) -0.6261(68) 0.4487(69)
H4A* H -0.116(11) -0.4850(88) 0.4269(82)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
As 1.21
N 0.68
|
1100420.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-10 13:31:38 +0200 (Thu, 10 Mar 2016) $
#$Revision: 178085 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100420.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_1100420
loop_
_publ_author_name
'Avtomonov, Evgeni V.'
'Megges, Klaus'
'Li, Xiaowang'
'Lorberth, J\"org'
'Wocadlo, Sigrid'
'Massa, Werner'
'Harms, Klaus'
'Churakov, Andrei V.'
'Howard, Judith A. K'
_publ_section_title
;
Syntheses and structures of cyclopentadienyl arsenic compounds II.
Pentamethyl- and tetraisopropylcyclopentadienyl arsenic amido derivatives
;
_journal_coden_ASTM JORCAI
_journal_issue 1
_journal_name_full 'Journal of Organometallic Chemistry'
_journal_page_first 79
_journal_page_last 89
_journal_paper_doi 10.1016/s0022-328x(97)00328-8
_journal_volume 544
_journal_year 1997
_chemical_formula_sum 'C22 H36 As2 N2'
_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 101.297(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.4826(1)
_cell_length_b 18.0319(3)
_cell_length_c 15.5600(1)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 1100420
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
As1 As 0.04168(3) 0.09111(1) 0.97332(1)
As2 As -0.02005(3) 0.02826(1) 0.80532(1)
N1 N 0.1602(2) 0.05583(11) 0.89117(12)
N2 N -0.1132(2) 0.09926(11) 0.86886(12)
C1 C 0.2861(3) -0.00009(15) 0.9195(2)
H1 H 0.3281(14) 0.0051(6) 0.9825(3)
H2 H 0.3735(10) 0.0072(6) 0.8874(8)
H3 H 0.2405(6) -0.0498(2) 0.9073(10)
C2 C -0.2865(3) 0.1001(2) 0.8673(2)
H4 H -0.3395(4) 0.1337(8) 0.8210(8)
H5 H -0.3059(3) 0.1174(10) 0.9240(4)
H6 H -0.3300(5) 0.0500(3) 0.8558(12)
C3 C 0.1180(3) 0.20111(13) 1.0010(2)
C4 C 0.2717(3) 0.17715(15) 1.0542(2)
C5 C 0.2521(4) 0.16753(15) 1.1371(2)
C6 C 0.0928(5) 0.19195(14) 1.1442(2)
C7 C 0.0135(3) 0.21485(13) 1.0637(2)
C8 C 0.1063(5) 0.2485(2) 0.9198(2)
H7 H 0.1272(25) 0.3004(2) 0.9370(2)
H8 H -0.0018(9) 0.2440(9) 0.8837(7)
H9 H 0.1859(17) 0.2317(8) 0.8861(7)
C9 C 0.4216(4) 0.1687(2) 1.0164(3)
H10 H 0.5022(12) 0.1406(12) 1.0574(8)
H11 H 0.4645(18) 0.2178(2) 1.0069(16)
H12 H 0.3954(7) 0.1422(13) 0.9605(8)
C10 C 0.3734(6) 0.1368(2) 1.2127(3)
H13 H 0.4798(10) 0.1358(17) 1.1970(8)
H14 H 0.3424(23) 0.0864(8) 1.2259(15)
H15 H 0.3770(29) 0.1683(11) 1.2644(6)
C11 C 0.0294(7) 0.1920(2) 1.2280(2)
H16 H -0.0809(14) 0.2111(16) 1.2165(5)
H17 H 0.0975(22) 0.2237(14) 1.2712(7)
H18 H 0.0303(35) 0.1413(3) 1.2507(11)
C12 C -0.1503(4) 0.2487(2) 1.0400(3)
H19 H -0.218(1) 0.2297(10) 1.0794(10)
H20 H -0.1987(12) 0.2359(11) 0.9794(6)
H21 H -0.1416(5) 0.3028(2) 1.0458(16)
C13 C 0.0066(12) 0.0902(5) 0.6943(7)
C14 C -0.1405(38) 0.0521(12) 0.6353(15)
C15 C -0.0952(14) -0.0117(6) 0.6046(7)
C16 C 0.0765(14) -0.0186(5) 0.6309(5)
C17 C 0.1381(11) 0.0417(4) 0.6780(5)
C18 C 0.0217(10) 0.1724(4) 0.7019(6)
H22 H 0.0271(39) 0.1936(4) 0.6445(7)
H23 H 0.1198(22) 0.1851(4) 0.7440(16)
H24 H -0.0719(21) 0.1926(4) 0.7222(21)
C19 C -0.305(1) 0.0898(6) 0.6207(5)
H25 H -0.3810(17) 0.0620(14) 0.5768(21)
H26 H -0.2955(15) 0.1406(9) 0.6000(26)
H27 H -0.3439(24) 0.0909(21) 0.6759(8)
C20 C -0.2051(10) -0.0677(4) 0.5524(4)
H28 H -0.3150(13) -0.0480(11) 0.5394(26)
H29 H -0.2030(43) -0.1136(10) 0.5863(12)
H30 H -0.1692(33) -0.0780(19) 0.4975(14)
C21 C 0.1684(10) -0.0858(3) 0.6072(4)
H31 H 0.2838(11) -0.0785(10) 0.6290(24)
H32 H 0.1478(40) -0.0917(14) 0.5433(4)
H33 H 0.1327(36) -0.1303(5) 0.6339(22)
C22 C 0.3110(7) 0.0617(4) 0.7109(4)
H34 H 0.3766(9) 0.0166(4) 0.7173(22)
H35 H 0.3223(9) 0.0865(18) 0.7678(11)
H36 H 0.3471(13) 0.0951(16) 0.6690(12)
C23? C 0.0119(24) 0.0717(7) 0.6835(11)
C24? C -0.1501(49) 0.0667(16) 0.6435(18)
C25? C -0.1592(15) -0.0013(11) 0.6036(11)
C26? C -0.0045(17) -0.0348(6) 0.6125(7)
C27? C 0.1080(12) 0.0089(8) 0.6608(7)
C28? C 0.0934(17) 0.1490(6) 0.7031(7)
H37? H 0.1103(74) 0.1714(17) 0.6482(9)
H38? H 0.1972(39) 0.1429(7) 0.7431(34)
H39? H 0.0240(39) 0.1812(13) 0.7302(40)
C29? C -0.2781(17) 0.1219(7) 0.6443(6)
H40? H -0.3833(17) 0.0977(9) 0.6287(34)
H41? H -0.2702(42) 0.1611(16) 0.6018(26)
H42? H -0.2659(42) 0.1436(23) 0.7030(11)
C30? C -0.3172(12) -0.0362(6) 0.5532(6)
H43? H -0.4059(16) -0.0011(14) 0.5519(32)
H44? H -0.3396(38) -0.0819(18) 0.5826(22)
H45? H -0.3061(26) -0.0476(30) 0.4931(13)
C31? C 0.0204(16) -0.1106(5) 0.5733(6)
H46? H 0.1357(17) -0.1212(16) 0.5818(38)
H47? H -0.0263(71) -0.1103(12) 0.5105(10)
H48? H -0.0323(68) -0.1488(7) 0.6024(30)
C32? C 0.2832(11) -0.0013(10) 0.6846(6)
H49? H 0.3178(17) -0.0363(35) 0.6437(35)
H50? H 0.3118(15) -0.0210(47) 0.7444(22)
H51? H 0.3368(11) 0.0464(12) 0.6815(53)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
As 1.20
N 0.68
|
1100421.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-10 13:31:38 +0200 (Thu, 10 Mar 2016) $
#$Revision: 178085 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100421.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_1100421
loop_
_publ_author_name
'Avtomonov, Evgeni V.'
'Megges, Klaus'
'Li, Xiaowang'
'Lorberth, J\"org'
'Wocadlo, Sigrid'
'Massa, Werner'
'Harms, Klaus'
'Churakov, Andrei V.'
'Howard, Judith A. K'
_publ_section_title
;
Syntheses and structures of cyclopentadienyl arsenic compounds II.
Pentamethyl- and tetraisopropylcyclopentadienyl arsenic amido derivatives
;
_journal_coden_ASTM JORCAI
_journal_issue 1
_journal_name_full 'Journal of Organometallic Chemistry'
_journal_page_first 79
_journal_page_last 89
_journal_paper_doi 10.1016/s0022-328x(97)00328-8
_journal_volume 544
_journal_year 1997
_chemical_formula_sum 'C36 H64 As2 N2'
_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 100.096(7)
_cell_angle_beta 94.772(7)
_cell_angle_gamma 109.570(7)
_cell_formula_units_Z 1
_cell_length_a 8.5618(8)
_cell_length_b 8.7905(6)
_cell_length_c 13.368(1)
_cod_database_code 1100421
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 -0.0863(3) 0.8850(3) 0.52704(16)
C1 C -0.1899(4) 0.7376(3) 0.5561(2)
H1 H -0.17590 0.75480 0.63050
H2 H -0.15690 0.64560 0.52800
H3 H -0.30650 0.71330 0.52950
As1 As -0.06687(3) 0.91572(3) 0.39450(2)
C2 C 0.0914(3) 0.7900(3) 0.32910(18)
C3 C 0.2667(3) 0.8393(3) 0.3900(2)
H4 H 0.317(3) 0.948(3) 0.4043(19)
C4 C 0.3774(5) 0.7731(7) 0.3262(4)
H5 H 0.390(6) 0.808(6) 0.265(4)
H6 H 0.330(5) 0.657(5) 0.304(3)
H7 H 0.494(5) 0.808(5) 0.374(3)
C5 C 0.2631(5) 0.7818(4) 0.4914(3)
H8 H 0.181(5) 0.807(5) 0.536(3)
H9 H 0.367(5) 0.824(4) 0.527(3)
H10 H 0.236(4) 0.658(4) 0.475(3)
C6 C 0.0609(3) 0.8259(3) 0.22709(17)
C7 C 0.1738(3) 0.9767(3) 0.19404(19)
H11 H 0.271(4) 1.033(3) 0.251(2)
C8 C 0.2511(5) 0.9299(5) 0.0992(3)
H12 H 0.305(4) 0.860(4) 0.112(3)
H13 H 0.333(5) 1.027(5) 0.083(3)
H14 H 0.169(5) 0.882(5) 0.039(3)
C9 C 0.0898(4) 1.1006(4) 0.1769(3)
H15 H 0.040(5) 1.116(4) 0.229(3)
H16 H 0.010(4) 1.062(4) 0.115(2)
H17 H 0.166(5) 1.213(5) 0.173(3)
C10 C -0.0861(3) 0.7061(3) 0.17297(18)
C11 C -0.1761(3) 0.7096(3) 0.0716(2)
H18 H -0.105(4) 0.807(4) 0.048(2)
C12 C -0.3396(4) 0.7390(5) 0.0856(3)
H19 H -0.321(5) 0.843(5) 0.131(3)
H20 H -0.411(5) 0.652(6) 0.113(3)
H21 H -0.389(5) 0.744(5) 0.024(3)
C13 C -0.2021(5) 0.5595(5) -0.0148(2)
H22 H -0.102(5) 0.563(4) -0.035(3)
H23 H -0.267(5) 0.564(4) -0.076(3)
H24 H -0.250(5) 0.466(5) 0.004(3)
C14 C -0.1486(3) 0.5838(3) 0.23462(18)
C15 C -0.3033(3) 0.4283(3) 0.2067(2)
H25 H -0.365(4) 0.427(4) 0.146(3)
C16 C -0.2540(5) 0.2755(4) 0.1925(4)
H26 H -0.171(7) 0.285(6) 0.152(4)
H27 H -0.337(5) 0.183(5) 0.169(3)
H28 H -0.194(5) 0.268(5) 0.262(3)
C17 C -0.4213(4) 0.4197(4) 0.2862(3)
H29 H -0.457(4) 0.524(4) 0.302(3)
H30 H -0.365(5) 0.406(5) 0.348(3)
H31 H -0.520(5) 0.326(5) 0.265(3)
C18 C -0.0404(3) 0.6307(3) 0.32514(19)
H32 H -0.044(4) 0.580(3) 0.377(2)
N1A* N 0.0863(3) 1.1150(3) 0.47296(16)
C1A* C 0.1899(4) 1.2624(3) 0.4439(2)
H1A* H 0.17590 1.24520 0.36950
H2A* H 0.15690 1.35440 0.47200
H3A* H 0.30650 1.28670 0.47050
As1A* As 0.06687(3) 1.08428(3) 0.60550(2)
C2A* C -0.0914(3) 1.2100(3) 0.67090(18)
C3A* C -0.2667(3) 1.1607(3) 0.6100(2)
H4A* H -0.317(3) 1.052(3) 0.5957(19)
C4A* C -0.3774(5) 1.2269(7) 0.6738(4)
H5A* H -0.390(6) 1.192(6) 0.735(4)
H6A* H -0.330(5) 1.343(5) 0.696(3)
H7A* H -0.494(5) 1.192(5) 0.626(3)
C5A* C -0.2631(5) 1.2182(4) 0.5086(3)
H8A* H -0.181(5) 1.193(5) 0.464(3)
H9A* H -0.367(5) 1.176(4) 0.473(3)
H10A* H -0.236(4) 1.342(4) 0.525(3)
C6A* C -0.0609(3) 1.1741(3) 0.77291(17)
C7A* C -0.1738(3) 1.0233(3) 0.80596(19)
H11A* H -0.271(4) 0.967(3) 0.749(2)
C8A* C -0.2511(5) 1.0701(5) 0.9008(3)
H12A* H -0.305(4) 1.140(4) 0.888(3)
H13A* H -0.333(5) 0.973(5) 0.917(3)
H14A* H -0.169(5) 1.118(5) 0.961(3)
C9A* C -0.0898(4) 0.8994(4) 0.8231(3)
H15A* H -0.040(5) 0.884(4) 0.771(3)
H16A* H -0.010(4) 0.938(4) 0.885(2)
H17A* H -0.166(5) 0.787(5) 0.827(3)
C10A* C 0.0861(3) 1.2939(3) 0.82703(18)
C11A* C 0.1761(3) 1.2904(3) 0.9284(2)
H18A* H 0.105(4) 1.193(4) 0.952(2)
C12A* C 0.3396(4) 1.2610(5) 0.9144(3)
H19A* H 0.321(5) 1.157(5) 0.869(3)
H20A* H 0.411(5) 1.348(6) 0.887(3)
H21A* H 0.389(5) 1.256(5) 0.976(3)
C13A* C 0.2021(5) 1.4405(5) 1.0148(2)
H22A* H 0.102(5) 1.437(4) 1.035(3)
H23A* H 0.267(5) 1.436(4) 1.076(3)
H24A* H 0.250(5) 1.534(5) 0.996(3)
C14A* C 0.1486(3) 1.4162(3) 0.76538(18)
C15A* C 0.3033(3) 1.5717(3) 0.7933(2)
H25A* H 0.365(4) 1.573(4) 0.854(3)
C16A* C 0.2540(5) 1.7245(4) 0.8075(4)
H26A* H 0.171(7) 1.715(6) 0.848(4)
H27A* H 0.337(5) 1.817(5) 0.831(3)
H28A* H 0.194(5) 1.732(5) 0.738(3)
C17A* C 0.4213(4) 1.5803(4) 0.7138(3)
H29A* H 0.457(4) 1.476(4) 0.698(3)
H30A* H 0.365(5) 1.594(5) 0.652(3)
H31A* H 0.520(5) 1.674(5) 0.735(3)
C18A* C 0.0404(3) 1.3693(3) 0.67486(19)
H32A* H 0.044(4) 1.420(3) 0.623(2)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
As 1.20
N 0.68
|
1100422.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-10 13:31:38 +0200 (Thu, 10 Mar 2016) $
#$Revision: 178085 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100422.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_1100422
loop_
_publ_author_name
'Avtomonov, Evgeni V.'
'Megges, Klaus'
'Li, Xiaowang'
'Lorberth, J\"org'
'Wocadlo, Sigrid'
'Massa, Werner'
'Harms, Klaus'
'Churakov, Andrei V.'
'Howard, Judith A. K'
_publ_section_title
;
Syntheses and structures of cyclopentadienyl arsenic compounds II.
Pentamethyl- and tetraisopropylcyclopentadienyl arsenic amido derivatives
;
_journal_coden_ASTM JORCAI
_journal_issue 1
_journal_name_full 'Journal of Organometallic Chemistry'
_journal_page_first 79
_journal_page_last 89
_journal_paper_doi 10.1016/s0022-328x(97)00328-8
_journal_volume 544
_journal_year 1997
_chemical_formula_sum 'C14 H25 As Cl N'
_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 93.34(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.466(1)
_cell_length_b 17.319(3)
_cell_length_c 14.069(3)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_original_formula_sum 'C14 H25 As1 Cl1 N1'
_cod_database_code 1100422
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
As1 As -0.02040(5) 0.09039(2) 0.81913(2)
Cl1 Cl -0.21336(14) 0.19466(5) 0.76274(7)
N1 N 0.1949(4) 0.1403(2) 0.8785(2)
H1 H 0.2516(54) 0.1686(22) 0.8482(25)
C1 C 0.1142(5) 0.0608(2) 0.6985(2)
C2 C 0.2319(5) -0.0075(2) 0.7396(2)
C3 C 0.1217(5) -0.0719(2) 0.7194(2)
C4 C -0.0639(5) -0.0522(2) 0.6597(2)
C5 C -0.0655(5) 0.0244(2) 0.6423(2)
C6 C 0.2329(6) 0.1252(2) 0.6523(3)
H2 H 0.3473(25) 0.1416(11) 0.6953(8)
H3 H 0.1409(12) 0.1686(6) 0.6388(17)
H4 H 0.2861(35) 0.1066(5) 0.5935(10)
C7 C 0.4411(5) -0.0027(2) 0.7917(3)
H5 H 0.4259(7) 0.0166(15) 0.8556(7)
H6 H 0.5291(15) 0.0320(13) 0.7580(11)
H7 H 0.5035(19) -0.0537(4) 0.7950(18)
C8 C 0.1788(7) -0.1533(2) 0.7476(3)
H8 H 0.2521(39) -0.1774(6) 0.6972(9)
H9 H 0.0539(7) -0.1824(5) 0.758(2)
H10 H 0.2671(37) -0.1526(2) 0.8057(12)
C9 C -0.2207(6) -0.1109(2) 0.6240(3)
H11 H -0.2620(33) -0.1422(11) 0.6769(4)
H12 H -0.1602(16) -0.1438(11) 0.5772(15)
H13 H -0.3411(20) -0.0848(2) 0.5950(18)
C10 C -0.2124(6) 0.0680(2) 0.5754(3)
H14 H -0.1562(20) 0.0706(13) 0.5130(5)
H15 H -0.2308(32) 0.1199(5) 0.5995(10)
H16 H -0.3451(14) 0.0417(8) 0.5705(15)
C11 C 0.2001(5) 0.1655(2) 0.9794(2)
C12 C 0.0598(7) 0.2347(2) 0.9930(3)
H17 H 0.0705(36) 0.2505(11) 1.0593(5)
H18 H -0.0824(9) 0.2207(6) 0.9751(20)
H19 H 0.1019(30) 0.2770(6) 0.9533(16)
C13 C 0.4252(6) 0.1862(3) 1.0070(3)
H20 H 0.4362(11) 0.2043(18) 1.0723(8)
H21 H 0.4706(17) 0.2266(13) 0.9652(15)
H22 H 0.5116(9) 0.1409(5) 1.0009(22)
C14 C 0.1342(7) 0.0984(2) 1.0396(3)
H23 H -0.0122(12) 0.0883(11) 1.0263(15)
H24 H 0.1593(42) 0.1110(7) 1.1064(3)
H25 H 0.2133(33) 0.0528(5) 1.0246(15)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
As 1.20
Cl 0.99
N 0.68
|
1100423.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-10 13:31:38 +0200 (Thu, 10 Mar 2016) $
#$Revision: 178085 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100423.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_1100423
loop_
_publ_author_name
'Avtomonov, Evgeni V.'
'Megges, Klaus'
'Li, Xiaowang'
'Lorberth, J\"org'
'Wocadlo, Sigrid'
'Massa, Werner'
'Harms, Klaus'
'Churakov, Andrei V.'
'Howard, Judith A. K'
_publ_section_title
;
Syntheses and structures of cyclopentadienyl arsenic compounds II.
Pentamethyl- and tetraisopropylcyclopentadienyl arsenic amido derivatives
;
_journal_coden_ASTM JORCAI
_journal_issue 1
_journal_name_full 'Journal of Organometallic Chemistry'
_journal_page_first 79
_journal_page_last 89
_journal_paper_doi 10.1016/s0022-328x(97)00328-8
_journal_volume 544
_journal_year 1997
_chemical_formula_sum 'C16 H33 As Cl N Si2'
_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 104.25(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.690(2)
_cell_length_b 19.864(4)
_cell_length_c 12.737(2)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_original_formula_sum 'C16 H33 As1 Cl1 N1 Si2'
_cod_database_code 1100423
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
As1 As 0.26700(4) 0.22175(2) 0.41368(3)
Cl1 Cl -0.0009(1) 0.22231(5) 0.37684(7)
C1 C 0.3102(4) 0.1431(2) 0.5239(3)
C2 C 0.2731(4) 0.0885(2) 0.4404(3)
C3 C 0.4069(5) 0.0745(2) 0.4079(3)
C4 C 0.5366(4) 0.1130(2) 0.4725(3)
C5 C 0.4854(4) 0.1507(2) 0.5458(3)
C6 C 0.2297(6) 0.1426(3) 0.6164(4)
H1 H 0.1215(54) 0.1443(21) 0.5865(33)
H2 H 0.2653(48) 0.0986(21) 0.6556(32)
H3 H 0.2643(51) 0.1785(22) 0.6606(33)
C7 C 0.1131(6) 0.0568(3) 0.4016(5)
H4 H 0.1058(66) 0.034(3) 0.3512(43)
H5 H 0.0284(59) 0.0864(24) 0.3747(37)
H6 H 0.0712(64) 0.0391(30) 0.4639(45)
C8 C 0.4253(8) 0.0260(2) 0.3215(4)
H7 H 0.4887(63) -0.0073(29) 0.3540(42)
H8 H 0.4559(59) 0.0494(26) 0.2636(40)
H9 H 0.3319(72) 0.0142(31) 0.2830(49)
C9 C 0.7045(6) 0.1089(3) 0.4603(5)
H10 H 0.7083(60) 0.1258(26) 0.3958(39)
H11 H 0.7352(56) 0.0738(23) 0.4739(36)
H12 H 0.7831(72) 0.1293(28) 0.5194(48)
C10 C 0.5809(6) 0.1917(3) 0.6367(4)
H13 H 0.5362(46) 0.2295(20) 0.6507(29)
H14 H 0.5918(45) 0.1719(20) 0.7000(31)
H15 H 0.6875(70) 0.2113(29) 0.6198(44)
N1 N 0.3045(3) 0.30456(13) 0.4860(2)
Si1 Si 0.47030(12) 0.34705(5) 0.45963(8)
C11 C 0.6198(6) 0.3726(3) 0.5851(5)
H16 H 0.6006(64) 0.4099(28) 0.6175(42)
H17 H 0.6280(63) 0.3470(27) 0.6414(42)
H18 H 0.7044(66) 0.3567(28) 0.5802(42)
C12 C 0.4051(6) 0.4240(2) 0.3766(4)
H19 H 0.3429(53) 0.4112(22) 0.3072(36)
H20 H 0.4902(53) 0.4417(22) 0.3601(33)
H21 H 0.3509(46) 0.4572(21) 0.4106(30)
C13 C 0.5752(6) 0.2935(3) 0.3790(5)
H22 H 0.6558(47) 0.3186(19) 0.3672(28)
H23 H 0.5098(51) 0.2864(21) 0.3098(33)
H24 H 0.6120(55) 0.2534(25) 0.4189(36)
Si2 Si 0.16742(12) 0.35138(5) 0.53830(8)
C14 C 0.0155(6) 0.3937(3) 0.4286(5)
H25 H 0.0535(61) 0.4144(26) 0.3874(39)
H26 H -0.0589(65) 0.3690(27) 0.3887(42)
H27 H -0.0418(63) 0.4187(26) 0.4633(38)
C15 C 0.0689(6) 0.3015(3) 0.6260(4)
H28 H 0.1320(53) 0.2861(22) 0.6873(36)
H29 H 0.0073(54) 0.3370(24) 0.6533(34)
H30 H 0.0031(54) 0.2620(23) 0.5944(34)
C16 C 0.2717(7) 0.4203(3) 0.6288(4)
H31 H 0.3454(53) 0.4042(22) 0.6890(36)
H32 H 0.1861(67) 0.4395(29) 0.6545(41)
H33 H 0.3097(52) 0.4507(22) 0.5879(33)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
As 1.20
Cl 0.99
N 0.68
Si 1.20
|
1100424.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-05 02:09:27 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177579 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100424.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_1100424
loop_
_publ_author_name
'Elschenbroich, Christoph'
'K\"uhlkamp, Peter'
'Behrendt, Andreas'
'Harms, Klaus'
_publ_section_title
;
Metall-\p-Komplexe von Benzolderivaten, 49. Halbsandwichkomplexe des
Trimesitylborans Mes~3~B: Darstellung und Struktur von
Mes~2~B[(\h^6^-Mes)Cr(CO)~3~], MesB[(\h^6^-Mes)Cr(CO)~3~]~2~ und
B[(\h^6^-Mes)Cr(CO)~3~]~3~. Redoxverhalten und Fragen der intramolekularen
Wechselwirkung
;
_journal_coden_ASTM CHBEAM
_journal_issue 7
_journal_name_full 'Chemische Berichte'
_journal_page_first 859
_journal_page_last 869
_journal_paper_doi 10.1002/cber.19961290720
_journal_volume 129
_journal_year 1996
_chemical_formula_sum 'C30 H33 B Cr O3'
_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 108.12
_cell_angle_beta 103.99
_cell_angle_gamma 99.47
_cell_formula_units_Z 2
_cell_length_a 8.724(3)
_cell_length_b 11.463(1)
_cell_length_c 14.777(2)
_cod_original_formula_sum 'C30 H33 B1 Cr1 O3'
_cod_database_code 1100424
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
Cr1 Cr 0.03046(12) 0.22846(6) 0.31965(5)
O1 O -0.1228(6) 0.2147(4) 0.4786(3)
O2 O -0.2352(8) 0.3296(4) 0.2248(3)
O3 O 0.2123(7) 0.4940(4) 0.4601(3)
B1 B -0.1650(8) -0.1164(4) 0.1950(3)
C1 C -0.0285(6) 0.0155(4) 0.2332(3)
C2 C -0.0142(7) 0.0831(4) 0.1677(3)
C3 C 0.1275(7) 0.1818(4) 0.1915(3)
H1 H 0.1322(65) 0.2272(39) 0.1471(30)
C4 C 0.2581(7) 0.2158(4) 0.2788(3)
C5 C 0.2432(7) 0.1517(4) 0.3462(3)
H2 H 0.3490(82) 0.1682(46) 0.4112(37)
C6 C 0.1013(7) 0.0554(4) 0.3251(3)
C7 C 0.1009(9) -0.0080(5) 0.4015(3)
H3 H 0.1597(75) 0.0474(46) 0.4599(36)
H4 H 0.1101(73) -0.0868(47) 0.3711(33)
H5 H -0.0075(79) -0.0202(43) 0.4081(31)
C8 C -0.1484(9) 0.0519(5) 0.0710(3)
H6 H -0.2606(99) 0.0324(58) 0.0760(41)
H7 H -0.1291(83) -0.0203(49) 0.0200(38)
H8 H -0.1650(84) 0.128(5) 0.0484(36)
C9 C 0.4080(9) 0.3197(5) 0.3035(4)
H9 H 0.4920(62) 0.2808(34) 0.2981(24)
H10 H 0.515(11) 0.344(6) 0.3832(49)
H11 H 0.3988(99) 0.3913(62) 0.2892(43)
C10 C -0.2776(7) -0.1476(4) 0.2584(3)
C11 C -0.3874(7) -0.0779(4) 0.2828(3)
C12 C -0.4841(9) -0.1086(5) 0.3384(4)
H12 H -0.5486(76) -0.0729(41) 0.3501(34)
C13 C -0.4776(7) -0.2097(4) 0.3703(3)
C14 C -0.3709(8) -0.2794(4) 0.3460(3)
H13 H -0.3623(67) -0.3415(43) 0.3618(30)
C15 C -0.2704(7) -0.2527(4) 0.2897(3)
C16 C -0.4185(10) 0.0274(5) 0.2445(5)
H14 H -0.436(13) 0.1053(78) 0.2924(58)
H15 H -0.5319(97) 0.0062(54) 0.1929(42)
H16 H -0.330(12) 0.0526(69) 0.2248(51)
C17 C -0.5937(10) -0.2433(6) 0.4250(4)
H17 H -0.6936(93) -0.2747(55) 0.3918(41)
H18 H -0.5893(69) -0.1787(42) 0.4819(34)
H19 H -0.5519(84) -0.3112(50) 0.4474(36)
C18 C -0.1585(9) -0.3350(5) 0.2667(5)
H20 H -0.029(12) -0.2957(69) 0.2798(48)
H21 H -0.1967(94) -0.3808(58) 0.2156(47)
H22 H -0.135(14) -0.3906(84) 0.3032(61)
C19 C -0.1691(7) -0.2225(4) 0.0941(3)
C20 C -0.0297(7) -0.2481(4) 0.0744(3)
C21 C -0.0377(8) -0.3493(4) -0.0117(3)
H23 H 0.0608(67) -0.3578(35) -0.0237(28)
C22 C -0.1887(7) -0.4231(4) -0.0826(3)
C23 C -0.3248(8) -0.3966(4) -0.0641(3)
H24 H -0.4203(83) -0.4425(48) -0.1086(37)
C24 C -0.3257(7) -0.2985(4) 0.0218(3)
C25 C 0.1442(8) -0.1769(5) 0.1446(4)
H25 H 0.2188(87) -0.2132(48) 0.1233(39)
H26 H 0.1515(78) -0.1711(45) 0.2128(39)
H27 H 0.1700(72) -0.0955(48) 0.1418(31)
C26 C -0.1926(13) -0.5267(5) -0.1770(4)
H28 H -0.1103(98) -0.5567(55) -0.1665(39)
H29 H -0.1870(84) -0.4902(50) -0.2283(41)
H30 H -0.2808(98) -0.5938(65) -0.2028(45)
C27 C -0.4837(9) -0.2783(6) 0.0310(4)
H31 H -0.5021(97) -0.1924(63) 0.0481(43)
H32 H -0.511(10) -0.3037(62) 0.0758(50)
H33 H -0.575(11) -0.3279(63) -0.031(5)
C28 C -0.0651(8) 0.2197(4) 0.4165(4)
C29 C -0.1325(10) 0.2912(5) 0.2627(4)
C30 C 0.1413(8) 0.3921(5) 0.4041(4)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
Cr 1.35
O 0.68
|
1100425.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-05 02:09:27 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177579 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100425.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_1100425
loop_
_publ_author_name
'Elschenbroich, Christoph'
'K\"uhlkamp, Peter'
'Behrendt, Andreas'
'Harms, Klaus'
_publ_section_title
;
Metall-\p-Komplexe von Benzolderivaten, 49. Halbsandwichkomplexe des
Trimesitylborans Mes~3~B: Darstellung und Struktur von
Mes~2~B[(\h^6^-Mes)Cr(CO)~3~], MesB[(\h^6^-Mes)Cr(CO)~3~]~2~ und
B[(\h^6^-Mes)Cr(CO)~3~]~3~. Redoxverhalten und Fragen der intramolekularen
Wechselwirkung
;
_journal_coden_ASTM CHBEAM
_journal_issue 7
_journal_name_full 'Chemische Berichte'
_journal_page_first 859
_journal_page_last 869
_journal_paper_doi 10.1002/cber.19961290720
_journal_volume 129
_journal_year 1996
_chemical_formula_sum 'C33 H33 B Cr2 O6'
_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 33.631(7)
_cell_length_b 12.174(2)
_cell_length_c 15.285(3)
_cod_original_formula_sum 'C33 H33 B1 Cr2 O6'
_cod_database_code 1100425
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
Cr1 Cr 0.20464(2) 0.21437(6) 0.80507(4)
Cr2 Cr 0.04825(2) 0.26770(6) 0.49963(4)
B1 B 0.12498(11) 0.1677(4) 0.6483(3)
O1 O 0.20656(11) -0.0295(3) 0.8295(3)
O2 O 0.26594(15) 0.2300(5) 0.9442(3)
O3 O 0.27188(11) 0.1829(4) 0.6799(3)
O4 O 0.03998(11) 0.0351(3) 0.4376(3)
O5 O -0.02000(11) 0.2338(3) 0.6216(3)
O6 O -0.01088(13) 0.3394(4) 0.3659(3)
C1 C 0.14788(10) 0.2294(3) 0.7255(2)
C2 C 0.13959(11) 0.2057(3) 0.8166(2)
C3 C 0.15427(13) 0.2747(4) 0.8825(3)
H1 H 0.1478(12) 0.2511(32) 0.9383(28)
C4 C 0.17890(14) 0.3649(4) 0.8652(3)
C5 C 0.18808(13) 0.3861(4) 0.7786(3)
H2 H 0.2033(11) 0.4447(34) 0.7575(26)
C6 C 0.17347(10) 0.3210(3) 0.7095(2)
C7 C 0.1859(2) 0.3540(5) 0.6188(3)
H3 H 0.1681(14) 0.3965(40) 0.5974(30)
H4 H 0.1865(13) 0.2983(36) 0.5782(29)
H5 H 0.2126(17) 0.3882(45) 0.6183(32)
C8 C 0.11380(15) 0.1121(5) 0.8452(4)
H6 H 0.1184(13) 0.0451(39) 0.8163(28)
H7 H 0.0863(17) 0.1302(39) 0.8379(31)
H8 H 0.1161(12) 0.1015(36) 0.9049(30)
C9 C 0.1940(3) 0.4380(7) 0.9384(5)
H9 H 0.1997(15) 0.3962(46) 1.0003(40)
H10 H 0.1773(22) 0.4884(64) 0.9498(52)
H11 H 0.2163(19) 0.4703(52) 0.9302(39)
C10 C 0.10444(10) 0.2493(3) 0.5809(2)
C11 C 0.08129(11) 0.3417(3) 0.6104(2)
C12 C 0.06969(14) 0.4243(4) 0.5521(3)
H12 H 0.0565(11) 0.4725(33) 0.5701(24)
C13 C 0.07937(14) 0.4224(4) 0.4647(3)
C14 C 0.10106(14) 0.3319(5) 0.4344(3)
H13 H 0.1053(12) 0.3251(34) 0.3816(28)
C15 C 0.11268(11) 0.2446(3) 0.4885(2)
C16 C 0.0691(2) 0.3552(5) 0.7041(3)
H14 H 0.0869(14) 0.3908(38) 0.7373(31)
H15 H 0.0624(16) 0.2930(45) 0.7345(36)
H16 H 0.0441(14) 0.4014(38) 0.7082(27)
C17 C 0.13591(15) 0.1528(5) 0.4476(4)
H17 H 0.1300(14) 0.0792(42) 0.4732(32)
H18 H 0.1646(19) 0.1634(48) 0.4567(38)
H19 H 0.1315(14) 0.1551(40) 0.3807(35)
C18 C 0.0660(3) 0.5135(8) 0.4040(6)
H20 H 0.0831(29) 0.5138(85) 0.3514(68)
H21 H 0.0813(17) 0.5678(47) 0.4155(37)
H22 H 0.0507(23) 0.4905(64) 0.3635(56)
C19 C 0.12360(11) 0.0386(3) 0.6421(3)
C20 C 0.15728(12) -0.0257(3) 0.6212(3)
C21 C 0.15528(15) -0.1389(4) 0.6214(3)
H23 H 0.1770(13) -0.1814(36) 0.6027(27)
C22 C 0.12090(14) -0.1953(4) 0.6429(3)
C23 C 0.0877(2) -0.1336(4) 0.6605(4)
H24 H 0.0646(14) -0.1661(39) 0.6775(28)
C24 C 0.08771(12) -0.0195(3) 0.6601(3)
C25 C 0.19659(14) 0.0258(5) 0.5946(4)
H25 H 0.1955(14) 0.0999(43) 0.5939(30)
H26 H 0.2008(14) 0.0078(42) 0.5271(37)
H27 H 0.2197(19) -0.0003(50) 0.6285(38)
C26 C 0.04954(14) 0.0387(5) 0.6846(4)
H28 H 0.0524(17) 0.1235(55) 0.6945(37)
H29 H 0.0405(16) 0.0162(43) 0.7432(38)
H30 H 0.0314(17) 0.0103(46) 0.6457(37)
C27 C 0.1205(3) -0.3185(5) 0.6441(8)
H31 H 0.1423(26) -0.3562(72) 0.6573(56)
H32 H 0.1054(23) -0.3333(63) 0.6021(47)
H33 H 0.1063(21) -0.3368(61) 0.6879(43)
C28 C 0.20517(13) 0.0644(4) 0.8204(3)
C29 C 0.2423(2) 0.2243(5) 0.8904(4)
C30 C 0.24608(14) 0.1969(4) 0.7273(4)
C31 C 0.04309(13) 0.1244(4) 0.4617(3)
C32 C 0.00640(13) 0.2463(4) 0.5743(3)
C33 C 0.0119(2) 0.3102(5) 0.4173(3)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
Cr 1.35
O 0.68
|
1100426.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-05 02:09:27 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177579 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100426.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_1100426
loop_
_publ_author_name
'Elschenbroich, Christoph'
'K\"uhlkamp, Peter'
'Behrendt, Andreas'
'Harms, Klaus'
_publ_section_title
;
Metall-\p-Komplexe von Benzolderivaten, 49. Halbsandwichkomplexe des
Trimesitylborans Mes~3~B: Darstellung und Struktur von
Mes~2~B[(\h^6^-Mes)Cr(CO)~3~], MesB[(\h^6^-Mes)Cr(CO)~3~]~2~ und
B[(\h^6^-Mes)Cr(CO)~3~]~3~. Redoxverhalten und Fragen der intramolekularen
Wechselwirkung
;
_journal_coden_ASTM CHBEAM
_journal_issue 7
_journal_name_full 'Chemische Berichte'
_journal_page_first 859
_journal_page_last 869
_journal_paper_doi 10.1002/cber.19961290720
_journal_volume 129
_journal_year 1996
_chemical_formula_sum 'C36 H33 B Cr3 O9'
_space_group_IT_number 147
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 147
_symmetry_space_group_name_Hall '-P 3'
_symmetry_space_group_name_H-M 'P -3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
_cell_length_a 16.151(2)
_cell_length_b 16.151(2)
_cell_length_c 8.203(2)
_cod_original_formula_sum 'C36 H33 B1 Cr3 O9'
_cod_database_code 1100426
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 -x,-y,-z
5 y,-x+y,-z
6 x-y,x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cr1 Cr 0.58397(15) 0.86203(15) 0.1973(2)
B1 B 0.33330 0.66670 0.2525(19)
O1 O 0.5046(8) 0.9951(7) 0.2439(11)
O2 O 0.7757(7) 1.0386(7) 0.2198(10)
O3 O 0.6004(6) 0.8924(5) -0.1617(7)
C1 C 0.4458(8) 0.7191(9) 0.2538(10)
C2 C 0.4979(9) 0.7809(8) 0.3998(11)
C3 C 0.5896(9) 0.8017(8) 0.4348(12)
H1 H 0.6162(9) 0.8304(8) 0.5342(12)
C4 C 0.6457(8) 0.7821(9) 0.3254(13)
C5 C 0.6015(9) 0.7343(7) 0.1789(10)
H2 H 0.6363(9) 0.7224(7) 0.1015(10)
C6 C 0.5042(9) 0.7049(8) 0.1450(11)
C7 C 0.4477(8) 0.8115(8) 0.5247(10)
H3 H 0.4106(8) 0.7594(8) 0.5978(10)
H4 H 0.4065(8) 0.8292(8) 0.4696(10)
H5 H 0.4952(8) 0.8651(8) 0.5854(10)
C8 C 0.4603(7) 0.6535(7) -0.0173(9)
H6 H 0.5034(7) 0.6890(7) -0.1041(9)
H7 H 0.4000(7) 0.6503(7) -0.0348(9)
H8 H 0.4510(7) 0.5899(7) -0.0149(9)
C9 C 0.7443(8) 0.8044(9) 0.3645(11)
H9 H 0.7751(8) 0.8015(9) 0.2663(11)
H10 H 0.7431(8) 0.7593(9) 0.4420(11)
H11 H 0.7790(8) 0.8677(9) 0.4094(11)
C10 C 0.5355(10) 0.9455(11) 0.2259(12)
C11 C 0.7046(10) 0.9705(9) 0.2093(12)
C12 C 0.5923(9) 0.8812(8) -0.0218(10)
C13? C 0.9303(22) 0.9562(40) -0.0514(32)
C14? C 1.00000 1.00000 -0.1900(69)
C1A* C 0.2809(8) 0.7267(9) 0.2538(10)
Cr1A* Cr 0.13797(15) 0.72194(15) 0.1973(2)
C2A* C 0.2191(9) 0.7170(8) 0.3998(11)
C6A* C 0.2951(9) 0.7993(8) 0.1450(11)
C3A* C 0.1983(9) 0.7879(8) 0.4348(12)
C7A* C 0.1885(8) 0.6362(8) 0.5247(10)
H3A* H 0.2406(8) 0.6512(8) 0.5978(10)
H4A* H 0.1708(8) 0.5773(8) 0.4696(10)
H5A* H 0.1349(8) 0.6301(8) 0.5854(10)
H1A* H 0.1696(9) 0.7858(8) 0.5342(12)
C4A* C 0.2179(8) 0.8636(9) 0.3254(13)
C5A* C 0.2657(9) 0.8672(7) 0.1789(10)
C9A* C 0.1956(8) 0.9399(9) 0.3645(11)
H9A* H 0.1985(8) 0.9736(9) 0.2663(11)
H10A* H 0.2407(8) 0.9838(9) 0.4420(11)
H11A* H 0.1323(8) 0.9113(9) 0.4094(11)
H2A* H 0.2776(9) 0.9139(7) 0.1015(10)
C8A* C 0.3465(7) 0.8068(7) -0.0173(9)
H6A* H 0.3110(7) 0.8144(7) -0.1041(9)
H7A* H 0.3497(7) 0.7497(7) -0.0348(9)
H8A* H 0.4101(7) 0.8611(7) -0.0149(9)
C10A* C 0.0545(10) 0.5900(11) 0.2259(12)
O1A* O 0.0049(8) 0.5095(7) 0.2439(11)
C11A* C 0.0295(10) 0.7341(9) 0.2093(12)
O2A* O -0.0386(7) 0.7371(7) 0.2198(10)
C12A* C 0.1188(9) 0.7111(8) -0.0218(10)
O3A* O 0.1076(6) 0.7080(5) -0.1617(7)
C1B* C 0.2733(8) 0.5542(9) 0.2538(10)
Cr1B* Cr 0.27806(15) 0.41603(15) 0.1973(2)
C2B* C 0.2830(9) 0.5021(8) 0.3998(11)
C6B* C 0.2007(9) 0.4958(8) 0.1450(11)
C3B* C 0.2121(9) 0.4104(8) 0.4348(12)
C7B* C 0.3638(8) 0.5523(8) 0.5247(10)
H3B* H 0.3488(8) 0.5894(8) 0.5978(10)
H4B* H 0.4227(8) 0.5935(8) 0.4696(10)
H5B* H 0.3699(8) 0.5048(8) 0.5854(10)
H1B* H 0.2142(9) 0.3838(8) 0.5342(12)
C4B* C 0.1364(8) 0.3543(9) 0.3254(13)
C5B* C 0.1328(9) 0.3985(7) 0.1789(10)
C9B* C 0.0601(8) 0.2557(9) 0.3645(11)
H9B* H 0.0264(8) 0.2249(9) 0.2663(11)
H10B* H 0.0162(8) 0.2569(9) 0.4420(11)
H11B* H 0.0887(8) 0.2210(9) 0.4094(11)
H2B* H 0.0861(9) 0.3637(7) 0.1015(10)
C8B* C 0.1932(7) 0.5397(7) -0.0173(9)
H6B* H 0.1856(7) 0.4966(7) -0.1041(9)
H7B* H 0.2503(7) 0.6000(7) -0.0348(9)
H8B* H 0.1389(7) 0.5490(7) -0.0149(9)
C10B* C 0.410(1) 0.4645(11) 0.2259(12)
O1B* O 0.4905(8) 0.4954(7) 0.2439(11)
C11B* C 0.2659(10) 0.2954(9) 0.2093(12)
O2B* O 0.2629(7) 0.2243(7) 0.2198(10)
C12B* C 0.2889(9) 0.4077(8) -0.0218(10)
O3B* O 0.2920(6) 0.3996(5) -0.1617(7)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
Cr 1.35
O 0.68
|
1100427.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 15:25:42 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177550 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100427.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_1100427
loop_
_publ_author_name
'Boche, Gernot'
'M\"obus, Konrad'
'Harms, Klaus'
'Lohrenz, John C. W.'
'Marsch, Michael'
_publ_section_title
;
[Lithiumtert-butylperoxide]~12~: Crystal Structure of an Aggregated Oxenoid
;
_journal_coden_ASTM CEUJED
_journal_issue 5
_journal_name_full 'Chemistry - A European Journal'
_journal_page_first 604
_journal_page_last 607
_journal_paper_doi 10.1002/chem.19960020521
_journal_volume 2
_journal_year 1996
_chemical_formula_sum 'C48 H108 Li12 O24'
_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 3
_cell_length_a 20.799(1)
_cell_length_b 20.799(1)
_cell_length_c 14.5010(7)
_cod_original_sg_symbol_H-M 'R -3'
_cod_database_code 1100427
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,2/3+y,2/3+z
5 1/3-y,2/3+x-y,2/3+z
6 1/3-x+y,2/3-x,2/3+z
7 2/3+x,1/3+y,1/3+z
8 2/3-y,1/3+x-y,1/3+z
9 2/3-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,-2/3-y,-2/3-z
14 -1/3+y,-2/3-x+y,-2/3-z
15 -1/3+x-y,-2/3+x,-2/3-z
16 -2/3-x,-1/3-y,-1/3-z
17 -2/3+y,-1/3-x+y,-1/3-z
18 -2/3+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 0.23694(11) 0.67493(10) -0.00577(12)
O2 O 0.26779(11) 0.72025(13) -0.08967(12)
C1 C 0.2094(2) 0.7134(2) -0.1494(2)
C2 C 0.2526(2) 0.7636(3) -0.2289(3)
H1 H 0.2814(15) 0.8144(5) -0.2071(6)
H2 H 0.2184(3) 0.7606(15) -0.2764(11)
H3 H 0.2858(15) 0.7480(13) -0.2541(16)
C3 C 0.1626(2) 0.7391(2) -0.1021(3)
H4 H 0.1277(9) 0.7398(13) -0.1457(5)
H5 H 0.1941(2) 0.7887(6) -0.0778(15)
H6 H 0.1357(11) 0.7055(8) -0.0519(11)
C4 C 0.1630(2) 0.6336(2) -0.1799(3)
H7 H 0.1261(11) 0.6294(4) -0.2241(16)
H8 H 0.1384(13) 0.6025(3) -0.1269(4)
H9 H 0.1948(3) 0.6175(6) -0.2085(19)
O3 O 0.19601(10) 0.54027(9) 0.11144(13)
O4 O 0.16656(11) 0.46011(11) 0.0965(2)
C5 C 0.0884(2) 0.4222(2) 0.0857(2)
C6 C 0.0673(3) 0.4533(4) 0.0057(4)
H10 H 0.0137(3) 0.4272(17) -0.0006(18)
H11 H 0.0893(20) 0.4473(23) -0.0503(7)
H12 H 0.0852(22) 0.5057(6) 0.0160(15)
C7 C 0.0697(2) 0.3423(2) 0.0674(3)
H13 H 0.0880(16) 0.3393(4) 0.0070(9)
H14 H 0.0163(3) 0.3098(3) 0.0695(22)
H15 H 0.0928(15) 0.3273(6) 0.1141(13)
C8 C 0.0537(2) 0.4263(2) 0.1734(3)
H16 H 0.0009(5) 0.3909(16) 0.1717(12)
H17 H 0.0614(19) 0.4760(7) 0.1812(13)
H18 H 0.0761(16) 0.4146(21) 0.2246(4)
Li1 Li 0.2382(3) 0.5865(3) -0.0041(3)
Li2 Li 0.2408(3) 0.7231(3) 0.1072(3)
Li1B* Li 0.3483(3) 0.7618(3) -0.0041(3)
O1B* O 0.43799(11) 0.76306(10) -0.00577(12)
O2B* O 0.45246(11) 0.73221(13) -0.08967(12)
C1B* C 0.5040(2) 0.7906(2) -0.1494(2)
C2B* C 0.5110(2) 0.7474(3) -0.2289(3)
H1B* H 0.5330(15) 0.7186(5) -0.2071(6)
H2B* H 0.5422(3) 0.7816(15) -0.2764(11)
H3B* H 0.4622(15) 0.7142(13) -0.2541(16)
C3B* C 0.5765(2) 0.8374(2) -0.1021(3)
H4B* H 0.6121(9) 0.8723(13) -0.1457(5)
H5B* H 0.5946(2) 0.8059(6) -0.0778(15)
H6B* H 0.5698(11) 0.8643(8) -0.0519(11)
C4B* C 0.4706(2) 0.8370(2) -0.1799(3)
H7B* H 0.5033(11) 0.8739(4) -0.2241(16)
H8B* H 0.4641(13) 0.8616(3) -0.1269(4)
H9B* H 0.4227(3) 0.8052(6) -0.2085(19)
Li1A* Li 0.4135(3) 0.6517(3) -0.0041(3)
O1A* O 0.32507(11) 0.56201(10) -0.00577(12)
O2A* O 0.27975(11) 0.54754(13) -0.08967(12)
C1A* C 0.2866(2) 0.4960(2) -0.1494(2)
C2A* C 0.2364(2) 0.4890(3) -0.2289(3)
H1A* H 0.1856(15) 0.4670(5) -0.2071(6)
H2A* H 0.2394(3) 0.4578(15) -0.2764(11)
H3A* H 0.2520(15) 0.5378(13) -0.2541(16)
C3A* C 0.2609(2) 0.4235(2) -0.1021(3)
H4A* H 0.2602(9) 0.3879(13) -0.1457(5)
H5A* H 0.2113(2) 0.4054(6) -0.0778(15)
H6A* H 0.2945(11) 0.4302(8) -0.0519(11)
C4A* C 0.3664(2) 0.5294(2) -0.1799(3)
H7A* H 0.3706(11) 0.4967(4) -0.2241(16)
H8A* H 0.3975(13) 0.5359(3) -0.1269(4)
H9A* H 0.3825(3) 0.5773(6) -0.2085(19)
O3B* O 0.34426(10) 0.80399(9) 0.11144(13)
O4B* O 0.29355(11) 0.83344(11) 0.0965(2)
C5B* C 0.3338(2) 0.9116(2) 0.0857(2)
C6B* C 0.3860(3) 0.9327(4) 0.0057(4)
H10B* H 0.4135(3) 0.9863(17) -0.0006(18)
H11B* H 0.358(2) 0.9107(23) -0.0503(7)
H12B* H 0.4205(22) 0.9148(6) 0.0160(15)
C7B* C 0.2726(2) 0.9303(2) 0.0674(3)
H13B* H 0.2513(16) 0.9120(4) 0.0070(9)
H14B* H 0.2935(3) 0.9837(3) 0.0695(22)
H15B* H 0.2345(15) 0.9072(6) 0.1141(13)
C8B* C 0.3726(2) 0.9463(2) 0.1734(3)
H16B* H 0.3900(5) 0.9991(16) 0.1717(12)
H17B* H 0.4146(19) 0.9386(7) 0.1812(13)
H18B* H 0.3385(16) 0.9239(21) 0.2246(4)
O3M* O 0.20694(10) 0.67759(9) 0.22189(13)
O4M* O 0.12678(11) 0.62688(11) 0.23683(20)
C5M* C 0.08887(20) 0.66713(20) 0.24763(20)
C6M* C 0.11997(30) 0.71933(40) 0.32763(40)
H10M* H 0.09387(30) 0.74683(170) 0.33393(180)
H11M* H 0.11397(200) 0.69133(230) 0.38363(70)
H12M* H 0.17237(220) 0.75383(60) 0.31733(150)
C7M* C 0.00897(20) 0.60593(20) 0.26593(30)
H13M* H 0.00597(160) 0.58463(40) 0.32633(90)
H14M* H -0.02353(30) 0.62683(30) 0.26383(220)
H15M* H -0.00603(150) 0.56783(60) 0.21923(130)
C8M* C 0.09297(20) 0.70593(20) 0.15993(30)
H16M* H 0.05757(50) 0.72333(160) 0.16163(120)
H17M* H 0.14267(190) 0.74793(70) 0.15213(130)
H18M* H 0.08127(160) 0.67183(210) 0.10873(40)
Li2N* Li 0.18437(30) 0.57413(30) 0.22613(30)
O1N* O 0.22868(11) 0.57027(10) 0.33910(12)
O2N* O 0.21421(11) 0.60112(13) 0.42300(12)
C1N* C 0.16267(20) 0.54273(20) 0.48273(20)
C2N* C 0.15567(20) 0.58593(30) 0.56223(30)
H1N* H 0.13367(150) 0.61473(50) 0.54043(60)
H2N* H 0.12447(30) 0.55173(150) 0.60973(110)
H3N* H 0.20447(150) 0.61913(130) 0.58743(160)
C3N* C 0.09017(20) 0.49593(20) 0.43543(30)
H4N* H 0.05457(90) 0.46103(130) 0.47903(50)
H5N* H 0.07207(20) 0.52743(60) 0.41113(150)
H6N* H 0.09687(110) 0.46903(80) 0.38523(110)
C4N* C 0.19607(20) 0.49633(20) 0.51323(30)
H7N* H 0.16337(110) 0.45943(40) 0.55743(160)
H8N* H 0.20257(130) 0.47173(30) 0.46023(40)
H9N* H 0.24397(30) 0.52813(60) 0.54183(190)
Li1M* Li 0.25317(30) 0.68163(30) 0.33743(30)
O1M* O 0.34160(11) 0.77132(10) 0.33910(12)
O2M* O 0.38692(11) 0.78579(13) 0.42300(12)
C1M* C 0.38007(20) 0.83733(20) 0.48273(20)
C2M* C 0.43027(20) 0.84433(30) 0.56223(30)
H1M* H 0.48107(150) 0.86633(50) 0.54043(60)
H2M* H 0.42727(30) 0.87553(150) 0.60973(110)
H3M* H 0.41467(150) 0.79553(130) 0.58743(160)
C3M* C 0.40577(20) 0.90983(20) 0.43543(30)
H4M* H 0.40647(90) 0.94543(130) 0.47903(50)
H5M* H 0.45537(20) 0.92793(60) 0.41113(150)
H6M* H 0.37217(110) 0.90313(80) 0.38523(110)
C4M* C 0.30027(20) 0.80393(20) 0.51323(30)
H7M* H 0.29607(110) 0.83663(40) 0.55743(160)
H8M* H 0.26917(130) 0.79743(30) 0.46023(40)
H9M* H 0.28417(30) 0.75603(60) 0.54183(190)
Li1L* Li 0.42847(30) 0.74683(30) 0.33743(30)
O1L* O 0.42973(11) 0.6584(1) 0.33910(12)
O2L* O 0.39888(11) 0.61308(13) 0.42300(12)
C1L* C 0.45727(20) 0.61993(20) 0.48273(20)
C2L* C 0.41407(20) 0.56973(30) 0.56223(30)
H1L* H 0.38527(150) 0.51893(50) 0.54043(60)
H2L* H 0.44827(30) 0.57273(150) 0.60973(110)
H3L* H 0.38087(150) 0.58533(130) 0.58743(160)
C3L* C 0.50407(20) 0.59423(20) 0.43543(30)
H4L* H 0.53897(90) 0.59353(130) 0.47903(50)
H5L* H 0.47257(20) 0.54463(60) 0.41113(150)
H6L* H 0.53097(110) 0.62783(80) 0.38523(110)
C4L* C 0.50367(20) 0.69973(20) 0.51323(30)
H7L* H 0.54057(110) 0.70393(40) 0.55743(160)
H8L* H 0.52827(130) 0.73083(30) 0.46023(40)
H9L* H 0.47187(30) 0.71583(60) 0.54183(190)
Li1N* Li 0.31837(30) 0.57153(30) 0.33743(30)
Li2A* Li 0.2769(3) 0.5177(3) 0.1072(3)
O3N* O 0.32241(10) 0.52934(9) 0.22189(13)
O4N* O 0.37312(11) 0.49989(11) 0.23683(20)
C5N* C 0.33287(20) 0.42173(20) 0.24763(20)
C6N* C 0.28067(30) 0.40063(40) 0.32763(40)
H10N* H 0.25317(30) 0.34703(170) 0.33393(180)
H11N* H 0.30867(200) 0.42263(230) 0.38363(70)
H12N* H 0.24617(220) 0.41853(60) 0.31733(150)
C7N* C 0.39407(20) 0.40303(20) 0.26593(30)
H13N* H 0.41537(160) 0.42133(40) 0.32633(90)
H14N* H 0.37317(30) 0.34963(30) 0.26383(220)
H15N* H 0.43217(150) 0.42613(60) 0.21923(130)
C8N* C 0.29407(20) 0.38703(20) 0.15993(30)
H16N* H 0.27667(50) 0.33423(160) 0.16163(120)
H17N* H 0.25207(190) 0.39473(70) 0.15213(130)
H18N* H 0.32817(160) 0.40943(210) 0.10873(40)
Li2L* Li 0.42587(30) 0.61023(30) 0.22613(30)
O3A* O 0.45973(10) 0.65574(9) 0.11144(13)
O4A* O 0.53989(11) 0.70645(11) 0.0965(2)
C5A* C 0.5778(2) 0.6662(2) 0.0857(2)
C6A* C 0.5467(3) 0.6140(4) 0.0057(4)
H10A* H 0.5728(3) 0.5865(17) -0.0006(18)
H11A* H 0.5527(20) 0.6420(23) -0.0503(7)
H12A* H 0.4943(22) 0.5795(6) 0.0160(15)
C7A* C 0.6577(2) 0.7274(2) 0.0674(3)
H13A* H 0.6607(16) 0.7487(4) 0.0070(9)
H14A* H 0.6902(3) 0.7065(3) 0.0695(22)
H15A* H 0.6727(15) 0.7655(6) 0.1141(13)
C8A* C 0.5737(2) 0.6274(2) 0.1734(3)
H16A* H 0.6091(5) 0.6100(16) 0.1717(12)
H17A* H 0.5240(19) 0.5854(7) 0.1812(13)
H18A* H 0.5854(16) 0.6615(21) 0.2246(4)
Li2B* Li 0.4823(3) 0.7592(3) 0.1072(3)
O3L* O 0.47066(10) 0.79306(9) 0.22189(13)
O4L* O 0.50011(11) 0.87322(11) 0.23683(20)
C5L* C 0.57827(20) 0.91113(20) 0.24763(20)
C6L* C 0.59937(30) 0.88003(40) 0.32763(40)
H10L* H 0.65297(30) 0.90613(170) 0.33393(180)
H11L* H 0.57737(200) 0.88603(230) 0.38363(70)
H12L* H 0.58147(220) 0.82763(60) 0.31733(150)
C7L* C 0.59697(20) 0.99103(20) 0.26593(30)
H13L* H 0.57867(160) 0.99403(40) 0.32633(90)
H14L* H 0.65037(30) 1.02353(30) 0.26383(220)
H15L* H 0.57387(150) 1.00603(60) 0.21923(130)
C8L* C 0.61297(20) 0.90703(20) 0.15993(30)
H16L* H 0.66577(50) 0.94243(160) 0.16163(120)
H17L* H 0.60527(190) 0.85733(70) 0.15213(130)
H18L* H 0.59057(160) 0.91873(210) 0.10873(40)
Li2M* Li 0.38977(30) 0.81563(30) 0.22613(30)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.03
O 0.68
|
1100428.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-10 16:38:44 +0200 (Thu, 10 Mar 2016) $
#$Revision: 178091 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100428.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_1100428
loop_
_publ_author_name
'Bolm, Carsten'
'Bienewald, Frank'
'Harms, Klaus'
_publ_section_title
;
Syntheses and Vanadium Complex of Salen-like Bissulfoximines
;
_journal_coden_ASTM SYNLES
_journal_issue 8
_journal_name_full Synlett
_journal_page_first 775
_journal_page_last 776
_journal_paper_doi 10.1055/s-1996-5512
_journal_volume 1996
_journal_year 1996
_chemical_formula_sum 'C28 H26 N2 O5 S2 V'
_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 11.348(1)
_cell_length_b 12.175(1)
_cell_length_c 18.923(2)
_cod_original_formula_sum 'C28 H26 N2 O5 S2 V1'
_cod_database_code 1100428
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-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
V1 V 0.15327(5) 0.18092(5) 0.83145(3)
S1 S 0.37524(8) 0.20957(7) 0.72486(5)
S2 S 0.16765(8) 0.01414(7) 0.96941(5)
N1 N 0.3209(3) 0.1608(2) 0.7932(2)
O1 O 0.0707(2) 0.1234(2) 0.7749(2)
O2 O 0.3779(2) 0.1430(2) 0.66193(14)
O3 O 0.1692(2) 0.3340(2) 0.80806(13)
C1 C 0.3048(3) 0.3341(3) 0.7093(2)
C2 C 0.2139(3) 0.3797(3) 0.7522(2)
C3 C 0.1699(4) 0.4827(3) 0.7301(2)
H1 H 0.1088(4) 0.5162(3) 0.7568(2)
C4 C 0.2123(4) 0.5362(3) 0.6715(2)
H2 H 0.1801(4) 0.6053(3) 0.6585(2)
C5 C 0.3011(4) 0.4905(4) 0.6313(2)
H3 H 0.3303(4) 0.5282(4) 0.5910(2)
C6 C 0.3468(4) 0.3903(3) 0.6498(2)
H4 H 0.4076(4) 0.3587(3) 0.6220(2)
C7 C 0.5232(3) 0.2450(3) 0.7444(2)
C8 C 0.5469(3) 0.3009(4) 0.8061(2)
H5 H 0.4855(3) 0.3164(4) 0.8387(2)
C9 C 0.6609(3) 0.3341(3) 0.8200(2)
H6 H 0.6780(3) 0.3720(3) 0.8627(2)
C10 C 0.7518(3) 0.3125(3) 0.7715(2)
C11 C 0.7250(3) 0.2547(3) 0.7117(2)
H7 H 0.7862(3) 0.2373(3) 0.6793(2)
C12 C 0.6110(3) 0.2207(3) 0.6969(2)
H8 H 0.5939(3) 0.1814(3) 0.6547(2)
C13 C 0.8733(3) 0.3542(4) 0.7855(2)
H9 H 0.8746(3) 0.3932(4) 0.8308(2)
H10 H 0.8967(3) 0.4044(4) 0.7476(2)
H11 H 0.9283(3) 0.2922(4) 0.7873(2)
C14 C 0.3728(4) 0.0530(4) 0.8136(2)
H12 H 0.3424(4) -0.0054(4) 0.7821(2)
H13 H 0.4596(4) 0.0557(4) 0.8087(2)
N2 N 0.2186(3) 0.0660(3) 0.9007(2)
O4 O 0.2460(2) 0.0155(2) 1.02937(14)
O5 O 0.0528(2) 0.2313(2) 0.90765(14)
C15 C 0.0326(3) 0.0779(3) 0.9872(2)
C16 C -0.0042(3) 0.1757(3) 0.9560(2)
C17 C -0.1152(3) 0.2163(3) 0.9806(2)
H14 H -0.1450(3) 0.2830(3) 0.9616(2)
C18 C -0.1788(3) 0.1627(3) 1.0301(2)
H15 H -0.2532(3) 0.1914(3) 1.0437(2)
C19 C -0.1387(4) 0.0670(3) 1.0614(2)
H16 H -0.1842(4) 0.0312(3) 1.0967(2)
C20 C -0.0318(3) 0.0248(3) 1.0405(2)
H17 H -0.0017(3) -0.0399(3) 1.0620(2)
C21 C 0.1296(3) -0.1254(3) 0.9539(2)
C22 C 0.1947(3) -0.2074(3) 0.9859(2)
H18 H 0.2593(3) -0.1901(3) 1.0159(2)
C23 C 0.1630(4) -0.3155(3) 0.9731(2)
H19 H 0.2086(4) -0.3727(3) 0.9935(2)
C24 C 0.0669(4) -0.3429(3) 0.9314(2)
C25 C 0.0044(4) -0.2591(4) 0.9001(2)
H20 H -0.0615(4) -0.2762(4) 0.8712(2)
C26 C 0.0361(3) -0.1498(3) 0.9100(2)
H21 H -0.0060(3) -0.0927(3) 0.8868(2)
C27 C 0.0316(5) -0.4607(4) 0.9211(3)
H22 H 0.0859(5) -0.5084(4) 0.9472(3)
H23 H 0.0346(5) -0.4790(4) 0.8707(3)
H24 H -0.0487(5) -0.4716(4) 0.9388(3)
C28 C 0.3415(4) 0.0290(4) 0.8860(2)
H25 H 0.3967(4) 0.0670(4) 0.9183(2)
H26 H 0.3479(4) -0.0510(4) 0.8946(2)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
S 1.02
V 1.30
|
1100429.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-10 16:38:44 +0200 (Thu, 10 Mar 2016) $
#$Revision: 178091 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100429.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_1100429
loop_
_publ_author_name
'Bolm, Carsten'
'Bienewald, Frank'
'Harms, Klaus'
_publ_section_title
;
Syntheses and Vanadium Complex of Salen-like Bissulfoximines
;
_journal_coden_ASTM SYNLES
_journal_issue 8
_journal_name_full Synlett
_journal_page_first 775
_journal_page_last 776
_journal_paper_doi 10.1055/s-1996-5512
_journal_volume 1996
_journal_year 1996
_chemical_formula_sum 'C28 H28 N2 O4 S2'
_space_group_IT_number 152
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 152
_symmetry_space_group_name_Hall 'P 31 2"'
_symmetry_space_group_name_H-M 'P 31 2 1'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
_cell_length_a 9.951(1)
_cell_length_b 9.951(1)
_cell_length_c 23.091(1)
_cod_database_code 1100429
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,1/3+z
3 y,x,-z
4 -x+y,-x,2/3+z
5 -x,-x+y,1/3-z
6 x-y,-y,2/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.6774(2) 0.9453(2) 0.08889(6)
O1 O 0.5419(5) 0.9296(6) 0.0601(2)
O2 O 0.8084(7) 0.7943(7) 0.1767(3)
H1 H 0.803(10) 0.797(10) 0.1433(34)
N1 N 0.7479(8) 0.8472(7) 0.0709(2)
C1 C 0.6405(6) 0.9008(6) 0.1626(2)
C2 C 0.7088(6) 0.8365(6) 0.1967(2)
C3 C 0.6707(8) 0.8115(7) 0.2557(3)
H2 H 0.7140(8) 0.7673(7) 0.2793(3)
C4 C 0.5694(8) 0.8526(8) 0.2782(3)
H3 H 0.5450(8) 0.8363(8) 0.3174(3)
C5 C 0.5025(8) 0.9173(8) 0.2446(3)
H4 H 0.4353(8) 0.9463(8) 0.2609(3)
C6 C 0.5362(6) 0.9382(7) 0.1869(3)
H5 H 0.4884(6) 0.9781(7) 0.1635(3)
C7 C 0.8176(6) 1.1436(6) 0.0868(2)
C8 C 0.7724(7) 1.2534(8) 0.0808(3)
H6 H 0.6676(7) 1.2213(8) 0.0765(3)
C9 C 0.8781(8) 1.4072(8) 0.0809(3)
H7 H 0.8447(8) 1.4789(8) 0.0772(3)
C10 C 1.0352(8) 1.4590(7) 0.0866(3)
C11 C 1.0801(7) 1.3490(8) 0.0925(2)
H8 H 1.1850(7) 1.3813(8) 0.0964(2)
C12 C 0.9730(6) 1.1917(7) 0.0927(2)
H9 H 1.0055(6) 1.1193(7) 0.0967(2)
C13 C 1.1551(11) 1.6314(9) 0.0877(4)
H10 H 1.2559(15) 1.6446(9) 0.0952(28)
H11 H 1.1290(43) 1.6814(16) 0.1176(20)
H12 H 1.1559(56) 1.6769(19) 0.0509(11)
C14 C 0.7757(13) 0.8504(12) 0.0061(4)
H13 H 0.6771(13) 0.8023(12) -0.0141(4)
H14 H 0.8361(13) 0.9571(12) -0.0069(4)
C14B C 0.8504(13) 0.7757(12) -0.0061(4)
N1B N 0.8472(8) 0.7479(7) -0.0709(2)
S1B S 0.9453(2) 0.6774(2) -0.08889(6)
O1B O 0.9296(5) 0.5419(6) -0.0601(2)
C1B C 0.9008(6) 0.6405(6) -0.1626(2)
C2B C 0.8365(6) 0.7088(6) -0.1967(2)
O2B O 0.7943(7) 0.8084(7) -0.1767(3)
H1B H 0.797(10) 0.803(10) -0.1433(34)
C3B C 0.8115(8) 0.6707(7) -0.2557(3)
H2B H 0.7673(8) 0.7140(7) -0.2793(3)
C4B C 0.8526(8) 0.5694(8) -0.2782(3)
H3B H 0.8363(8) 0.5450(8) -0.3174(3)
C5B C 0.9173(8) 0.5025(8) -0.2446(3)
H4B H 0.9463(8) 0.4353(8) -0.2609(3)
C6B C 0.9382(6) 0.5362(7) -0.1869(3)
H5B H 0.9781(6) 0.4884(7) -0.1635(3)
C7B C 1.1436(6) 0.8176(6) -0.0868(2)
C8B C 1.2534(7) 0.7724(8) -0.0808(3)
H6B H 1.2213(7) 0.6676(8) -0.0765(3)
C9B C 1.4072(8) 0.8781(8) -0.0809(3)
H7B H 1.4789(8) 0.8447(8) -0.0772(3)
C10B C 1.4590(8) 1.0352(7) -0.0866(3)
C11B C 1.3490(7) 1.0801(8) -0.0925(2)
H8B H 1.3813(7) 1.1850(8) -0.0964(2)
C12B C 1.1917(6) 0.9730(7) -0.0927(2)
H9B H 1.1193(6) 1.0055(7) -0.0967(2)
C13B C 1.6314(11) 1.1551(9) -0.0877(4)
H10B H 1.6446(15) 1.2559(9) -0.0952(28)
H11B H 1.6814(43) 1.1290(16) -0.1176(20)
H12B H 1.6769(56) 1.1559(19) -0.0509(11)
H13B H 0.8023(13) 0.6771(12) 0.0141(4)
H14B H 0.9571(13) 0.8361(12) 0.0069(4)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
S 1.02
|
1100430.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-07 21:30:30 +0200 (Mon, 07 Mar 2016) $
#$Revision: 177993 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100430.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_1100430
loop_
_publ_author_name
'Elschenbroich, Ch.'
'Schiemann, O.'
'Burghaus, O.'
'Harms, K.'
_publ_section_title
;
Exchange Interaction Mediated by O--H⋯O Hydrogen Bonds: Synthesis,
Structure, and EPR Study of the Paramagnetic Organometallic Carboxylic
Acid (\h^7^-C~7~H~7~)V(\h^5^-C~5~H~4~COOH)
;
_journal_coden_ASTM JACSAT
_journal_issue 32
_journal_name_full 'Journal of the American Chemical Society'
_journal_page_first 7452
_journal_page_last 7457
_journal_paper_doi 10.1021/ja964445s
_journal_volume 119
_journal_year 1997
_chemical_formula_sum 'C13 H11 D O2 V'
_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 104.60(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.993(1)
_cell_length_b 16.539(1)
_cell_length_c 9.554(1)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_original_formula_sum 'C13 H11 D1 O2 V1'
_cod_database_code 1100430
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
V1 V 0.15497(12) 0.36113(5) 0.83984(8)
O1 O 0.4207(5) 0.5234(2) 0.6447(4)
O2 O 0.3146(6) 0.4225(2) 0.4869(4)
C1 C 0.1370(7) 0.4502(3) 0.6586(5)
C2 C 0.0940(8) 0.4920(3) 0.7776(6)
C3 C -0.0821(8) 0.4584(3) 0.7998(6)
C4 C -0.1439(8) 0.3959(4) 0.6990(7)
C5 C -0.0120(8) 0.3907(3) 0.6098(6)
C6 C 0.3042(7) 0.4680(3) 0.5969(5)
C7 C 0.4689(9) 0.3513(4) 0.9406(7)
C8 C 0.3708(11) 0.3738(4) 1.0488(7)
C9 C 0.1955(10) 0.3410(4) 1.0705(6)
C10 C 0.0759(10) 0.2779(4) 0.9951(7)
C11 C 0.1016(10) 0.2328(4) 0.8752(8)
C12 C 0.2552(10) 0.2392(4) 0.8069(7)
C13 C 0.4190(9) 0.2913(4) 0.8354(6)
D1 D 0.394(13) 0.4408(58) 0.442(10)
H1 H 0.173(10) 0.5364(51) 0.8303(70)
H2 H -0.151(11) 0.4775(43) 0.8667(76)
H3 H -0.2614(89) 0.3605(30) 0.6814(60)
H4 H -0.0100(85) 0.3582(32) 0.5360(67)
H5 H 0.586(11) 0.3842(41) 0.9358(74)
H6 H 0.4182(93) 0.4235(42) 1.0947(70)
H7 H 0.165(19) 0.3719(69) 1.139(14)
H8 H -0.058(12) 0.2716(49) 1.0294(84)
H9 H -0.019(12) 0.1985(52) 0.8260(83)
H10 H 0.2381(79) 0.2133(35) 0.7060(64)
H11 H 0.5006(86) 0.2947(35) 0.7655(63)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
D 0.23
O 0.68
V 1.33
|
1100431.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-07 21:30:30 +0200 (Mon, 07 Mar 2016) $
#$Revision: 177993 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100431.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_1100431
loop_
_publ_author_name
'Elschenbroich, Ch.'
'Schiemann, O.'
'Burghaus, O.'
'Harms, K.'
_publ_section_title
;
Exchange Interaction Mediated by O--H⋯O Hydrogen Bonds: Synthesis,
Structure, and EPR Study of the Paramagnetic Organometallic Carboxylic
Acid (\h^7^-C~7~H~7~)V(\h^5^-C~5~H~4~COOH)
;
_journal_coden_ASTM JACSAT
_journal_issue 32
_journal_name_full 'Journal of the American Chemical Society'
_journal_page_first 7452
_journal_page_last 7457
_journal_paper_doi 10.1021/ja964445s
_journal_volume 119
_journal_year 1997
_chemical_formula_sum 'C13 H12 O2 V'
_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 104.60(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.980(1)
_cell_length_b 16.541(1)
_cell_length_c 9.544(1)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_original_formula_sum 'C13 H12 O2 V1'
_cod_database_code 1100431
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
V1 V 0.15531(10) 0.63890(4) 0.33990(7)
O1 O 0.4209(4) 0.47611(17) 0.1453(3)
C1 C 0.1388(6) 0.5502(2) 0.1597(4)
O2 O 0.3149(5) 0.57676(19) -0.0124(3)
C2 C 0.0927(6) 0.5083(2) 0.2763(5)
C3 C -0.0801(6) 0.5417(3) 0.3004(5)
C4 C -0.1436(6) 0.6041(3) 0.1982(5)
C5 C -0.0098(6) 0.6091(3) 0.1096(4)
C6 C 0.4178(7) 0.7090(3) 0.3354(5)
C7 C 0.4708(7) 0.6496(3) 0.4419(5)
C8 C 0.3708(7) 0.6260(3) 0.5472(5)
C9 C 0.1940(8) 0.6592(3) 0.5702(5)
C10 C 0.0757(8) 0.7214(3) 0.4946(5)
C11 C 0.1009(8) 0.7658(3) 0.3769(5)
C12 C 0.2549(8) 0.7607(3) 0.3065(5)
C13 C 0.3046(6) 0.5317(2) 0.0977(4)
H1 H 0.406(7) 0.562(3) -0.041(5)
H2 H 0.160(6) 0.460(2) 0.329(4)
H3 H -0.154(7) 0.525(3) 0.364(5)
H4 H -0.258(6) 0.635(2) 0.187(5)
H5 H -0.020(5) 0.645(2) 0.042(4)
H6 H 0.486(6) 0.710(3) 0.268(5)
H7 H 0.561(7) 0.615(2) 0.441(5)
H8 H 0.414(7) 0.581(3) 0.605(5)
H9 H 0.153(6) 0.633(2) 0.633(4)
H10 H -0.043(7) 0.726(3) 0.511(5)
H11 H -0.008(7) 0.799(3) 0.341(5)
H12 H 0.246(6) 0.787(2) 0.225(5)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
V 1.33
|
1100432.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-07 21:30:30 +0200 (Mon, 07 Mar 2016) $
#$Revision: 177993 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100432.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_1100432
loop_
_publ_author_name
'Elschenbroich, Ch.'
'Schiemann, O.'
'Burghaus, O.'
'Harms, K.'
_publ_section_title
;
Exchange Interaction Mediated by O--H⋯O Hydrogen Bonds: Synthesis,
Structure, and EPR Study of the Paramagnetic Organometallic Carboxylic
Acid (\h^7^-C~7~H~7~)V(\h^5^-C~5~H~4~COOH)
;
_journal_coden_ASTM JACSAT
_journal_issue 32
_journal_name_full 'Journal of the American Chemical Society'
_journal_page_first 7452
_journal_page_last 7457
_journal_paper_doi 10.1021/ja964445s
_journal_volume 119
_journal_year 1997
_chemical_formula_sum 'C26 H22 O3 V2'
_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 104.34(1)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 13.534(1)
_cell_length_b 23.276(1)
_cell_length_c 13.582(1)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 1100432
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
V1 V -0.01542(7) -0.25477(4) 0.09394(6)
O1 O 0.1534(3) -0.16484(16) 0.3442(3)
C1 C 0.0172(4) -0.2238(2) 0.2557(4)
O2 O 0.0336(3) -0.07583(18) 0.4153(3)
V2 V 0.15219(7) 0.01141(4) 0.21582(7)
C2 C 0.0674(5) -0.2775(2) 0.2567(4)
O3 O 0.0037(3) -0.12376(15) 0.2654(3)
C3 C -0.0071(5) -0.3187(2) 0.2230(4)
C4 C -0.1038(5) -0.2920(2) 0.2002(4)
C5 C -0.0893(4) -0.2333(2) 0.2194(4)
C6 C 0.0346(6) -0.1821(3) 0.0181(5)
C7 C 0.1036(5) -0.2277(4) 0.0209(5)
C8 C 0.0823(6) -0.2862(3) -0.0002(5)
C9 C -0.0110(6) -0.3133(3) -0.0305(5)
C10 C -0.1084(5) -0.2906(3) -0.0470(4)
C11 C -0.1346(5) -0.2329(4) -0.0393(5)
C12 C -0.0720(6) -0.1849(3) -0.0096(5)
C13 C 0.0677(4) -0.1700(2) 0.2941(4)
C14 C 0.0214(4) -0.0733(2) 0.3251(5)
C15 C 0.0146(4) -0.0224(2) 0.2619(4)
C16 C 0.0311(4) 0.0347(2) 0.2990(5)
C17 C 0.0177(4) 0.0713(3) 0.2142(5)
C18 C -0.0074(4) 0.0377(3) 0.1254(5)
C19 C -0.0089(4) -0.0207(2) 0.1539(4)
C20 C 0.2710(5) -0.0399(5) 0.3128(5)
C21 C 0.2863(4) 0.0180(3) 0.3416(5)
C22 C 0.2835(4) 0.0664(3) 0.2785(5)
C23 C 0.2633(5) 0.0682(3) 0.1725(6)
C24 C 0.2400(5) 0.0222(4) 0.1025(5)
C25 C 0.2346(5) -0.0360(4) 0.1229(5)
C26 C 0.2483(4) -0.0639(3) 0.2171(5)
V3 V 0.52307(7) 0.25834(4) -0.11821(7)
O4 O 0.3488(3) 0.17033(17) 0.0196(3)
C27 C 0.3677(4) 0.2261(2) -0.1204(4)
V4 V 0.35051(7) -0.00613(4) -0.28842(7)
O5 O 0.2153(3) 0.09210(17) -0.1201(3)
C28 C 0.3764(4) 0.2823(3) -0.0779(5)
O6 O 0.3722(3) 0.12417(15) -0.1195(3)
C29 C 0.3888(5) 0.3211(3) -0.1548(5)
C30 C 0.3871(4) 0.2889(3) -0.2438(5)
C31 C 0.3743(4) 0.2317(3) -0.2231(5)
C32 C 0.6123(5) 0.1884(3) -0.0351(6)
C33 C 0.6199(5) 0.2354(4) 0.0287(5)
C34 C 0.6348(5) 0.2922(4) 0.0117(6)
C35 C 0.6507(5) 0.3174(3) -0.0776(8)
C36 C 0.6520(5) 0.2902(4) -0.1698(6)
C37 C 0.6395(5) 0.2322(4) -0.1941(5)
C38 C 0.6213(5) 0.1870(3) -0.1338(6)
C39 C 0.3607(4) 0.1736(2) -0.0644(5)
C40 C 0.3016(5) 0.0815(2) -0.1233(4)
C41 C 0.3429(4) 0.0247(2) -0.1352(4)
C42 C 0.4465(5) 0.0097(3) -0.1298(4)
C43 C 0.4492(6) -0.0491(3) -0.1466(4)
C44 C 0.3497(6) -0.0710(3) -0.1634(4)
C45 C 0.2840(5) -0.0264(2) -0.1556(4)
C46 C 0.2675(8) 0.0620(4) -0.3814(6)
C47 C 0.3726(8) 0.0713(3) -0.3694(5)
C48 C 0.4470(8) 0.0328(3) -0.3777(5)
C49 C 0.4374(5) -0.0247(3) -0.4002(5)
C50 C 0.3511(6) -0.0590(3) -0.4209(5)
C51 C 0.2510(6) -0.0432(4) -0.4235(5)
C52 C 0.2118(6) 0.0096(5) -0.4070(5)
H1 H 0.1354(45) -0.2791(25) 0.2782(43)
H2 H 0.0120(42) -0.3600(25) 0.2174(41)
H3 H -0.1727(43) -0.3102(23) 0.1699(40)
H4 H -0.1415(41) -0.2031(23) 0.2091(38)
H5 H 0.0572(50) -0.1495(28) 0.0387(49)
H6 H 0.1713(53) -0.2193(27) 0.0524(49)
H7 H 0.1424(52) -0.3063(28) 0.0232(49)
H8 H -0.0110(48) -0.3509(28) -0.0242(47)
H9 H -0.1605(45) -0.3226(26) -0.0554(43)
H10 H -0.1891(52) -0.2306(29) -0.0455(53)
H11 H -0.1003(51) -0.1569(28) 0.0051(49)
H12 H 0.0424(41) 0.0424(24) 0.3691(43)
H13 H 0.0279(43) 0.1124(26) 0.2167(43)
H14 H -0.0102(42) 0.0486(24) 0.0550(45)
H15 H -0.0195(39) -0.0582(24) 0.1097(39)
H16 H 0.2665(46) -0.0629(27) 0.3601(47)
H17 H 0.2969(44) 0.0229(24) 0.4074(44)
H18 H 0.2857(44) 0.1025(27) 0.3127(45)
H19 H 0.2538(50) 0.1022(29) 0.1591(51)
H20 H 0.2186(48) 0.0315(27) 0.0290(51)
H21 H 0.2095(20) -0.0583(28) 0.0738(50)
H22 H 0.2325(44) -0.1035(26) 0.2143(43)
H23 H 0.3810(45) 0.2898(25) -0.0134(45)
H24 H 0.3980(45) 0.3618(26) -0.1485(44)
H25 H 0.3954(43) 0.3087(25) -0.3059(44)
H26 H 0.3721(43) 0.1998(25) -0.2692(43)
H27 H 0.5869(48) 0.1539(29) -0.0157(47)
H28 H 0.5962(52) 0.2297(29) 0.0799(55)
H29 H 0.6233(53) 0.3107(31) 0.0626(55)
H30 H 0.6428(54) 0.3529(32) -0.0795(54)
H31 H 0.6498(52) 0.3104(31) -0.2217(54)
H32 H 0.6281(49) 0.2184(28) -0.2589(51)
H33 H 0.5951(47) 0.1521(29) -0.1615(48)
H34 H 0.4989(44) 0.0329(26) -0.1149(42)
H35 H 0.5043(48) -0.0690(28) -0.1513(47)
H36 H 0.3412(46) -0.1089(28) -0.1787(45)
H37 H 0.2160(45) -0.0280(25) -0.1658(44)
H38 H 0.2338(64) 0.0808(36) -0.3653(60)
H39 H 0.3970(53) 0.1036(32) -0.3390(52)
H40 H 0.519(5) 0.0469(28) -0.3533(45)
H41 H 0.4892(48) -0.0467(28) -0.3878(46)
H42 H 0.3570(51) -0.0957(29) -0.4218(47)
H43 H 0.2144(55) -0.0681(31) -0.4234(54)
H44 H 0.1518(61) 0.0127(31) -0.3909(56)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
V 1.33
|
1100433.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-05 02:39:19 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177582 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100433.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_1100433
loop_
_publ_author_name
'Hill, Christof'
'Bosold, Ferdinand'
'Harms, Klaus'
'Lohrenz, John C. W.'
'Marsch, Michael'
'Schmieczek, Michael'
'Boche, Gernot'
_publ_section_title
;
Carbene Structure of Stable Acyl (Formyl) Anion Equivalents
;
_journal_coden_ASTM CHBRFW
_journal_issue 9
_journal_name_full 'Chemische Berichte/Recueil'
_journal_page_first 1201
_journal_page_last 1212
_journal_paper_doi 10.1002/cber.19971300907
_journal_volume 130
_journal_year 1997
_chemical_formula_sum 'C72 H124 Li16 N16 O8'
_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 102.120(8)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.232(1)
_cell_length_b 26.330(2)
_cell_length_c 14.157(1)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 1100433
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 0.3361(2) 0.34412(8) 1.0035(2)
N2 N 0.2271(2) 0.35233(10) 1.1066(2)
C1 C 0.3055(2) 0.37757(11) 1.0670(2)
C2 C 0.2768(2) 0.29914(11) 1.0040(2)
C3 C 0.2093(3) 0.30447(13) 1.0679(3)
C4 C 0.1670(3) 0.3748(2) 1.1741(3)
H1 H 0.1907(16) 0.4102(3) 1.1863(15)
H2 H 0.1832(17) 0.3558(6) 1.2349(7)
H3 H 0.0865(3) 0.3737(9) 1.1467(8)
C5 C 0.2929(3) 0.25477(12) 0.9423(3)
C6 C 0.2884(5) 0.2717(2) 0.8385(3)
H4 H 0.2991(29) 0.2421(3) 0.7992(6)
H5 H 0.3478(18) 0.2965(10) 0.8374(4)
H6 H 0.2156(11) 0.2872(12) 0.8122(9)
C7 C 0.4072(4) 0.2308(2) 0.9798(4)
H7 H 0.4161(12) 0.2013(8) 0.9400(16)
H8 H 0.4131(11) 0.2200(11) 1.0470(9)
H9 H 0.4658(4) 0.2557(4) 0.9765(23)
C8 C 0.2024(4) 0.2153(2) 0.9441(4)
H10 H 0.2171(19) 0.1850(6) 0.9084(24)
H11 H 0.1293(6) 0.2294(5) 0.9140(25)
H12 H 0.2027(21) 0.2059(11) 1.0112(5)
N3 N 0.6336(2) 0.35509(8) 0.9458(2)
N4 N 0.6311(2) 0.34311(9) 0.7929(2)
C9 C 0.5800(2) 0.36932(10) 0.8554(2)
C10 C 0.7180(2) 0.32015(10) 0.9386(2)
C11 C 0.7161(3) 0.31298(11) 0.8441(2)
C12 C 0.6030(3) 0.34773(15) 0.6889(2)
H13 H 0.5807(21) 0.3145(3) 0.6602(2)
H14 H 0.6681(8) 0.3601(9) 0.6657(3)
H15 H 0.5410(15) 0.3717(8) 0.6703(3)
C13 C 0.7927(2) 0.29566(11) 1.0244(2)
C14 C 0.8883(3) 0.26695(12) 0.9927(3)
H16 H 0.9332(12) 0.2491(7) 1.0483(4)
H17 H 0.9357(11) 0.2912(2) 0.9672(15)
H18 H 0.8571(3) 0.2423(6) 0.9423(12)
C15 C 0.8446(3) 0.33621(13) 1.0979(2)
H19 H 0.8930(15) 0.31985(14) 1.1535(8)
H20 H 0.7850(3) 0.3549(6) 1.1196(12)
H21 H 0.8889(15) 0.3598(5) 1.0677(5)
C16 C 0.7254(3) 0.25841(14) 1.0716(3)
H22 H 0.7744(6) 0.2426(7) 1.1275(12)
H23 H 0.6936(18) 0.2321(6) 1.0249(6)
H24 H 0.6649(14) 0.2766(2) 1.0929(17)
N5 N 0.7835(2) 0.55804(9) 1.1979(2)
N6 N 0.7377(2) 0.58204(10) 1.3313(2)
C17 C 0.7009(2) 0.55302(11) 1.2495(2)
C18 C 0.8674(3) 0.58951(11) 1.2471(2)
C19 C 0.8395(3) 0.60462(13) 1.3302(2)
C20 C 0.6811(3) 0.5865(2) 1.4116(3)
H25 H 0.7284(11) 0.5721(10) 1.4700(5)
H26 H 0.6668(21) 0.6224(2) 1.4227(13)
H27 H 0.6100(11) 0.5681(9) 1.3963(9)
C21 C 0.9740(3) 0.60047(13) 1.2123(2)
C22 C 1.0291(4) 0.6485(2) 1.2639(4)
H28 H 1.0969(17) 0.6566(8) 1.2404(19)
H29 H 0.9767(12) 0.6770(4) 1.2505(21)
H30 H 1.0486(27) 0.6424(5) 1.3337(4)
C23 C 0.9505(3) 0.6085(2) 1.1048(2)
H31 H 1.0203(5) 0.6169(10) 1.0846(4)
H32 H 0.9190(21) 0.5773(4) 1.0721(3)
H33 H 0.8971(17) 0.6364(7) 1.0875(3)
C24 C 1.0556(3) 0.5568(2) 1.2375(3)
H34 H 1.1258(10) 0.5653(5) 1.2181(22)
H35 H 1.0704(21) 0.5508(8) 1.3073(4)
H36 H 1.0236(12) 0.5262(4) 1.2034(19)
N7 N 0.7120(2) 0.42437(8) 1.2408(2)
N8 N 0.6223(2) 0.35352(8) 1.2513(2)
C25 C 0.6174(2) 0.39767(10) 1.1994(2)
C26 C 0.7735(3) 0.39567(11) 1.3160(2)
C27 C 0.7181(3) 0.35197(13) 1.3221(2)
C28 C 0.5357(3) 0.31429(12) 1.2354(3)
H37 H 0.5708(3) 0.28071(12) 1.2388(16)
H38 H 0.4911(12) 0.3169(5) 1.2852(10)
H39 H 0.4871(12) 0.3189(5) 1.1716(7)
C29 C 0.8847(3) 0.41305(12) 1.3750(2)
C30 C 0.9605(7) 0.3661(3) 1.4072(7)
H40 H 0.9694(38) 0.3468(12) 1.3501(7)
H41 H 1.0339(17) 0.3775(3) 1.4428(35)
H42 H 0.9259(24) 0.3445(11) 1.4490(33)
C31 C 0.9492(8) 0.4451(3) 1.3109(7)
H43 H 0.9115(27) 0.4779(8) 1.2954(33)
H44 H 1.0261(15) 0.4509(17) 1.3462(16)
H45 H 0.9502(38) 0.4267(9) 1.2510(17)
C32 C 0.8724(10) 0.4448(4) 1.4603(6)
H46 H 0.8384(47) 0.4243(8) 1.5044(22)
H47 H 0.9462(11) 0.4566(19) 1.4943(26)
H48 H 0.8246(42) 0.4741(13) 1.4381(7)
C33? C 0.0894(14) 0.6200(6) 0.5330(11)
H49? H 0.0240(64) 0.6063(28) 0.4882(40)
H50? H 0.1539(42) 0.6198(37) 0.5020(47)
H51? H 0.074(10) 0.6549(12) 0.5504(16)
C34? C 0.0298(11) 0.5876(6) 0.6831(12)
H52? H 0.0546(35) 0.5668(29) 0.7411(35)
H53? H -0.0402(24) 0.5738(34) 0.6452(25)
H54? H 0.0177(58) 0.6226(7) 0.7021(58)
C35? C 0.1313(13) 0.5338(5) 0.5859(9)
H55? H 0.0611(21) 0.5224(13) 0.5443(47)
H56? H 0.1528(67) 0.5101(8) 0.6401(9)
H57? H 0.1901(45) 0.5348(8) 0.5485(48)
O1 O 0.47228(14) 0.44142(6) 0.98226(12)
O2 O 0.5178(2) 0.47164(8) 1.36917(14)
O3 O 0.45185(15) 0.49478(6) 1.17614(12)
C36 C 0.5553(4) 0.4377(2) 1.4487(2)
H58 H 0.6340(8) 0.4447(7) 1.4774(13)
H59 H 0.5100(16) 0.4428(8) 1.4974(9)
H60 H 0.5476(22) 0.4026(2) 1.4256(4)
C37 C 0.4050(3) 0.46221(13) 1.3209(2)
H61 H 0.3971(3) 0.42672(13) 1.2973(2)
H62 H 0.3542(3) 0.46731(13) 1.3660(2)
C38 C 0.3755(3) 0.49813(11) 1.2378(2)
H63 H 0.3752(3) 0.53328(11) 1.2625(2)
H64 H 0.2994(3) 0.49032(11) 1.2007(2)
O4 O 0.71808(14) 0.47887(7) 1.03387(13)
C39 C 0.8111(3) 0.47061(12) 0.9907(2)
H65 H 0.7953(7) 0.4421(5) 0.9455(11)
H66 H 0.8253(11) 0.5013(3) 0.9559(13)
H67 H 0.8771(5) 0.4628(8) 1.0410(3)
Li1 Li 0.4656(4) 0.3699(2) 0.9577(3)
Li2 Li 0.4547(4) 0.4259(2) 1.1124(3)
Li3 Li 0.6253(4) 0.4172(2) 1.0364(3)
Li4 Li 0.7644(4) 0.4828(2) 1.1662(3)
Li5 Li 0.5715(4) 0.4955(2) 0.9627(3)
Li6 Li 0.5954(4) 0.4841(2) 1.2598(3)
Li7 Li 0.3103(4) 0.4410(2) 0.9507(3)
Li8 Li 0.4790(4) 0.4391(2) 0.8462(3)
H68 H 0.7354(26) 0.3258(13) 1.3616(23)
H69 H 0.8778(28) 0.6304(13) 1.3849(25)
H70 H 0.7583(25) 0.2924(11) 0.8105(22)
H71 H 0.1578(29) 0.2816(13) 1.0839(23)
C17B* C 0.2991(2) 0.44698(11) 0.7505(2)
N5B* N 0.2165(2) 0.44196(9) 0.8021(2)
C18B* C 0.1326(3) 0.41049(11) 0.7529(2)
C19B* C 0.1605(3) 0.39538(13) 0.6698(2)
N6B* N 0.2623(2) 0.41796(10) 0.6687(2)
Li4B* Li 0.2356(4) 0.5172(2) 0.8338(3)
Li7B* Li 0.6897(4) 0.5590(2) 1.0493(3)
N1B* N 0.6639(2) 0.65588(8) 0.9965(2)
C1B* C 0.6945(2) 0.62243(11) 0.9330(2)
N2B* N 0.7729(2) 0.64767(10) 0.8934(2)
C3B* C 0.7907(3) 0.69553(13) 0.9321(3)
C2B* C 0.7232(2) 0.70086(11) 0.9960(2)
Li1B* Li 0.5344(4) 0.6301(2) 1.0423(3)
Li2B* Li 0.5453(4) 0.5741(2) 0.8876(3)
C25B* C 0.3826(2) 0.60233(10) 0.8006(2)
N7B* N 0.2880(2) 0.57563(8) 0.7592(2)
C26B* C 0.2265(3) 0.60433(11) 0.6840(2)
C27B* C 0.2819(3) 0.64803(13) 0.6779(2)
N8B* N 0.3777(2) 0.64648(8) 0.7487(2)
Li3B* Li 0.3747(4) 0.5828(2) 0.9636(3)
N3B* N 0.3664(2) 0.64491(8) 1.0542(2)
C9B* C 0.4200(2) 0.63068(10) 1.1446(2)
N4B* N 0.3689(2) 0.65689(9) 1.2071(2)
C11B* C 0.2839(3) 0.68702(11) 1.1559(2)
C10B* C 0.2820(2) 0.67985(10) 1.0614(2)
Li8B* Li 0.5210(4) 0.5609(2) 1.1538(3)
Li5B* Li 0.4285(4) 0.5045(2) 1.0373(3)
O1B* O 0.52772(14) 0.55858(6) 1.01774(12)
O4B* O 0.28192(14) 0.52113(7) 0.96613(13)
C39B* C 0.1889(3) 0.52939(12) 1.0093(2)
H65B* H 0.2047(7) 0.5579(5) 1.0545(11)
H66B* H 0.1747(11) 0.4987(3) 1.0441(13)
H67B* H 0.1229(5) 0.5372(8) 0.9590(3)
Li6B* Li 0.4046(4) 0.5159(2) 0.7402(3)
O2B* O 0.4822(2) 0.52836(8) 0.63083(14)
C36B* C 0.4447(4) 0.5623(2) 0.5513(2)
H58B* H 0.3660(8) 0.5553(7) 0.5226(13)
H59B* H 0.4900(16) 0.5572(8) 0.5026(9)
H60B* H 0.4524(22) 0.5974(2) 0.5744(4)
C37B* C 0.5950(3) 0.53779(13) 0.6791(2)
H61B* H 0.6029(3) 0.57328(13) 0.7027(2)
H62B* H 0.6458(3) 0.53269(13) 0.6340(2)
C38B* C 0.6245(3) 0.50187(11) 0.7622(2)
O3B* O 0.54815(15) 0.50522(6) 0.82386(12)
H63B* H 0.6248(3) 0.46672(11) 0.7375(2)
H64B* H 0.7006(3) 0.50968(11) 0.7993(2)
H43B* H 0.0885(27) 0.5221(8) 0.7046(33)
C31B* C 0.0508(8) 0.5549(3) 0.6891(7)
C29B* C 0.1153(3) 0.58695(12) 0.6250(2)
C30B* C 0.0395(7) 0.6339(3) 0.5928(7)
H40B* H 0.0306(38) 0.6532(12) 0.6499(7)
H41B* H -0.0339(17) 0.6225(3) 0.5572(35)
C32B* C 0.1276(10) 0.5552(4) 0.5397(6)
H46B* H 0.1616(47) 0.5757(8) 0.4956(22)
H47B* H 0.0538(11) 0.5434(19) 0.5057(26)
H48B* H 0.1754(42) 0.5259(13) 0.5619(7)
H44B* H -0.0261(15) 0.5491(17) 0.6538(16)
H45B* H 0.0498(38) 0.5733(9) 0.7490(17)
C13B* C 0.2073(2) 0.70434(11) 0.9756(2)
C14B* C 0.1117(3) 0.73305(12) 1.0073(3)
H16B* H 0.0668(12) 0.7509(7) 0.9517(4)
H17B* H 0.0643(11) 0.7088(2) 1.0328(15)
H18B* H 0.1429(3) 0.7577(6) 1.0577(12)
C15B* C 0.1554(3) 0.66379(13) 0.9021(2)
H19B* H 0.1070(15) 0.68015(14) 0.8465(8)
H20B* H 0.2150(3) 0.6451(6) 0.8804(12)
H21B* H 0.1111(15) 0.6402(5) 0.9323(5)
C16B* C 0.2746(3) 0.74159(14) 0.9284(3)
H22B* H 0.2256(6) 0.7574(7) 0.8725(12)
H23B* H 0.3064(18) 0.7679(6) 0.9751(6)
H24B* H 0.3351(14) 0.7234(2) 0.9071(17)
H70B* H 0.2417(25) 0.7076(11) 1.1895(22)
C12B* C 0.3970(3) 0.65227(15) 1.3111(2)
H13B* H 0.4193(21) 0.6855(3) 1.3398(2)
H14B* H 0.3319(8) 0.6399(9) 1.3343(3)
H15B* H 0.4590(15) 0.6283(8) 1.3297(3)
C28B* C 0.4643(3) 0.68571(12) 0.7646(3)
H37B* H 0.4292(3) 0.71929(12) 0.7612(16)
H38B* H 0.5089(12) 0.6831(5) 0.7148(10)
H39B* H 0.5129(12) 0.6811(5) 0.8284(7)
H68B* H 0.2646(26) 0.6742(13) 0.6384(23)
C5B* C 0.7071(3) 0.74523(12) 1.0577(3)
C6B* C 0.7116(5) 0.7283(2) 1.1615(3)
H4B* H 0.7009(29) 0.7579(3) 1.2008(6)
H5B* H 0.6522(18) 0.7035(10) 1.1626(4)
H6B* H 0.7844(11) 0.7128(12) 1.1878(9)
C7B* C 0.5928(4) 0.7692(2) 1.0202(4)
H7B* H 0.5839(12) 0.7987(8) 1.0600(16)
H8B* H 0.5869(11) 0.7800(11) 0.9530(9)
H9B* H 0.5342(4) 0.7443(4) 1.0235(23)
C8B* C 0.7976(4) 0.7847(2) 1.0559(4)
H10B* H 0.7829(19) 0.8150(6) 1.0916(24)
H11B* H 0.8707(6) 0.7706(5) 1.0860(25)
H12B* H 0.7973(21) 0.7941(11) 0.9888(5)
H71B* H 0.8422(29) 0.7184(13) 0.9161(23)
C4B* C 0.8330(3) 0.6252(2) 0.8259(3)
H1B* H 0.8093(16) 0.5898(3) 0.8137(15)
H2B* H 0.8168(17) 0.6442(6) 0.7651(7)
H3B* H 0.9135(3) 0.6263(9) 0.8533(8)
C20B* C 0.3189(3) 0.4135(2) 0.5884(3)
H25B* H 0.2716(11) 0.4279(10) 0.5300(5)
H26B* H 0.3332(21) 0.3776(2) 0.5773(13)
H27B* H 0.3900(11) 0.4319(9) 0.6037(9)
H69B* H 0.1222(28) 0.3696(13) 0.6151(25)
C21B* C 0.0260(3) 0.39953(13) 0.7877(2)
C22B* C -0.0291(4) 0.3515(2) 0.7361(4)
H28B* H -0.0969(17) 0.3434(8) 0.7596(19)
H29B* H 0.0233(12) 0.3230(4) 0.7495(21)
H30B* H -0.0486(27) 0.3576(5) 0.6663(4)
C23B* C 0.0495(3) 0.3915(2) 0.8952(2)
H31B* H -0.0203(5) 0.3831(10) 0.9154(4)
H32B* H 0.0810(21) 0.4227(4) 0.9279(3)
H33B* H 0.1029(17) 0.3636(7) 0.9125(3)
C24B* C -0.0556(3) 0.4432(2) 0.7625(3)
H34B* H -0.1258(10) 0.4347(5) 0.7819(22)
H35B* H -0.0704(21) 0.4492(8) 0.6927(4)
H36B* H -0.0236(12) 0.4738(4) 0.7966(19)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.67
N 0.59
O 0.55
|
1100434.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-05 02:39:19 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177582 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100434.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_1100434
loop_
_publ_author_name
'Hill, Christof'
'Bosold, Ferdinand'
'Harms, Klaus'
'Lohrenz, John C. W.'
'Marsch, Michael'
'Schmieczek, Michael'
'Boche, Gernot'
_publ_section_title
;
Carbene Structure of Stable Acyl (Formyl) Anion Equivalents
;
_journal_coden_ASTM CHBRFW
_journal_issue 9
_journal_name_full 'Chemische Berichte/Recueil'
_journal_page_first 1201
_journal_page_last 1212
_journal_paper_doi 10.1002/cber.19971300907
_journal_volume 130
_journal_year 1997
_chemical_formula_sum 'C72 H124 Li16 N16 O8'
_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 115.700(8)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 15.107(1)
_cell_length_b 20.419(2)
_cell_length_c 15.835(1)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 1100434
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 -0.1029(3) 0.6307(2) 0.2421(3)
N2 N -0.0392(3) 0.7266(2) 0.2911(3)
C1 C -0.0452(4) 0.6647(2) 0.3213(3)
C2 C -0.1299(3) 0.6719(2) 0.1656(3)
C3 C -0.0921(4) 0.7315(3) 0.1943(4)
C4 C 0.0145(5) 0.7801(3) 0.3501(4)
H1 H -0.0310(6) 0.814(1) 0.3489(25)
H2 H 0.0597(24) 0.7979(14) 0.3273(19)
H3 H 0.0511(26) 0.7645(5) 0.4138(8)
C5 C -0.1967(4) 0.6476(3) 0.0678(3)
C6 C -0.1578(5) 0.5830(3) 0.0491(4)
H4 H -0.2010(19) 0.5675(12) -0.0132(13)
H5 H -0.1554(32) 0.5508(7) 0.0951(20)
H6 H -0.0923(14) 0.5895(6) 0.0536(31)
C7 C -0.2992(4) 0.6353(3) 0.0620(4)
H7 H -0.3425(9) 0.6199(19) -0.0004(9)
H8 H -0.3248(13) 0.6757(5) 0.0748(28)
H9 H -0.2951(6) 0.6024(15) 0.1077(20)
C8 C -0.2008(5) 0.6989(4) -0.0047(4)
H10 H -0.2430(29) 0.6831(11) -0.0672(4)
H11 H -0.1352(7) 0.7062(18) 0.0005(23)
H12 H -0.2269(33) 0.7396(8) 0.0066(21)
N3 N -0.2736(3) 0.4892(2) 0.2544(2)
N4 N -0.2818(3) 0.4266(2) 0.1400(3)
C9 C -0.2168(4) 0.4567(2) 0.2208(3)
C10 C -0.3728(3) 0.4789(2) 0.1946(3)
C11 C -0.3768(4) 0.4403(3) 0.1246(4)
C12 C -0.2536(5) 0.3895(3) 0.0771(4)
H13 H -0.2853(26) 0.4081(14) 0.0146(8)
H14 H -0.2738(29) 0.3443(6) 0.0754(24)
H15 H -0.1828(6) 0.3915(19) 0.0993(18)
C13 C -0.4553(4) 0.5082(3) 0.2097(3)
C14 C -0.5530(4) 0.4816(4) 0.1408(5)
H16 H -0.6053(5) 0.5031(17) 0.1503(23)
H17 H -0.5554(14) 0.4348(6) 0.1502(22)
H18 H -0.5613(16) 0.4899(21) 0.0775(5)
C15 C -0.4414(5) 0.4934(5) 0.3091(4)
H19 H -0.4904(27) 0.5169(22) 0.3215(14)
H20 H -0.3763(16) 0.5071(25) 0.3535(5)
H21 H -0.4487(39) 0.4467(6) 0.3157(12)
C16 C -0.4544(5) 0.5813(3) 0.1981(6)
H22 H -0.5084(24) 0.6007(4) 0.2069(37)
H23 H -0.4614(38) 0.5915(3) 0.1356(13)
H24 H -0.3927(17) 0.5990(4) 0.2442(23)
N5 N -0.1102(3) 0.4908(2) 0.7036(3)
N6 N -0.0579(3) 0.5718(2) 0.8035(3)
C17 C -0.0660(3) 0.5516(2) 0.7167(3)
C18 C -0.1280(4) 0.4750(3) 0.7805(4)
C19 C -0.0952(4) 0.5253(3) 0.8419(4)
C20 C -0.0205(5) 0.6360(3) 0.8448(4)
H25 H 0.0035(29) 0.6594(9) 0.8055(16)
H26 H -0.0730(9) 0.6609(8) 0.8493(27)
H27 H 0.0327(21) 0.6303(3) 0.9069(12)
C21 C -0.1798(4) 0.4136(3) 0.7851(4)
C22 C -0.1395(5) 0.3538(3) 0.7579(5)
H28 H -0.1787(22) 0.3159(5) 0.7565(33)
H29 H -0.1418(32) 0.3603(10) 0.6963(14)
H30 H -0.0720(12) 0.3467(13) 0.8033(18)
C23 C -0.2898(5) 0.4180(4) 0.7137(6)
H31 H -0.2947(5) 0.4200(27) 0.6506(6)
H32 H -0.3244(10) 0.3796(13) 0.7198(27)
H33 H -0.3187(11) 0.4570(15) 0.7261(24)
C24 C -0.1726(7) 0.4048(4) 0.8825(5)
H34 H -0.2043(43) 0.3641(16) 0.8855(14)
H35 H -0.1041(7) 0.4036(32) 0.9274(7)
H36 H -0.2050(41) 0.4411(17) 0.8972(18)
N7 N -0.2476(3) 0.6050(2) 0.5084(3)
N8 N -0.2784(3) 0.6757(2) 0.3961(3)
C25 C -0.2193(3) 0.6235(2) 0.4403(3)
C26 C -0.3245(4) 0.6446(2) 0.5027(4)
C27 C -0.3437(4) 0.6882(3) 0.4334(4)
C28 C -0.2732(4) 0.7125(3) 0.3189(4)
H37 H -0.3391(4) 0.7208(15) 0.2709(12)
H38 H -0.2399(24) 0.7539(8) 0.3423(6)
H39 H -0.2370(23) 0.6873(8) 0.2923(17)
C29 C -0.3774(4) 0.6347(3) 0.5630(4)
C30 C -0.4314(6) 0.5715(4) 0.5379(6)
H40 H -0.3848(7) 0.5355(4) 0.5569(40)
H41 H -0.4735(37) 0.5679(15) 0.5697(37)
H42 H -0.4712(36) 0.5697(14) 0.4706(9)
C31 C -0.4529(6) 0.6904(5) 0.5449(6)
H43 H -0.4779(41) 0.6887(23) 0.5919(31)
H44 H -0.4214(14) 0.7323(5) 0.5483(49)
H45 H -0.5069(26) 0.685(2) 0.4832(22)
C32 C -0.3083(6) 0.6355(5) 0.6663(5)
H46 H -0.3431(13) 0.6209(28) 0.7020(5)
H47 H -0.2534(24) 0.6064(22) 0.6782(8)
H48 H -0.2841(34) 0.6796(7) 0.6851(10)
O1 O -0.0595(2) 0.52675(13) 0.3964(2)
O2 O -0.0151(2) 0.37955(13) 0.4295(2)
O3 O -0.1678(2) 0.45498(14) 0.4972(2)
O4 O 0.0598(3) 0.2817(2) 0.3606(2)
Li1 Li -0.1451(6) 0.5487(4) 0.2720(5)
Li2 Li -0.0497(5) 0.4569(3) 0.4797(5)
Li3 Li -0.1918(6) 0.5171(4) 0.3931(5)
Li4 Li -0.1984(6) 0.5149(4) 0.5681(5)
Li5 Li -0.0742(6) 0.6159(4) 0.4319(5)
Li6 Li 0.0939(6) 0.3753(4) 0.3957(6)
Li7 Li 0.0433(6) 0.5643(4) 0.3688(5)
Li8 Li -0.0608(6) 0.4456(4) 0.3292(5)
C33 C -0.2299(4) 0.3997(2) 0.4732(4)
H49 H -0.2509(19) 0.3893(10) 0.4075(7)
H50 H -0.1945(8) 0.3627(5) 0.5113(16)
H51 H -0.2869(12) 0.4090(6) 0.4842(22)
C34 C 0.1291(5) 0.2326(3) 0.3650(5)
H52 H 0.1514(25) 0.2411(13) 0.3171(21)
H53 H 0.0981(11) 0.1899(4) 0.3546(32)
H54 H 0.1847(16) 0.2336(15) 0.4263(12)
C35 C 0.0083(4) 0.2646(2) 0.4148(4)
H55 H 0.0544(4) 0.2598(2) 0.4810(4)
H56 H -0.0267(4) 0.2231(2) 0.3927(4)
C36 C -0.0631(4) 0.3188(2) 0.4031(3)
H57 H -0.1119(4) 0.3208(2) 0.3375(3)
H58 H -0.0979(4) 0.3095(2) 0.4417(3)
H59 H -0.0973(36) 0.7728(26) 0.1628(36)
H60 H -0.3872(32) 0.7190(22) 0.4155(29)
H61 H -0.4254(34) 0.4232(22) 0.0783(33)
H62 H -0.1027(40) 0.5331(27) 0.9001(41)
C17B* C 0.0660(3) 0.4484(2) 0.2833(3)
N5B* N 0.1102(3) 0.5092(2) 0.2964(3)
C18B* C 0.1280(4) 0.5250(3) 0.2195(4)
C19B* C 0.0952(4) 0.4747(3) 0.1581(4)
N6B* N 0.0579(3) 0.4282(2) 0.1965(3)
Li4B* Li 0.1984(6) 0.4851(4) 0.4319(5)
O1B* O 0.0595(2) 0.47325(13) 0.6036(2)
Li1B* Li 0.1451(6) 0.4513(4) 0.7280(5)
N1B* N 0.1029(3) 0.3693(2) 0.7579(3)
C1B* C 0.0452(4) 0.3353(2) 0.6787(3)
N2B* N 0.0392(3) 0.2734(2) 0.7089(3)
C3B* C 0.0921(4) 0.2685(3) 0.8057(4)
C2B* C 0.1299(3) 0.3281(2) 0.8344(3)
Li7B* Li -0.0433(6) 0.4357(4) 0.6312(5)
N3B* N 0.2736(3) 0.5108(2) 0.7456(2)
C9B* C 0.2168(4) 0.5433(2) 0.7792(3)
N4B* N 0.2818(3) 0.5734(2) 0.8600(3)
C11B* C 0.3768(4) 0.5597(3) 0.8754(4)
C10B* C 0.3728(3) 0.5211(2) 0.8054(3)
Li3B* Li 0.1918(6) 0.4829(4) 0.6069(5)
C25B* C 0.2193(3) 0.3765(2) 0.5597(3)
N7B* N 0.2476(3) 0.3950(2) 0.4916(3)
C26B* C 0.3245(4) 0.3554(2) 0.4973(4)
C27B* C 0.3437(4) 0.3118(3) 0.5666(4)
N8B* N 0.2784(3) 0.3243(2) 0.6039(3)
Li5B* Li 0.0742(6) 0.3841(4) 0.5681(5)
Li2B* Li 0.0497(5) 0.5431(3) 0.5203(5)
Li8B* Li 0.0608(6) 0.5544(4) 0.6708(5)
O3B* O 0.1678(2) 0.54502(14) 0.5028(2)
O2B* O 0.0151(2) 0.62045(13) 0.5705(2)
Li6B* Li -0.0939(6) 0.6247(4) 0.6043(6)
O4B* O -0.0598(3) 0.7183(2) 0.6394(2)
C34B* C -0.1291(5) 0.7674(3) 0.6350(5)
H52B* H -0.1514(25) 0.7589(13) 0.6829(21)
H53B* H -0.0981(11) 0.8101(4) 0.6454(32)
H54B* H -0.1847(16) 0.7664(15) 0.5737(12)
C35B* C -0.0083(4) 0.7354(2) 0.5852(4)
C33B* C 0.2299(4) 0.6003(2) 0.5268(4)
H49B* H 0.2509(19) 0.6107(10) 0.5925(7)
H50B* H 0.1945(8) 0.6373(5) 0.4887(16)
H51B* H 0.2869(12) 0.5910(6) 0.5158(22)
C36B* C 0.0631(4) 0.6812(2) 0.5969(3)
H55B* H -0.0544(4) 0.7402(2) 0.5190(4)
H56B* H 0.0267(4) 0.7769(2) 0.6073(4)
H57B* H 0.1119(4) 0.6792(2) 0.6625(3)
H58B* H 0.0979(4) 0.6905(2) 0.5583(3)
C28B* C 0.2732(4) 0.2875(3) 0.6811(4)
H37B* H 0.3391(4) 0.2792(15) 0.7291(12)
H38B* H 0.2399(24) 0.2461(8) 0.6577(6)
H39B* H 0.2370(23) 0.3127(8) 0.7077(17)
H60B* H 0.3872(32) 0.2810(22) 0.5845(29)
C29B* C 0.3774(4) 0.3653(3) 0.4370(4)
C30B* C 0.4314(6) 0.4285(4) 0.4621(6)
H40B* H 0.3848(7) 0.4645(4) 0.4431(40)
H41B* H 0.4735(37) 0.4321(15) 0.4303(37)
H42B* H 0.4712(36) 0.4303(14) 0.5294(9)
C31B* C 0.4529(6) 0.3096(5) 0.4551(6)
H43B* H 0.4779(41) 0.3113(23) 0.4081(31)
H44B* H 0.4214(14) 0.2677(5) 0.4517(49)
H45B* H 0.5069(26) 0.315(2) 0.5168(22)
C32B* C 0.3083(6) 0.3645(5) 0.3337(5)
H46B* H 0.3431(13) 0.3791(28) 0.2980(5)
H47B* H 0.2534(24) 0.3936(22) 0.3218(8)
H48B* H 0.2841(34) 0.3204(7) 0.3149(10)
C13B* C 0.4553(4) 0.4918(3) 0.7903(3)
C14B* C 0.5530(4) 0.5184(4) 0.8592(5)
H16B* H 0.6053(5) 0.4969(17) 0.8497(23)
H17B* H 0.5554(14) 0.5652(6) 0.8498(22)
H18B* H 0.5613(16) 0.5101(21) 0.9225(5)
C15B* C 0.4414(5) 0.5066(5) 0.6909(4)
H19B* H 0.4904(27) 0.4831(22) 0.6785(14)
H20B* H 0.3763(16) 0.4929(25) 0.6465(5)
H21B* H 0.4487(39) 0.5533(6) 0.6843(12)
C16B* C 0.4544(5) 0.4187(3) 0.8019(6)
H22B* H 0.5084(24) 0.3993(4) 0.7931(37)
H23B* H 0.4614(38) 0.4085(3) 0.8644(13)
H24B* H 0.3927(17) 0.4010(4) 0.7558(23)
H61B* H 0.4254(34) 0.5768(22) 0.9217(33)
C12B* C 0.2536(5) 0.6105(3) 0.9229(4)
H13B* H 0.2853(26) 0.5919(14) 0.9854(8)
H14B* H 0.2738(29) 0.6557(6) 0.9246(24)
H15B* H 0.1828(6) 0.6085(19) 0.9007(18)
C5B* C 0.1967(4) 0.3524(3) 0.9322(3)
C6B* C 0.1578(5) 0.4170(3) 0.9509(4)
H4B* H 0.2010(19) 0.4325(12) 1.0132(13)
H5B* H 0.1554(32) 0.4492(7) 0.9049(20)
H6B* H 0.0923(14) 0.4105(6) 0.9464(31)
C7B* C 0.2992(4) 0.3647(3) 0.9380(4)
H7B* H 0.3425(9) 0.3801(19) 1.0004(9)
H8B* H 0.3248(13) 0.3243(5) 0.9252(28)
H9B* H 0.2951(6) 0.3976(15) 0.8923(20)
C8B* C 0.2008(5) 0.3011(4) 1.0047(4)
H10B* H 0.2430(29) 0.3169(11) 1.0672(4)
H11B* H 0.1352(7) 0.2938(18) 0.9995(23)
H12B* H 0.2269(33) 0.2604(8) 0.9934(21)
H59B* H 0.0973(36) 0.2272(26) 0.8372(36)
C4B* C -0.0145(5) 0.2199(3) 0.6499(4)
H1B* H 0.0310(6) 0.186(1) 0.6511(25)
H2B* H -0.0597(24) 0.2021(14) 0.6727(19)
H3B* H -0.0511(26) 0.2355(5) 0.5862(8)
C20B* C 0.0205(5) 0.3640(3) 0.1552(4)
H25B* H -0.0035(29) 0.3406(9) 0.1945(16)
H26B* H 0.0730(9) 0.3391(8) 0.1507(27)
H27B* H -0.0327(21) 0.3697(3) 0.0931(12)
H62B* H 0.1027(40) 0.4669(27) 0.0999(41)
C21B* C 0.1798(4) 0.5864(3) 0.2149(4)
C22B* C 0.1395(5) 0.6462(3) 0.2421(5)
H28B* H 0.1787(22) 0.6841(5) 0.2435(33)
H29B* H 0.1418(32) 0.6397(10) 0.3037(14)
H30B* H 0.0720(12) 0.6533(13) 0.1967(18)
C23B* C 0.2898(5) 0.5820(4) 0.2863(6)
H31B* H 0.2947(5) 0.5800(27) 0.3494(6)
H32B* H 0.3244(10) 0.6204(13) 0.2802(27)
H33B* H 0.3187(11) 0.5430(15) 0.2739(24)
C24B* C 0.1726(7) 0.5952(4) 0.1175(5)
H34B* H 0.2043(43) 0.6359(16) 0.1145(14)
H35B* H 0.1041(7) 0.5964(32) 0.0726(7)
H36B* H 0.2050(41) 0.5589(17) 0.1028(18)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.67
N 0.56
O 0.55
|
1100435.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-05 02:39:19 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177582 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100435.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_1100435
loop_
_publ_author_name
'Hill, Christof'
'Bosold, Ferdinand'
'Harms, Klaus'
'Lohrenz, John C. W.'
'Marsch, Michael'
'Schmieczek, Michael'
'Boche, Gernot'
_publ_section_title
;
Carbene Structure of Stable Acyl (Formyl) Anion Equivalents
;
_journal_coden_ASTM CHBRFW
_journal_issue 9
_journal_name_full 'Chemische Berichte/Recueil'
_journal_page_first 1201
_journal_page_last 1212
_journal_paper_doi 10.1002/cber.19971300907
_journal_volume 130
_journal_year 1997
_chemical_formula_sum 'C14 H20 Br2 N2 O2 S2 Zn2'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 108.504(9)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 9.485(1)
_cell_length_b 14.159(3)
_cell_length_c 8.078(1)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 1100435
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
Zn1 Zn 0.85843(5) 0.93844(3) 0.05767(7)
Br1 Br 0.63736(5) 0.85213(3) -0.07256(7)
S1 S 1.13355(12) 0.78568(8) 0.2068(2)
N1 N 0.8311(4) 1.0699(2) -0.0449(4)
O1 O 0.8408(3) 0.9583(2) 0.3056(4)
C1 C 1.0634(4) 0.8886(3) 0.0945(5)
C2 C 0.6963(5) 1.1194(3) -0.0946(6)
H1 H 0.6301(47) 1.0938(37) -0.0808(60)
C3 C 1.3040(5) 0.8018(4) 0.1814(7)
H2 H 1.3794(54) 0.7653(34) 0.2238(66)
C4 C 0.7243(7) 1.0125(4) 0.3397(8)
H3 H 0.63550 1.01380 0.23640
H4 H 0.75710 1.07760 0.37130
C5 C 0.6915(7) 0.9637(7) 0.4895(9)
H5 H 0.68060 1.01020 0.57440
H6 H 0.59920 0.92720 0.44680
C6 C 0.8195(7) 0.9000(4) 0.5715(8)
H7 H 0.78780 0.84280 0.61820
H8 H 0.89650 0.93200 0.66500
C7 C 0.8722(7) 0.8780(4) 0.4203(7)
H9 H 0.97930 0.86520 0.46120
H10 H 0.82090 0.82200 0.35860
C1B* C 0.9366(4) 1.1114(3) -0.0945(5)
Zn1B* Zn 1.14157(5) 1.06156(3) -0.05767(7)
Br1B* Br 1.36264(5) 1.14787(3) 0.07256(7)
N1B* N 1.1689(4) 0.9301(2) 0.0449(4)
C2B* C 1.3037(5) 0.8806(3) 0.0946(6)
H1B* H 1.3699(47) 0.9062(37) 0.0808(60)
O1B* O 1.1592(3) 1.0417(2) -0.3056(4)
C4B* C 1.2757(7) 0.9875(4) -0.3397(8)
H3B* H 1.36450 0.98620 -0.23640
H4B* H 1.24290 0.92240 -0.37130
C5B* C 1.3085(7) 1.0363(7) -0.4895(9)
H5B* H 1.31940 0.98980 -0.57440
H6B* H 1.40080 1.07280 -0.44680
C6B* C 1.1805(7) 1.1000(4) -0.5715(8)
H7B* H 1.21220 1.15720 -0.61820
H8B* H 1.10350 1.06800 -0.66500
C7B* C 1.1278(7) 1.1220(4) -0.4203(7)
H9B* H 1.02070 1.13480 -0.46120
H10B* H 1.17910 1.17800 -0.35860
S1B* S 0.86645(12) 1.21432(8) -0.2068(2)
C3B* C 0.6960(5) 1.1982(4) -0.1814(7)
H2B* H 0.6206(54) 1.2347(34) -0.2238(66)
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
Zn 1.45
|
1100436.cif | #------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100436.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_1100436
_chemical_formula_sum 'C57 H51 Cl10 N3 P3 V2'
_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 68.21(3)
_cell_angle_beta 78.26(3)
_cell_angle_gamma 71.70(3)
_cell_formula_units_Z 2
_cell_length_a 13.665(3)
_cell_length_b 13.838(3)
_cell_length_c 18.545(4)
_cod_database_code 1100436
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
V1 V 0.31078(10) 0.24918(10) 0.19773(7)
V2 V 0.2954(1) 0.04704(10) 0.26871(7)
Cl1 Cl 0.28296(16) 0.35783(16) 0.07535(11)
Cl2 Cl 0.25845(18) 0.03523(17) 0.39753(12)
Cl3 Cl 0.21360(16) -0.00862(16) 0.20046(12)
Cl4 Cl 0.40800(16) -0.13170(15) 0.31116(12)
N1 N 0.1927(5) 0.1981(5) 0.2364(3)
P1 P 0.07044(15) 0.24874(16) 0.23113(11)
N2 N 0.4044(5) 0.1102(5) 0.2067(4)
P2 P 0.52867(15) 0.07160(15) 0.18779(11)
N3 N 0.3404(5) 0.3117(5) 0.2524(4)
P3 P 0.35141(16) 0.37656(17) 0.30435(12)
C1 C 0.0198(4) 0.3646(3) 0.2649(3)
C2 C 0.0724(3) 0.4446(4) 0.2360(3)
H1 H 0.13170 0.43720 0.20140
C3 C 0.0364(5) 0.5356(4) 0.2590(4)
H2 H 0.07170 0.58910 0.23970
C4 C -0.0522(5) 0.5466(4) 0.3108(4)
H3 H -0.07630 0.60740 0.32620
C5 C -0.1049(4) 0.4666(5) 0.3396(3)
H4 H -0.16420 0.47400 0.37430
C6 C -0.0689(4) 0.3756(4) 0.3166(3)
H5 H -0.10410 0.32210 0.33590
C7 C -0.0027(4) 0.1526(4) 0.2891(3)
C8 C -0.0065(4) 0.1177(5) 0.3700(3)
H6 H 0.03000 0.14230 0.39370
C9 C -0.0650(5) 0.0462(5) 0.4154(2)
H7 H -0.06750 0.02290 0.46950
C10 C -0.1196(5) 0.0095(5) 0.3800(3)
H8 H -0.15870 -0.03840 0.41040
C11 C -0.1157(5) 0.0443(5) 0.2991(3)
H9 H -0.15230 0.01970 0.27540
C12 C -0.0573(4) 0.1159(5) 0.2536(2)
H10 H -0.05470 0.13920 0.19950
C13 C 0.0332(4) 0.2990(4) 0.1332(2)
C14 C -0.0546(4) 0.3839(4) 0.1127(3)
H11 H -0.09210 0.41750 0.14870
C15 C -0.0861(4) 0.4188(4) 0.0385(3)
H12 H -0.14480 0.47560 0.02480
C16 C -0.0300(5) 0.3687(5) -0.0153(3)
H13 H -0.05110 0.39200 -0.06490
C17 C 0.0578(5) 0.2837(5) 0.0052(3)
H14 H 0.09540 0.25020 -0.03080
C18 C 0.0893(4) 0.2489(4) 0.0794(3)
H15 H 0.14800 0.19200 0.09310
C19 C 0.5919(4) -0.0041(4) 0.2745(3)
C20 C 0.6724(4) -0.0966(5) 0.2789(3)
H16 H 0.69490 -0.11980 0.23570
C21 C 0.7192(4) -0.1547(4) 0.3477(4)
H17 H 0.77300 -0.21660 0.35060
C22 C 0.6855(5) -0.1202(5) 0.4122(3)
H18 H 0.71680 -0.15900 0.45820
C23 C 0.6050(5) -0.0276(6) 0.4078(3)
H19 H 0.58250 -0.00450 0.45100
C24 C 0.5582(4) 0.0305(4) 0.3390(3)
H20 H 0.50430 0.09240 0.33610
C25 C 0.5806(4) 0.1865(3) 0.1390(3)
C26 C 0.5413(4) 0.2595(4) 0.0698(3)
H21 H 0.48990 0.24790 0.05030
C27 C 0.5786(5) 0.3498(4) 0.0298(3)
H22 H 0.55230 0.39870 -0.01650
C28 C 0.6553(5) 0.3672(4) 0.0589(3)
H23 H 0.68030 0.42760 0.03210
C29 C 0.6947(5) 0.2942(5) 0.1280(4)
H24 H 0.74600 0.30580 0.14750
C30 C 0.6573(4) 0.2039(4) 0.1681(3)
H25 H 0.68370 0.15500 0.21430
C31 C 0.5677(4) -0.0054(4) 0.1220(3)
C32 C 0.5073(3) -0.0678(4) 0.1189(3)
H26 H 0.44500 -0.06910 0.15040
C33 C 0.5400(4) -0.1280(4) 0.0688(3)
H27 H 0.49960 -0.16970 0.06670
C34 C 0.6331(5) -0.1260(5) 0.0217(3)
H28 H 0.65490 -0.16630 -0.01180
C35 C 0.6935(4) -0.0637(5) 0.0249(3)
H29 H 0.75580 -0.06230 -0.00660
C36 C 0.6608(4) -0.0034(4) 0.0750(3)
H30 H 0.70130 0.03830 0.07710
C37 C 0.2481(4) 0.3761(4) 0.3819(3)
C38 C 0.1908(4) 0.3013(4) 0.4011(3)
H31 H 0.20520 0.25400 0.37320
C39 C 0.1121(4) 0.2973(4) 0.4620(3)
H32 H 0.07380 0.24730 0.47480
C40 C 0.0906(4) 0.3681(5) 0.5037(3)
H33 H 0.03790 0.36540 0.54440
C41 C 0.1479(5) 0.4429(5) 0.4845(3)
H34 H 0.13350 0.49020 0.51240
C42 C 0.2266(4) 0.4469(4) 0.4236(3)
H35 H 0.26500 0.49690 0.41080
C43 C 0.4706(4) 0.3215(5) 0.3492(3)
C44 C 0.4725(4) 0.2619(6) 0.4282(3)
H36 H 0.41110 0.25290 0.45910
C45 C 0.5663(6) 0.2157(6) 0.4609(3)
H37 H 0.56760 0.17580 0.51380
C46 C 0.6580(4) 0.2291(7) 0.4147(5)
H38 H 0.72070 0.19820 0.43660
C47 C 0.6560(4) 0.2887(7) 0.3357(5)
H39 H 0.71740 0.29770 0.30480
C48 C 0.5623(5) 0.3349(6) 0.3029(3)
H40 H 0.56100 0.37480 0.25010
C49 C 0.3438(5) 0.5156(3) 0.2451(3)
C50 C 0.2949(5) 0.5590(4) 0.1769(3)
H41 H 0.27340 0.51480 0.15940
C51 C 0.2782(5) 0.6685(4) 0.1350(3)
H42 H 0.24550 0.69750 0.08940
C52 C 0.3103(6) 0.7345(3) 0.1612(4)
H43 H 0.29910 0.80780 0.13310
C53 C 0.3592(6) 0.6911(5) 0.2293(4)
H44 H 0.38070 0.73530 0.24680
C54 C 0.3760(5) 0.5816(5) 0.2713(3)
H45 H 0.40870 0.55260 0.31690
C55 C 0.0175(12) -0.0709(12) 0.1269(8)
Cl5 Cl 0.1584(3) -0.2665(3) 0.47284(17)
Cl6 Cl 0.0916(2) -0.2424(3) 0.32821(16)
C56 C 0.1578(9) -0.1925(9) 0.3736(6)
Cl7 Cl -0.0538(3) -0.1642(3) 0.1578(2)
Cl8 Cl -0.0764(4) 0.0583(4) 0.0831(3)
Cl9? Cl 0.1095(11) -0.1113(14) 0.0384(10)
C57 C -0.3483(17) -0.3884(18) 0.2033(13)
Cl10 Cl -0.3608(6) -0.4280(5) 0.1398(4)
Cl11 Cl -0.2463(6) -0.3371(6) 0.1905(4)
Cl12? Cl -0.39990 0.54430 0.43230
C58? C -0.39990 0.54430 0.43230
Cl13? Cl -0.35720 -0.33650 0.26630
C59? C -0.38180 -0.39650 0.34150
Cl14? Cl -0.38180 -0.39650 0.34150
Cl15? Cl 0.41360 0.58430 0.47230
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
P 1.05
V 1.33
|
1100437.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-03 01:17:09 +0200 (Thu, 03 Mar 2016) $
#$Revision: 177128 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100437.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_1100437
loop_
_publ_author_name
'Miekisch, Thomas'
'Harms, Klaus'
'Wocadlo, Sigrid'
'Massa, Werner'
'Neum\"uller, Bernhard'
'Frommen, Christoph'
'Dehnicke, Kurt'
_publ_section_title
;
Die Kristallstruckturen der Phosphaniminato-Komplexe.
[Ti~3~^IV^Cl~8~(NPMe~3~)~3~]Cl und [V~2~^III/IV^Cl~4~(NPPh~3~)~3~] /
Crystal Structures of the Phosphoraneiminato Complexes
[Ti~3~^IV^Cl~8~(NPMe~3~)~3~]Cl and [V~2~^III/IV^Cl~4~(NPPh~3~)~3~]
;
_journal_coden_ASTM ZNBSEN
_journal_issue 12
_journal_name_full
;
Zeitschrift f\"ur Naturforschung, B: A Journal of Chemical Sciences
;
_journal_page_first 1484
_journal_page_last 1490
_journal_paper_doi 10.1515/znb-1997-1208
_journal_volume 52
_journal_year 1997
_chemical_formula_sum 'C57 H51 Cl10 N3 P3 V2'
_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 68.21(3)
_cell_angle_beta 78.26(3)
_cell_angle_gamma 71.70(3)
_cell_formula_units_Z 2
_cell_length_a 13.665(3)
_cell_length_b 13.838(3)
_cell_length_c 18.545(4)
_cod_database_code 1100437
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
V1 V 0.31078(6) 0.24917(6) 0.19771(5)
V2 V 0.29548(6) 0.04707(6) 0.26868(5)
Cl1 Cl 0.28305(10) 0.35783(10) 0.07535(7)
Cl2 Cl 0.25836(11) 0.03517(11) 0.39754(7)
Cl3 Cl 0.21372(10) -0.00879(10) 0.20051(8)
Cl4 Cl 0.40804(10) -0.13167(9) 0.31126(8)
N1 N 0.1929(3) 0.1981(3) 0.2361(2)
P1 P 0.07035(9) 0.24886(10) 0.23107(7)
N2 N 0.4044(3) 0.1101(3) 0.2066(2)
P2 P 0.52876(9) 0.07142(10) 0.18781(7)
N3 N 0.3406(3) 0.3120(3) 0.2524(2)
P3 P 0.35124(10) 0.37653(10) 0.30439(8)
C1 C 0.0198(4) 0.3641(4) 0.2652(3)
C2 C 0.0717(4) 0.4452(4) 0.2360(3)
H1 H 0.13160 0.43850 0.19990
C3 C 0.0360(5) 0.5358(4) 0.2594(3)
H2 H 0.07230 0.59020 0.24020
C4 C -0.0515(4) 0.5462(4) 0.3103(3)
H3 H -0.07630 0.60830 0.32600
C5 C -0.1041(4) 0.4663(4) 0.3389(3)
H4 H -0.16470 0.47350 0.37440
C6 C -0.0682(4) 0.3768(5) 0.3157(3)
H5 H -0.10490 0.32270 0.33500
C7 C -0.0028(3) 0.1523(4) 0.2884(3)
C8 C -0.0064(4) 0.1178(5) 0.3696(3)
H6 H 0.03140 0.14270 0.39360
C9 C -0.0661(4) 0.0459(5) 0.4157(4)
H7 H -0.07040 0.02250 0.47110
C10 C -0.1181(5) 0.0107(5) 0.3785(4)
H8 H -0.15800 -0.03850 0.40910
C11 C -0.1146(5) 0.0435(5) 0.3001(4)
H9 H -0.15120 0.01720 0.27620
C12 C -0.0570(4) 0.1160(4) 0.2542(3)
H10 H -0.05540 0.14030 0.19890
C13 C 0.0323(4) 0.2985(4) 0.1332(3)
C14 C -0.0540(4) 0.3837(4) 0.1123(3)
H11 H -0.09220 0.41860 0.14870
C15 C -0.0849(5) 0.4182(5) 0.0378(4)
H12 H -0.14440 0.47670 0.02360
C16 C -0.0306(5) 0.3689(5) -0.0149(4)
H13 H -0.05280 0.39310 -0.06550
C17 C 0.0564(5) 0.2841(5) 0.0046(3)
H14 H 0.09380 0.24920 -0.03200
C18 C 0.0888(5) 0.2499(5) 0.0795(3)
H15 H 0.14990 0.19320 0.09310
C19 C 0.5916(4) -0.0045(4) 0.2753(3)
C20 C 0.6726(5) -0.0970(5) 0.2796(4)
H16 H 0.69670 -0.12050 0.23550
C21 C 0.7177(5) -0.1542(5) 0.3491(5)
H17 H 0.77230 -0.21800 0.35280
C22 C 0.6849(5) -0.1199(6) 0.4116(4)
H18 H 0.71660 -0.15990 0.45870
C23 C 0.6058(5) -0.0276(6) 0.4074(4)
H19 H 0.58350 -0.00360 0.45130
C24 C 0.5591(4) 0.0299(5) 0.3392(3)
H20 H 0.50440 0.09340 0.33620
C25 C 0.5812(4) 0.1871(4) 0.1393(3)
C26 C 0.5418(4) 0.2600(4) 0.0697(3)
H21 H 0.48990 0.24780 0.04940
C27 C 0.5789(5) 0.3503(5) 0.0303(3)
H22 H 0.55250 0.40030 -0.01720
C28 C 0.6535(5) 0.3672(5) 0.0598(4)
H23 H 0.67760 0.43000 0.03340
C29 C 0.6937(5) 0.2943(5) 0.1270(4)
H24 H 0.74740 0.30550 0.14590
C30 C 0.6566(4) 0.2041(4) 0.1678(3)
H25 H 0.68360 0.15460 0.21520
C31 C 0.5672(4) -0.0054(4) 0.1220(3)
C32 C 0.5068(4) -0.0677(4) 0.1186(3)
H26 H 0.44290 -0.06910 0.15030
C33 C 0.5408(4) -0.1272(4) 0.0687(3)
H27 H 0.49950 -0.16970 0.06640
C34 C 0.6327(5) -0.1265(4) 0.0225(4)
H28 H 0.65560 -0.16920 -0.01080
C35 C 0.6915(4) -0.0631(5) 0.0247(4)
H29 H 0.75380 -0.05980 -0.00890
C36 C 0.6610(4) -0.0044(4) 0.0751(3)
H30 H 0.70360 0.03650 0.07790
C37 C 0.2481(4) 0.3761(4) 0.3824(3)
C38 C 0.1905(4) 0.3023(4) 0.4010(3)
H31 H 0.20480 0.25450 0.37210
C39 C 0.1118(4) 0.2981(5) 0.4620(3)
H32 H 0.07220 0.24730 0.47500
C40 C 0.0918(4) 0.3671(5) 0.5030(3)
H33 H 0.03840 0.36380 0.54490
C41 C 0.1482(5) 0.4417(5) 0.4843(4)
H34 H 0.13310 0.48960 0.51320
C42 C 0.2266(4) 0.4472(5) 0.4236(3)
H35 H 0.26510 0.49890 0.41040
C43 C 0.4704(4) 0.3218(4) 0.3491(3)
C44 C 0.4748(5) 0.2611(5) 0.4271(4)
H36 H 0.41240 0.25040 0.45860
C45 C 0.5664(6) 0.2158(6) 0.4603(4)
H37 H 0.56750 0.17490 0.51420
C46 C 0.6565(5) 0.2303(7) 0.4148(6)
H38 H 0.72020 0.20010 0.43770
C47 C 0.6562(5) 0.2877(7) 0.3368(5)
H39 H 0.71920 0.29610 0.30540
C48 C 0.5619(5) 0.3338(6) 0.3038(4)
H40 H 0.56100 0.37370 0.24970
C49 C 0.3440(4) 0.5152(4) 0.2459(3)
C50 C 0.2957(4) 0.5590(4) 0.1767(3)
H41 H 0.27440 0.51370 0.15850
C51 C 0.2785(5) 0.6698(5) 0.1342(4)
H42 H 0.24550 0.70010 0.08740
C52 C 0.3107(6) 0.7341(5) 0.1620(5)
H43 H 0.29840 0.80920 0.13420
C53 C 0.3595(6) 0.6916(6) 0.2281(5)
H44 H 0.38170 0.73720 0.24550
C54 C 0.3774(5) 0.5814(5) 0.2710(4)
H45 H 0.41210 0.55210 0.31700
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
P 1.05
V 1.33
|
1100438.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-03 01:17:09 +0200 (Thu, 03 Mar 2016) $
#$Revision: 177128 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100438.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_1100438
loop_
_publ_author_name
'Miekisch, Thomas'
'Harms, Klaus'
'Wocadlo, Sigrid'
'Massa, Werner'
'Neum\"uller, Bernhard'
'Frommen, Christoph'
'Dehnicke, Kurt'
_publ_section_title
;
Die Kristallstruckturen der Phosphaniminato-Komplexe.
[Ti~3~^IV^Cl~8~(NPMe~3~)~3~]Cl und [V~2~^III/IV^Cl~4~(NPPh~3~)~3~] /
Crystal Structures of the Phosphoraneiminato Complexes
[Ti~3~^IV^Cl~8~(NPMe~3~)~3~]Cl and [V~2~^III/IV^Cl~4~(NPPh~3~)~3~]
;
_journal_coden_ASTM ZNBSEN
_journal_issue 12
_journal_name_full
;
Zeitschrift f\"ur Naturforschung, B: A Journal of Chemical Sciences
;
_journal_page_first 1484
_journal_page_last 1490
_journal_paper_doi 10.1515/znb-1997-1208
_journal_volume 52
_journal_year 1997
_chemical_formula_sum 'C17 H49 Cl13 N3 O2 P5 Ti3'
_space_group_IT_number 63
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 63
_symmetry_space_group_name_Hall '-C 2c 2'
_symmetry_space_group_name_H-M 'C m c m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 14.217(2)
_cell_length_b 16.970(2)
_cell_length_c 19.746(2)
_cod_database_code 1100438
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 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,1/2+z
8 1/2-x,1/2+y,z
9 -x,-y,-z
10 -1/2-x,-1/2-y,-z
11 -x,-y,-1/2+z
12 -x,y,-1/2-z
13 x,-y,-z
14 -1/2-x,-1/2-y,-1/2+z
15 -1/2-x,-1/2+y,-1/2-z
16 -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
Ti1 Ti 0.00000 0.18664(6) 0.31614(5)
Ti2 Ti 0.00000 0.02435(9) 0.25000
P1 P 0.00000 0.36756(12) 0.25000
P2 P 0.20403(13) 0.12380(9) 0.25000
Cl1 Cl 0.1182(1) 0.22955(7) 0.39160(6)
Cl2 Cl -0.1174(2) -0.07702(10) 0.25000
Cl3 Cl 0.00000 0.04412(10) 0.37379(9)
N1 N 0.00000 0.2718(4) 0.25000
N2 N 0.0897(4) 0.1253(3) 0.25000
C1 C 0.1164(12) 0.4007(8) 0.25000
H1 H 0.1486(12) 0.3810(8) 0.21080
H2 H 0.1165(12) 0.4573(8) 0.25000
C2 C -0.0543(12) 0.4082(6) 0.3217(7)
H3 H 0.1187(12) 0.3915(6) 0.1752(7)
H4 H -0.0204(12) 0.3901(6) 0.3608(7)
H5 H -0.0518(12) 0.4647(6) 0.3197(7)
C3 C 0.2505(4) 0.0748(3) 0.3231(3)
H6 H 0.3177(4) 0.0800(3) 0.3237(3)
H7 H 0.2339(4) 0.0200(3) 0.3216(3)
H8 H 0.2245(4) 0.0983(3) 0.3632(3)
C4 C 0.2567(5) 0.2202(4) 0.25000
H9 H 0.2398(5) 0.2474(4) 0.29090
H10 H 0.3239(5) 0.2152(4) 0.25000
P3 P 0.00000 0.23418(11) 0.58741(9)
O1 O -0.0284(9) 0.2343(5) 0.6649(4)
C5 C -0.0357(13) 0.3185(5) 0.5421(6)
H11 H -0.1031(13) 0.3214(5) 0.5418(6)
H12 H -0.0105(13) 0.3648(5) 0.5633(6)
H13 H -0.0130(13) 0.3152(5) 0.4964(6)
C6 C -0.0318(12) 0.1470(4) 0.5446(6)
H14 H -0.0990(12) 0.1410(4) 0.5448(6)
H15 H -0.0097(12) 0.1500(4) 0.4988(6)
H16 H 0.0000(12) 0.1026(4) 0.5668(6)
C7 C 0.1255(4) 0.2354(15) 0.5836(11)
H17 H 0.1512(4) 0.1910(15) 0.6074(11)
H18 H 0.1450(4) 0.2336(15) 0.5371(11)
H19 H 0.1476(4) 0.2833(15) 0.6040(11)
Cl4 Cl 0.2779(3) -0.0745(2) 0.46581(15)
Cl5 Cl 0.00000 0.39327(13) 0.75000
C8 C 0.2125(8) 0.00000 0.50000
H20 H 0.1727(8) -0.02150 0.53470
Ti1B Ti 0.00000 0.18664(6) 0.18386(5)
Cl1D Cl -0.1182(1) 0.22955(7) 0.39160(6)
Cl2D Cl 0.1174(2) -0.07702(10) 0.25000
Cl3B Cl 0.00000 0.04412(10) 0.12621(9)
Cl1B Cl 0.1182(1) 0.22955(7) 0.10840(6)
Cl1K* Cl -0.1182(1) 0.22955(7) 0.10840(6)
N2K* N -0.0897(4) 0.1253(3) 0.25000
C3B C 0.2505(4) 0.0748(3) 0.1769(3)
H6B H 0.3177(4) 0.0800(3) 0.1763(3)
H7B H 0.2339(4) 0.0200(3) 0.1784(3)
H8B H 0.2245(4) 0.0983(3) 0.1368(3)
H9B H 0.2398(5) 0.2474(4) 0.20910
P2K* P -0.20403(13) 0.12380(9) 0.25000
C3K* C -0.2505(4) 0.0748(3) 0.1769(3)
H6K* H -0.3177(4) 0.0800(3) 0.1763(3)
H7K* H -0.2339(4) 0.0200(3) 0.1784(3)
H8K* H -0.2245(4) 0.0983(3) 0.1368(3)
C3D C -0.2505(4) 0.0748(3) 0.3231(3)
H6D H -0.3177(4) 0.0800(3) 0.3237(3)
H7D H -0.2339(4) 0.0200(3) 0.3216(3)
H8D H -0.2245(4) 0.0983(3) 0.3632(3)
C4K* C -0.2567(5) 0.2202(4) 0.25000
H9K* H -0.2398(5) 0.2474(4) 0.20910
H9D H -0.2398(5) 0.2474(4) 0.29090
H10K* H -0.3239(5) 0.2152(4) 0.25000
C2K* C 0.0543(12) 0.4082(6) 0.1783(7)
C1D C -0.1164(12) 0.4007(8) 0.25000
H1D H -0.1486(12) 0.3810(8) 0.21080
H3D H -0.1187(12) 0.3915(6) 0.1752(7)
C2B C -0.0543(12) 0.4082(6) 0.1783(7)
H1K* H -0.1486(12) 0.3810(8) 0.28920
H3K* H -0.1187(12) 0.3915(6) 0.3248(7)
C2D C 0.0543(12) 0.4082(6) 0.3217(7)
H1B H 0.1486(12) 0.3810(8) 0.28920
H3B H 0.1187(12) 0.3915(6) 0.3248(7)
H4D H 0.0204(12) 0.3901(6) 0.3608(7)
H5D H 0.0518(12) 0.4647(6) 0.3197(7)
H2D H -0.1165(12) 0.4573(8) 0.25000
H4B H -0.0204(12) 0.3901(6) 0.1392(7)
H4K* H 0.0204(12) 0.3901(6) 0.1392(7)
H5K* H 0.0518(12) 0.4647(6) 0.1803(7)
H5B H -0.0518(12) 0.4647(6) 0.1803(7)
O1D O 0.0284(9) 0.2343(5) 0.6649(4)
C5D C 0.0357(13) 0.3185(5) 0.5421(6)
C6D C 0.0318(12) 0.1470(4) 0.5446(6)
C7D C -0.1255(4) 0.2354(15) 0.5836(11)
H17D H -0.1512(4) 0.1910(15) 0.6074(11)
H18D H -0.1450(4) 0.2336(15) 0.5371(11)
H19D H -0.1476(4) 0.2833(15) 0.6040(11)
H14D H 0.0990(12) 0.1410(4) 0.5448(6)
H15D H 0.0097(12) 0.1500(4) 0.4988(6)
H11D H 0.1031(13) 0.3214(5) 0.5418(6)
H12D H 0.0105(13) 0.3648(5) 0.5633(6)
H13D H 0.0130(13) 0.3152(5) 0.4964(6)
Cl4L* Cl 0.2779(3) 0.0745(2) 0.53419(15)
H20L* H 0.1727(8) 0.02150 0.46530
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
P 1.05
Ti 1.47
|
1100439.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-07 00:36:09 +0200 (Mon, 07 Mar 2016) $
#$Revision: 177969 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100439.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_1100439
loop_
_publ_author_name
'Reichardt, Christian'
'Blum, Andreas'
'Harms, Klaus'
'Sch\"afer, Gerhard'
_publ_section_title
;
Pyridinium N-Phenolate Betaine Dyes and Their Application to the
Characterization of the Polarity of Solvents, XXII. Syntheses and
UV/Vis Spectroscopic Properties of Solvatochromic, Halochromic,
and Chiro-Solvatochromic Pyridinium N-Phenolate Betaine Dyes with
Four Stereogenic Centers
;
_journal_coden_ASTM LIARFV
_journal_issue 4
_journal_name_full 'Liebigs Annalen/Recueil'
_journal_page_first 707
_journal_page_last 720
_journal_paper_doi 10.1002/jlac.199719970411
_journal_volume 1997
_journal_year 1997
_chemical_formula_sum 'C40 H42 O7'
_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 94.14(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 8.967(2)
_cell_length_b 12.842(1)
_cell_length_c 15.100(3)
_cod_original_sg_symbol_H-M 'P 21'
_cod_database_code 1100439
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 0.96384(14) 0.73369(11) 0.8620(1)
O2 O 0.8302(2) 0.84453(11) 0.70727(10)
O3 O 0.97402(14) 0.89922(11) 0.55497(9)
O4 O 1.24839(14) 0.93336(10) 0.49973(9)
O5 O 1.22876(13) 0.66278(11) 0.80863(9)
O6 O 1.2814(2) 0.88075(12) 0.68220(12)
H1 H 1.2313(32) 0.9056(23) 0.6352(20)
C1 C 0.8108(2) 0.7326(2) 0.8316(2)
H2 H 0.7459(27) 0.7198(19) 0.8800(17)
H3 H 0.7925(27) 0.6793(21) 0.7862(18)
C2 C 0.7735(3) 0.8379(2) 0.7921(2)
H4 H 0.8209(23) 0.8932(18) 0.8291(15)
H5 H 0.6705(30) 0.8473(19) 0.7874(15)
C3 C 0.8238(3) 0.9468(2) 0.6723(2)
H6 H 0.9004(26) 0.9894(19) 0.7018(15)
H7 H 0.7213(30) 0.9763(20) 0.6808(17)
C4 C 0.8346(3) 0.9423(2) 0.5744(2)
H8 H 0.8175(26) 1.0096(21) 0.5440(17)
H9 H 0.7481(31) 0.9011(22) 0.5424(18)
C5 C 0.9947(2) 0.8979(2) 0.46145(13)
H10 H 0.9923(20) 0.9729(17) 0.4371(13)
C6 C 1.1528(2) 0.85849(15) 0.45279(13)
H11 H 1.1605(19) 0.7888(15) 0.4838(12)
C7 C 1.4018(2) 0.9020(2) 0.5127(2)
H12 H 1.4570(27) 0.9616(20) 0.5424(16)
H13 H 1.4465(27) 0.8921(19) 0.4592(17)
C8 C 1.4269(2) 0.8075(2) 0.57017(13)
C9 C 1.5145(2) 0.7269(2) 0.5436(2)
H14 H 1.5510(29) 0.7320(21) 0.490(2)
C10 C 1.5506(3) 0.6448(2) 0.5996(2)
H15 H 1.6247(30) 0.5933(23) 0.5787(18)
C11 C 1.4988(2) 0.6427(2) 0.6821(2)
H16 H 1.5273(23) 0.5942(18) 0.7243(15)
C12 C 1.4094(2) 0.7211(2) 0.71143(13)
C13 C 1.3625(2) 0.7215(2) 0.8045(2)
H17 H 1.4415(29) 0.6967(21) 0.8511(18)
H18 H 1.3462(41) 0.7975(34) 0.8284(25)
C14 C 1.1903(2) 0.6497(2) 0.89864(13)
H19 H 1.2176(19) 0.7128(16) 0.9326(13)
C15 C 1.0206(2) 0.6364(2) 0.89419(14)
H20 H 0.9951(21) 0.5819(17) 0.8498(15)
C16 C 1.3710(2) 0.80274(15) 0.65366(13)
C17 C 0.8790(2) 0.8309(2) 0.41040(13)
C18 C 0.8726(2) 0.7245(2) 0.4260(2)
H21 H 0.9382(26) 0.6944(19) 0.4685(16)
C19 C 0.7681(3) 0.6635(2) 0.3787(2)
H22 H 0.7730(36) 0.5932(29) 0.3943(23)
C20 C 0.6660(3) 0.7078(3) 0.3183(2)
H23 H 0.5912(39) 0.6653(29) 0.2851(24)
C21 C 0.6680(3) 0.8136(3) 0.3042(2)
H24 H 0.6045(30) 0.8457(23) 0.2590(19)
C22 C 0.7761(2) 0.8747(2) 0.3493(2)
H25 H 0.7789(28) 0.9495(24) 0.3395(18)
C23 C 1.1919(2) 0.8455(2) 0.35819(13)
C24 C 1.2018(2) 0.9310(2) 0.3029(2)
H26 H 1.1765(22) 0.9954(18) 0.3263(14)
C25 C 1.2402(3) 0.9187(2) 0.2165(2)
H27 H 1.2536(26) 0.9786(21) 0.1778(17)
C26 C 1.2670(3) 0.8214(2) 0.1838(2)
H28 H 1.2855(28) 0.8170(22) 0.1248(20)
C27 C 1.2566(3) 0.7362(2) 0.2378(2)
H29 H 1.2828(29) 0.6722(23) 0.2159(18)
C28 C 1.2204(3) 0.7486(2) 0.3245(2)
H30 H 1.2203(28) 0.6880(24) 0.3627(18)
C29 C 1.2796(2) 0.5613(2) 0.94192(13)
C30 C 1.2766(3) 0.4638(2) 0.9040(2)
H31 H 1.2203(27) 0.455(2) 0.8493(19)
C31 C 1.3651(3) 0.3846(3) 0.9408(2)
H32 H 1.3554(32) 0.3208(28) 0.913(2)
C32 C 1.4550(3) 0.4011(3) 1.0137(2)
H33 H 1.5239(44) 0.3423(35) 1.0387(25)
C33 C 1.4599(4) 0.4965(4) 1.0531(2)
H34 H 1.5078(45) 0.5099(32) 1.0996(28)
C34 C 1.3722(3) 0.5777(2) 1.0171(2)
H35 H 1.3839(33) 0.6477(27) 1.0418(21)
C35 C 0.9655(2) 0.6090(2) 0.98393(13)
C36 C 0.9377(2) 0.5068(2) 1.0065(2)
H36 H 0.9467(25) 0.4544(20) 0.9622(17)
C37 C 0.8934(3) 0.4820(2) 1.0901(2)
H37 H 0.8849(32) 0.4125(27) 1.1057(20)
C38 C 0.8736(3) 0.5584(2) 1.1510(2)
H38 H 0.8391(31) 0.5402(22) 1.2055(20)
C39 C 0.9015(3) 0.6595(3) 1.1301(2)
H39 H 0.8899(35) 0.7079(28) 1.1731(23)
C40 C 0.9469(3) 0.6848(2) 1.0465(2)
H40 H 0.9634(24) 0.7503(21) 1.0304(15)
O7 O 1.0166(2) 0.6611(2) 0.64573(15)
H41 H 1.0694(39) 0.6622(28) 0.6969(25)
H42 H 0.9849(67) 0.7257(54) 0.6550(41)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
|
1100440.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-07 00:03:57 +0200 (Mon, 07 Mar 2016) $
#$Revision: 177967 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100440.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_1100440
loop_
_publ_author_name
'Aurich, Hans G\"unter'
'Biesemeier, Frank'
'Geiger, Michael'
'Harms, Klaus'
_publ_section_title
;
Bicyclic and Tricyclic Compounds with \b-Amino Alcohol Groups as Chiral
Ligands in the Enantioselective Reaction of Diethylzinc with Aldehydes
;
_journal_coden_ASTM LIARFV
_journal_issue 2
_journal_name_full 'Liebigs Annalen/Recueil'
_journal_page_first 423
_journal_page_last 434
_journal_paper_doi 10.1002/jlac.199719970222
_journal_volume 1997
_journal_year 1997
_chemical_formula_sum 'C13 H24 Cl 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 105.39(3)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.462(1)
_cell_length_b 11.673(2)
_cell_length_c 8.775(2)
_cod_original_sg_symbol_H-M 'P 21'
_cod_original_formula_sum 'C13 H24 Cl1 N1 O3'
_cod_database_code 1100440
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
Cl1 Cl 0.80555(10) 0.63945(9) 0.98073(11)
C1 C 0.3370(4) 0.6736(2) 1.0455(3)
H1 H 0.43350 0.71870 1.01600
N1 N 0.1794(3) 0.64378(18) 0.9013(2)
H2 H 0.0812(44) 0.6472(31) 0.9348(35)
O1 O 0.1998(4) 0.52434(17) 0.8694(3)
C2 C 0.2683(6) 0.4746(3) 1.0223(4)
H3 H 0.32340 0.40020 1.01470
H4 H 0.16880 0.46530 1.07340
C3 C 0.4116(4) 0.5565(3) 1.1127(4)
H5 H 0.53500 0.54070 1.09820
C4 C 0.4160(6) 0.5671(4) 1.2850(4)
H6 H 0.39560 0.49310 1.32800
H7 H 0.53470 0.59710 1.34570
O2 O 0.2700(4) 0.6441(3) 1.2889(3)
C5 C 0.2700(5) 0.7326(3) 1.1751(3)
H8 H 0.14250 0.75990 1.13110
C6 C 0.1645(4) 0.7117(2) 0.7498(3)
C7 C -0.0023(4) 0.6608(3) 0.6257(3)
H9 H 0.03180 0.58630 0.59320
H10 H -0.10470 0.64990 0.67300
C8 C -0.0658(4) 0.7380(3) 0.4801(3)
H11 H 0.03100 0.74180 0.42520
H12 H -0.17610 0.70570 0.40830
C9 C -0.1083(5) 0.8574(3) 0.5279(4)
H13 H -0.21050 0.85420 0.57680
H14 H -0.14590 0.90550 0.43470
C10 C 0.0612(5) 0.9093(3) 0.6432(4)
H15 H 0.03070 0.98510 0.67410
H16 H 0.16090 0.91700 0.59210
C11 C 0.1260(4) 0.8341(2) 0.7900(3)
H17 H 0.23830 0.86660 0.85870
H18 H 0.03140 0.83390 0.84740
C12 C 0.3414(4) 0.6970(3) 0.6949(3)
H19 H 0.38800 0.61980 0.71970
H20 H 0.31030 0.70580 0.58090
O3 O 0.4849(3) 0.7760(2) 0.7646(3)
H21 H 0.5785(53) 0.7401(40) 0.8215(44)
C13 C 0.3923(7) 0.8324(4) 1.2463(5)
H22 H 0.35270 0.86260 1.33380
H23 H 0.38300 0.89100 1.16780
H24 H 0.51890 0.80710 1.28240
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
|
1100441.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-07 00:03:57 +0200 (Mon, 07 Mar 2016) $
#$Revision: 177967 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100441.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_1100441
loop_
_publ_author_name
'Aurich, Hans G\"unter'
'Biesemeier, Frank'
'Geiger, Michael'
'Harms, Klaus'
_publ_section_title
;
Bicyclic and Tricyclic Compounds with \b-Amino Alcohol Groups as Chiral
Ligands in the Enantioselective Reaction of Diethylzinc with Aldehydes
;
_journal_coden_ASTM LIARFV
_journal_issue 2
_journal_name_full 'Liebigs Annalen/Recueil'
_journal_page_first 423
_journal_page_last 434
_journal_paper_doi 10.1002/jlac.199719970222
_journal_volume 1997
_journal_year 1997
_chemical_formula_sum 'C15.32 H28.3 N O3.33'
_space_group_IT_number 169
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 169
_symmetry_space_group_name_Hall 'P 61'
_symmetry_space_group_name_H-M 'P 61'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 15.488(1)
_cell_length_b 15.488(1)
_cell_length_c 11.604(1)
_cod_original_formula_sum 'C15.32 H28.3 N1 O3.33'
_cod_database_code 1100441
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x-y,x,1/6+z
3 -y,x-y,1/3+z
4 -x,-y,1/2+z
5 -x+y,-x,2/3+z
6 y,-x+y,5/6+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.50129(14) 0.38804(14) -0.1572(2)
H1 H 0.53519(14) 0.40524(14) -0.2340(2)
N1 N 0.48239(12) 0.46843(12) -0.11389(14)
O1 O 0.37522(10) 0.43013(11) -0.13696(14)
C2 C 0.3318(2) 0.3283(2) -0.1063(2)
H2 H 0.2625(2) 0.2898(2) -0.1353(2)
H3 H 0.3311(2) 0.3206(2) -0.0216(2)
C3 C 0.3975(2) 0.29270(15) -0.1631(2)
C4 C 0.4094(2) 0.2191(2) -0.0866(2)
H4 H 0.3458(2) 0.1730(2) -0.0478(2)
H5 H 0.4312(2) 0.1795(2) -0.1325(2)
O2 O 0.48361(12) 0.27948(10) -0.00440(13)
C5 C 0.5588(2) 0.36259(14) -0.0683(2)
H6 H 0.5960(2) 0.42053(14) -0.0152(2)
C6 C 0.3646(2) 0.2566(2) -0.2866(2)
H7 H 0.3587(15) 0.3077(6) -0.3298(5)
H8 H 0.2999(7) 0.1948(8) -0.2852(2)
H9 H 0.4141(8) 0.2441(14) -0.3237(6)
C7 C 0.6316(2) 0.3372(2) -0.1251(2)
H10 H 0.6840(8) 0.3964(4) -0.1642(14)
H11 H 0.5961(3) 0.2838(10) -0.1815(12)
H12 H 0.6617(11) 0.3151(14) -0.0663(3)
C8 C 0.53694(15) 0.56638(14) -0.1745(2)
C9 C 0.64851(15) 0.6028(2) -0.1592(2)
H13 H 0.66133(15) 0.5941(2) -0.0776(2)
H14 H 0.66639(15) 0.5610(2) -0.2069(2)
C10 C 0.7149(2) 0.7119(2) -0.1930(2)
H15 H 0.7064(2) 0.7201(2) -0.2761(2)
H16 H 0.7856(2) 0.7319(2) -0.1795(2)
C11 C 0.6887(2) 0.7793(2) -0.1232(2)
H17 H 0.7025(2) 0.7756(2) -0.0406(2)
H18 H 0.7306(2) 0.8492(2) -0.1489(2)
C12 C 0.5798(2) 0.7476(2) -0.1388(2)
H19 H 0.5684(2) 0.7597(2) -0.2196(2)
H20 H 0.5632(2) 0.7888(2) -0.0885(2)
C13 C 0.5109(2) 0.6375(2) -0.1098(2)
H21 H 0.4415(2) 0.6192(2) -0.1287(2)
H22 H 0.5142(2) 0.6280(2) -0.0259(2)
C14 C 0.5077(2) 0.5624(2) -0.3017(2)
H23 H 0.4341(2) 0.5240(2) -0.3088(2)
H24 H 0.5308(2) 0.6309(2) -0.3298(2)
O3 O 0.54967(15) 0.51755(13) -0.37063(14)
H25 H 0.5312(26) 0.5152(26) -0.4396(37)
O4 O 1.0213(27) 0.9114(27) -0.2598(40)
C15 C 1.0684(57) 1.0075(62) -0.2787(79)
C16 C 0.9680(46) 0.9643(38) -0.2954(77)
C17 C 1.0825(47) 0.9802(48) -0.1765(70)
C18 C 1.0819(69) 1.0509(54) -0.376(11)
C19 C 1.0000(81) 0.9953(71) -0.210(13)
C20 C 1.0596(52) 1.0870(49) -0.2844(96)
C17E* C 0.9802(47) 0.8977(48) -0.34317(700)
C19E* C 0.9953(81) 0.9953(71) -0.37667(1300)
O4A* O 1.1099(27) 1.0213(27) -0.09313(400)
C16A* C 1.0037(46) 0.9680(38) -0.12873(770)
C20E* C 1.0870(52) 1.0274(49) -0.45107(960)
C15A* C 1.0609(57) 1.0684(62) -0.11203(790)
C18A* C 1.0310(69) 1.0819(54) -0.20933(1100)
C20A* C 0.9726(52) 1.0596(49) -0.11773(960)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.65
H 0.23
N 0.68
O 0.68
|
1100442.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-07 00:03:57 +0200 (Mon, 07 Mar 2016) $
#$Revision: 177967 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100442.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_1100442
loop_
_publ_author_name
'Aurich, Hans G\"unter'
'Biesemeier, Frank'
'Geiger, Michael'
'Harms, Klaus'
_publ_section_title
;
Bicyclic and Tricyclic Compounds with \b-Amino Alcohol Groups as Chiral
Ligands in the Enantioselective Reaction of Diethylzinc with Aldehydes
;
_journal_coden_ASTM LIARFV
_journal_issue 2
_journal_name_full 'Liebigs Annalen/Recueil'
_journal_page_first 423
_journal_page_last 434
_journal_paper_doi 10.1002/jlac.199719970222
_journal_volume 1997
_journal_year 1997
_chemical_formula_sum 'C12 H21 N O3'
_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 5.291(1)
_cell_length_b 13.453(1)
_cell_length_c 16.941(1)
_cod_original_formula_sum 'C12 H21 N1 O3'
_cod_database_code 1100442
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-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 0.9513(3) 0.94512(14) 0.16397(10)
H1 H 1.0856(3) 0.99004(14) 0.18357(10)
N1 N 0.9253(3) 0.95287(11) 0.07768(8)
O1 O 0.8733(3) 0.84935(10) 0.05568(8)
C2 C 1.0321(5) 0.78810(15) 0.10474(13)
H2 H 1.2073(5) 0.78869(15) 0.08594(13)
H3 H 0.9710(5) 0.71934(15) 0.10595(13)
C3 C 1.0110(4) 0.83594(14) 0.18496(12)
H4 H 1.1690(4) 0.82957(14) 0.21585(12)
C4 C 0.7781(5) 0.8050(2) 0.23271(13)
H5 H 0.6519(5) 0.7739(2) 0.19834(13)
H6 H 0.8251(5) 0.7576(2) 0.27412(13)
O2 O 0.6806(3) 0.89374(11) 0.26645(8)
C5 C 0.6992(4) 0.9667(2) 0.20499(11)
H7 H 0.5601(4) 0.9560(2) 0.16683(11)
C6 C 0.6753(5) 1.0695(2) 0.23935(13)
H8 H 0.5108(5) 1.0766(2) 0.26401(13)
H9 H 0.6931(5) 1.1184(2) 0.19767(13)
H10 H 0.8065(5) 1.0796(2) 0.27853(13)
C7 C 1.1536(3) 0.98886(13) 0.03543(10)
H11 H 1.3031(3) 0.94947(13) 0.05147(10)
C8 C 1.1906(4) 1.09787(14) 0.05800(11)
H12 H 1.0361(4) 1.13496(14) 0.04573(11)
H13 H 1.2197(4) 1.10257(14) 0.11501(11)
C9 C 1.4122(4) 1.1449(2) 0.01457(12)
H14 H 1.4237(4) 1.2153(2) 0.02887(12)
H15 H 1.5693(4) 1.1124(2) 0.03112(12)
C10 C 1.3844(5) 1.1357(2) -0.07412(12)
H16 H 1.5380(5) 1.1602(2) -0.09997(12)
H17 H 1.2421(5) 1.1765(2) -0.09199(12)
C11 C 1.3396(4) 1.02784(15) -0.09703(11)
H18 H 1.3095(4) 1.02400(15) -0.15403(11)
H19 H 1.4918(4) 0.98910(15) -0.08524(11)
C12 C 1.1173(4) 0.98263(13) -0.05404(10)
H20 H 0.9623(4) 1.01956(13) -0.06857(10)
O3 O 1.0962(3) 0.88291(11) -0.08236(8)
H21 H 0.9912(53) 0.8532(19) -0.0469(16)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
|
1100443.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-07 00:28:30 +0200 (Mon, 07 Mar 2016) $
#$Revision: 177968 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100443.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_1100443
loop_
_publ_author_name
'Aurich, Hans G\"unter'
'Biesemeier, Frank'
'Harms, Klaus'
_publ_section_title
;
An Intramolecular 1,3-Dipolar Cycloaddition Involving One Alkyne
and Two Nitrone Groups
;
_journal_coden_ASTM LIARFV
_journal_issue 3
_journal_name_full 'Liebigs Annalen/Recueil'
_journal_page_first 469
_journal_page_last 471
_journal_paper_doi 10.1002/jlac.199719970306
_journal_volume 1997
_journal_year 1997
_chemical_formula_sum 'C12 H20 N2 O4'
_space_group_IT_number 18
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 18
_symmetry_space_group_name_Hall 'P 2 2ab'
_symmetry_space_group_name_H-M 'P 21 21 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 14.488(1)
_cell_length_b 16.101(1)
_cell_length_c 5.608(1)
_cod_database_code 1100443
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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.54233(16) 0.52945(14) 1.1010(4)
O1 O 0.60393(12) 0.49046(10) 0.9364(3)
N1 N 0.59738(14) 0.40291(12) 1.0145(4)
C2 C 0.6471(2) 0.35528(17) 0.8343(6)
H1 H 0.71150 0.37170 0.83380
H2 H 0.62030 0.36600 0.67860
H3 H 0.64240 0.29650 0.87040
C3 C 0.50379(16) 0.61127(14) 1.0079(4)
H4 H 0.52650 0.62510 0.84620
C4 C 0.53215(18) 0.67545(15) 1.1945(5)
H5 H 0.48000 0.71390 1.22220
C5 C 0.61611(19) 0.72510(16) 1.1227(6)
H6 H 0.63280 0.76270 1.25070
H7 H 0.60240 0.75680 0.97990
H8 H 0.66710 0.68770 1.09110
O2 O 0.54822(13) 0.62797(11) 1.4081(3)
C6 C 0.5882(2) 0.55082(15) 1.3378(5)
H9 H 0.57580 0.50770 1.45690
H10 H 0.65520 0.55640 1.31810
C7 C 0.47882(15) 0.95618(14) 0.3763(4)
O3 O 0.53638(11) 0.91020(11) 0.5353(3)
N2 N 0.62942(13) 0.93944(12) 0.4657(4)
C8 C 0.68968(18) 0.90718(17) 0.6533(5)
H11 H 0.69110 0.84700 0.64520
H12 H 0.66630 0.92430 0.80780
H13 H 0.75160 0.92880 0.63140
C9 C 0.38135(15) 0.96940(14) 0.4764(4)
H14 H 0.37500 0.94770 0.64080
C10 C 0.31835(17) 0.92471(16) 0.3014(5)
H15 H 0.25980 0.95580 0.28390
C11 C 0.2985(2) 0.83647(17) 0.3801(6)
H16 H 0.26980 0.80620 0.25010
H17 H 0.25720 0.83730 0.51620
H18 H 0.35590 0.80940 0.42420
O4 O 0.36872(12) 0.92624(12) 0.0797(3)
C12 C 0.46373(17) 0.91205(15) 0.1371(5)
H19 H 0.50410 0.93540 0.01390
H20 H 0.47630 0.85250 0.15170
C1A* C 0.45767(16) 0.47055(14) 1.1010(4)
O1A* O 0.39607(12) 0.50954(10) 0.9364(3)
N1A* N 0.40262(14) 0.59709(12) 1.0145(4)
C2A* C 0.3529(2) 0.64472(17) 0.8343(6)
H1A* H 0.28850 0.62830 0.83380
H2A* H 0.37970 0.63400 0.67860
H3A* H 0.35760 0.70350 0.87040
C3A* C 0.49621(16) 0.38873(14) 1.0079(4)
C6A* C 0.4118(2) 0.44918(15) 1.3378(5)
O2A* O 0.45178(13) 0.37203(11) 1.4081(3)
C4A* C 0.46785(18) 0.32455(15) 1.1945(5)
H4A* H 0.47350 0.37490 0.84620
H5A* H 0.52000 0.28610 1.22220
C5A* C 0.38389(19) 0.27490(16) 1.1227(6)
H6A* H 0.36720 0.23730 1.25070
H7A* H 0.39760 0.24320 0.97990
H8A* H 0.33290 0.31230 1.09110
H9A* H 0.42420 0.49230 1.45690
H10A* H 0.34480 0.44360 1.31810
C7A* C 0.52118(15) 1.04382(14) 0.3763(4)
O3A* O 0.46362(11) 1.08980(11) 0.5353(3)
N2A* N 0.37058(13) 1.06056(12) 0.4657(4)
C8A* C 0.31032(18) 1.09282(17) 0.6533(5)
H11A* H 0.30890 1.15300 0.64520
H12A* H 0.33370 1.07570 0.80780
H13A* H 0.24840 1.07120 0.63140
C9A* C 0.61865(15) 1.03060(14) 0.4764(4)
C12A* C 0.53627(17) 1.08795(15) 0.1371(5)
O4A* O 0.63128(12) 1.07376(12) 0.0797(3)
C10A* C 0.68165(17) 1.07529(16) 0.3014(5)
H14A* H 0.62500 1.05230 0.64080
H15A* H 0.74020 1.04420 0.28390
C11A* C 0.7015(2) 1.16353(17) 0.3801(6)
H16A* H 0.73020 1.19380 0.25010
H17A* H 0.74280 1.16270 0.51620
H18A* H 0.64410 1.19060 0.42420
H19A* H 0.49590 1.06460 0.01390
H20A* H 0.52370 1.14750 0.15170
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
|
1100444.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-06 03:20:45 +0200 (Sun, 06 Mar 2016) $
#$Revision: 177948 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100444.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_1100444
loop_
_publ_author_name
'Kunkel, F.'
'Harms, K.'
'Kang, H.-C.'
'Massa, W.'
'Dehnicke, K.'
_publ_section_title
;
Phosphaniminato-Komplexe des Schwefels. Kristallstrukturen von
[S(NPEt~3~)~3~]Cl, [S(NPEt~3~)~2~]Cl~2~ und [Me~3~SiOSO~2~NPPh~3~]
;
_journal_coden_ASTM ZAACAB
_journal_issue 1-6
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 962
_journal_page_last 966
_journal_paper_doi 10.1002/zaac.199762301150
_journal_volume 623
_journal_year 1997
_chemical_formula_sum 'C21 H24 N O3 P S Si'
_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 93.87(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 13.177(1)
_cell_length_b 8.480(2)
_cell_length_c 19.817(4)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_original_formula_sum 'C21 H24 N1 O3 P1 S1 Si1'
_cod_database_code 1100444
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 0.6964(2) 0.2536(3) 0.19307(12)
P1 P 0.8245(2) 0.1650(3) 0.09123(12)
Si1 Si 0.4797(2) 0.2224(4) 0.1464(2)
O1 O 0.5940(5) 0.1599(8) 0.1794(3)
O2 O 0.6707(5) 0.4049(8) 0.2182(3)
O3 O 0.7557(5) 0.1524(8) 0.2386(3)
N1 N 0.7401(6) 0.2717(8) 0.1225(4)
C1 C 0.4111(11) 0.3001(19) 0.2187(8)
H1 H 0.4052(11) 0.2175(19) 0.2520(8)
H2 H 0.3437(11) 0.3351(19) 0.2024(8)
H3 H 0.4487(11) 0.3882(19) 0.2392(8)
C2 C 0.4219(11) 0.0351(18) 0.1157(8)
H4 H 0.4173(11) -0.0369(18) 0.1534(8)
H5 H 0.4637(11) -0.0115(18) 0.0825(8)
H6 H 0.3543(11) 0.0554(18) 0.0950(8)
C3 C 0.4938(10) 0.3716(20) 0.0814(7)
H7 H 0.5246(10) 0.4655(20) 0.1019(7)
H8 H 0.4275(10) 0.3978(20) 0.0602(7)
H9 H 0.5369(10) 0.3309(20) 0.0476(7)
C4 C 0.7906(7) -0.0401(11) 0.0741(5)
C5 C 0.7480(8) -0.1277(11) 0.1225(5)
H10 H 0.7360(8) -0.0811(11) 0.1642(5)
C6 C 0.7222(9) -0.2846(13) 0.1111(6)
H11 H 0.6917(9) -0.3443(13) 0.1442(6)
C7 C 0.7429(8) -0.3504(13) 0.0495(6)
H12 H 0.7270(8) -0.4570(13) 0.0413(6)
C8 C 0.7852(8) -0.2656(12) 0.0007(6)
H13 H 0.7985(8) -0.3129(12) -0.0407(6)
C9 C 0.8086(7) -0.1075(11) 0.0126(5)
H14 H 0.8365(7) -0.0467(11) -0.0212(5)
C10 C 0.8435(7) 0.2493(11) 0.0107(4)
C11 C 0.7617(8) 0.2693(11) -0.0369(5)
H15 H 0.6963(8) 0.2395(11) -0.0255(5)
C12 C 0.7735(9) 0.3306(12) -0.0994(5)
H16 H 0.7168(9) 0.3420(12) -0.1305(5)
C13 C 0.8685(9) 0.3759(12) -0.1172(5)
H17 H 0.8764(9) 0.4171(12) -0.1605(5)
C14 C 0.9531(9) 0.3610(12) -0.0712(5)
H18 H 1.0182(9) 0.3917(12) -0.0828(5)
C15 C 0.9374(8) 0.2978(11) -0.0062(5)
H19 H 0.9929(8) 0.2892(11) 0.0259(5)
C16 C 0.9449(7) 0.1611(11) 0.1397(4)
C17 C 1.0118(7) 0.0373(12) 0.1356(5)
H20 H 0.9952(7) -0.0485(12) 0.1069(5)
C18 C 1.1052(8) 0.0394(14) 0.1746(5)
H21 H 1.1515(8) -0.0439(14) 0.1710(5)
C19 C 1.1285(8) 0.1603(13) 0.2171(5)
H22 H 1.1911(8) 0.1612(13) 0.2428(5)
C20 C 1.0608(8) 0.2821(13) 0.2230(6)
H23 H 1.0769(8) 0.3637(13) 0.2540(6)
C21 C 0.9685(7) 0.2870(12) 0.1839(5)
H24 H 0.9236(7) 0.3724(12) 0.1870(5)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
P 1.05
S 1.02
Si 1.20
|
1100445.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-06 03:20:45 +0200 (Sun, 06 Mar 2016) $
#$Revision: 177948 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100445.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_1100445
loop_
_publ_author_name
'Kunkel, F.'
'Harms, K.'
'Kang, H.-C.'
'Massa, W.'
'Dehnicke, K.'
_publ_section_title
;
Phosphaniminato-Komplexe des Schwefels. Kristallstrukturen von
[S(NPEt~3~)~3~]Cl, [S(NPEt~3~)~2~]Cl~2~ und [Me~3~SiOSO~2~NPPh~3~]
;
_journal_coden_ASTM ZAACAB
_journal_issue 1-6
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 962
_journal_page_last 966
_journal_paper_doi 10.1002/zaac.199762301150
_journal_volume 623
_journal_year 1997
_chemical_formula_sum 'C18 H45 Cl N3 P3 S'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 109.82(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.854(1)
_cell_length_b 17.319(1)
_cell_length_c 15.111(1)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_original_formula_sum 'C18 H45 Cl1 N3 P3 S1'
_cod_database_code 1100445
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 0.21995(10) 0.05267(6) 0.70558(7)
P1 P 0.01295(11) 0.13831(7) 0.57135(8)
P2 P 0.17881(10) 0.01088(6) 0.87334(8)
P3 P 0.45580(11) 0.13447(7) 0.75456(8)
N1 N 0.0812(3) 0.0615(2) 0.6247(2)
N2 N 0.2036(4) 0.0760(2) 0.8060(2)
N3 N 0.3079(3) 0.1232(2) 0.6863(2)
C1 C 0.0873(5) 0.1791(3) 0.4926(3)
H1 H 0.0269(5) 0.2159(3) 0.4519(3)
H2 H 0.1651(5) 0.2073(3) 0.5292(3)
C2 C 0.1253(7) 0.1210(4) 0.4319(4)
H3 H 0.1641(7) 0.1474(4) 0.3921(4)
H4 H 0.0487(7) 0.0937(4) 0.3939(4)
H5 H 0.1871(7) 0.0851(4) 0.4713(4)
C3 C -0.1501(5) 0.1030(4) 0.5026(4)
H6 H -0.1385(5) 0.0576(4) 0.4687(4)
H7 H -0.1918(5) 0.0861(4) 0.5467(4)
C4 C -0.2410(8) 0.1534(4) 0.4355(6)
H8 H -0.3215(8) 0.1263(4) 0.4054(6)
H9 H -0.2041(8) 0.1693(4) 0.3889(6)
H10 H -0.2577(8) 0.1980(4) 0.4674(6)
C5 C -0.0004(6) 0.2195(3) 0.6420(4)
H11 H 0.0872(6) 0.2386(3) 0.6752(4)
H12 H -0.0476(6) 0.2602(3) 0.6001(4)
C6 C -0.0672(8) 0.2049(4) 0.7132(4)
H13 H -0.0689(8) 0.2518(4) 0.7467(4)
H14 H -0.0201(8) 0.1660(4) 0.7568(4)
H15 H -0.1553(8) 0.1877(4) 0.6814(4)
C7 C 0.0441(5) -0.0540(3) 0.8282(4)
H16 H 0.0607(5) -0.0869(3) 0.7815(4)
H17 H 0.0399(5) -0.0868(3) 0.8791(4)
C8 C -0.0852(5) -0.0160(3) 0.7846(4)
H18 H -0.1519(5) -0.0547(3) 0.7623(4)
H19 H -0.0833(5) 0.0156(3) 0.7329(4)
H20 H -0.1041(5) 0.0157(3) 0.8306(4)
C9 C 0.1539(6) 0.0583(3) 0.9718(3)
H21 H 0.0694(6) 0.0839(3) 0.9497(3)
H22 H 0.1499(6) 0.0192(3) 1.0167(3)
C10 C 0.2550(4) 0.1165(2) 1.0222(3)
H23 H 0.2327(4) 0.1383(2) 1.0733(3)
H24 H 0.2582(4) 0.1567(2) 0.9794(3)
H25 H 0.3390(4) 0.0918(2) 1.0465(3)
C11 C 0.3190(4) -0.0517(2) 0.9284(3)
H26 H 0.3965(4) -0.0197(2) 0.9528(3)
H27 H 0.3058(4) -0.0774(2) 0.9816(3)
C12 C 0.3442(5) -0.1121(3) 0.8651(4)
H28 H 0.4194(5) -0.1422(3) 0.8999(4)
H29 H 0.3602(5) -0.0875(3) 0.8131(4)
H30 H 0.2692(5) -0.1453(3) 0.8419(4)
C13 C 0.5368(6) 0.1947(4) 0.6944(4)
H31 H 0.5049(6) 0.2471(4) 0.6937(4)
H32 H 0.6297(6) 0.1951(4) 0.7303(4)
C14 C 0.5195(9) 0.1719(6) 0.5972(5)
H33 H 0.5661(9) 0.2073(6) 0.5710(5)
H34 H 0.4281(9) 0.1729(6) 0.5602(5)
H35 H 0.5532(9) 0.1207(6) 0.5969(5)
C15 C 0.4731(5) 0.1853(3) 0.8616(4)
H36 H 0.4474(5) 0.1514(3) 0.9034(4)
H37 H 0.5645(5) 0.1986(3) 0.8923(4)
C16 C 0.3911(7) 0.2585(4) 0.8455(5)
H38 H 0.4038(7) 0.2834(4) 0.9047(5)
H39 H 0.3002(7) 0.2456(4) 0.8163(5)
H40 H 0.4174(7) 0.2928(4) 0.8052(5)
C17 C 0.5478(4) 0.0468(3) 0.7921(3)
H41 H 0.6382(4) 0.0604(3) 0.8263(3)
H42 H 0.5140(4) 0.0203(3) 0.8356(3)
C18 C 0.5453(6) -0.0087(4) 0.7140(5)
H43 H 0.5967(6) -0.0535(4) 0.7405(5)
H44 H 0.5811(6) 0.0162(4) 0.6713(5)
H45 H 0.4567(6) -0.0240(4) 0.6806(5)
Cl1 Cl -0.16363(10) 0.15123(6) 0.93008(8)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
P 1.05
S 1.02
|
1100446.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-06 03:20:45 +0200 (Sun, 06 Mar 2016) $
#$Revision: 177948 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100446.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_1100446
loop_
_publ_author_name
'Kunkel, F.'
'Harms, K.'
'Kang, H.-C.'
'Massa, W.'
'Dehnicke, K.'
_publ_section_title
;
Phosphaniminato-Komplexe des Schwefels. Kristallstrukturen von
[S(NPEt~3~)~3~]Cl, [S(NPEt~3~)~2~]Cl~2~ und [Me~3~SiOSO~2~NPPh~3~]
;
_journal_coden_ASTM ZAACAB
_journal_issue 1-6
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 962
_journal_page_last 966
_journal_paper_doi 10.1002/zaac.199762301150
_journal_volume 623
_journal_year 1997
_chemical_formula_sum 'C12 H30 Cl2 N2 P2 S'
_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 12.99(1)
_cell_length_b 11.579(1)
_cell_length_c 12.653(1)
_cod_original_formula_sum 'C12 H30 Cl2 N2 P2 S1'
_cod_database_code 1100446
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
S1 S 0.04538(8) 0.29180(9) 0.30369(9)
Cl1 Cl -0.12042(10) 0.18795(11) 0.22138(14)
Cl2 Cl 0.16363(10) 0.28106(11) 0.50291(11)
P1 P 0.10190(8) 0.47667(10) 0.16656(9)
P2 P 0.17528(8) 0.09974(9) 0.26844(9)
N1 N 0.0354(3) 0.4168(3) 0.2633(4)
N2 N 0.1323(3) 0.2301(3) 0.2428(3)
C1 C 0.2374(4) 0.4826(4) 0.1947(4)
H1 H 0.2670(4) 0.4053(4) 0.1858(4)
H2 H 0.2708(4) 0.5341(4) 0.1435(4)
C2 C 0.2600(5) 0.5254(5) 0.3064(5)
H3 H 0.3338(5) 0.5279(5) 0.3175(5)
H4 H 0.2289(5) 0.4734(5) 0.3574(5)
H5 H 0.2315(5) 0.6023(5) 0.3154(5)
C3 C 0.0530(4) 0.6205(4) 0.1583(4)
H6 H -0.0200(4) 0.6172(4) 0.1392(4)
H7 H 0.0580(4) 0.6566(4) 0.2283(4)
C4 C 0.1090(5) 0.6963(5) 0.0786(7)
H8 H 0.1774(5) 0.7141(5) 0.1048(7)
H9 H 0.0708(5) 0.7674(5) 0.0682(7)
H10 H 0.1146(5) 0.6556(5) 0.0117(7)
C5 C 0.0812(4) 0.4050(4) 0.0419(4)
H11 H 0.1204(4) 0.4454(4) -0.0131(4)
H12 H 0.1082(4) 0.3261(4) 0.0468(4)
C6 C -0.0307(4) 0.3994(5) 0.0088(5)
H13 H -0.0365(4) 0.3582(5) -0.0578(5)
H14 H -0.0573(4) 0.4772(5) 0.0004(5)
H15 H -0.0702(4) 0.3594(5) 0.0627(5)
C7 C 0.1861(4) 0.0302(4) 0.1429(4)
H16 H 0.2357(4) 0.0729(4) 0.0994(4)
H17 H 0.2134(4) -0.0478(4) 0.1536(4)
C8 C 0.0853(5) 0.0217(5) 0.0834(5)
H18 H 0.0977(5) -0.0091(5) 0.0131(5)
H19 H 0.0548(5) 0.0979(5) 0.0776(5)
H20 H 0.0387(5) -0.0290(5) 0.1214(5)
C9 C 0.0944(4) 0.0195(4) 0.3558(5)
H21 H 0.0837(4) 0.0647(4) 0.4204(5)
H22 H 0.0271(4) 0.0090(4) 0.3220(5)
C10 C 0.1366(5) -0.0989(5) 0.3865(6)
H23 H 0.0885(5) -0.1370(5) 0.4338(6)
H24 H 0.2024(5) -0.0896(5) 0.4218(6)
H25 H 0.1457(5) -0.1455(5) 0.3233(6)
C11 C 0.3010(4) 0.1057(4) 0.3275(4)
H26 H 0.2930(4) 0.1173(4) 0.4039(4)
H27 H 0.3348(4) 0.0309(4) 0.3170(4)
C12 C 0.3709(4) 0.1997(5) 0.2843(5)
H28 H 0.4411(4) 0.1854(5) 0.3071(5)
H29 H 0.3483(4) 0.2742(5) 0.3108(5)
H30 H 0.3679(4) 0.1996(5) 0.2076(5)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
P 1.05
S 1.02
|
1100447.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-01 07:19:08 +0200 (Tue, 01 Mar 2016) $
#$Revision: 177081 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100447.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_1100447
loop_
_publ_author_name
'Ghassemzadeh, Mitra'
'Harms, Klaus'
'Dehnicke, Kurt'
_publ_section_title
;
Kristallstruktur von [PMePh~3~][Cl-1-C\\tb C-Ph] /
Crystal Structure of [PMePh~3~][Cl-I-C\\tb C-Ph]
;
_journal_coden_ASTM ZNBSEN
_journal_issue 6
_journal_name_full
;
Zeitschrift f\"ur Naturforschung, B: A Journal of Chemical Sciences
;
_journal_page_first 772
_journal_page_last 772
_journal_paper_doi 10.1515/znb-1997-0618
_journal_volume 52
_chemical_formula_sum 'C27 H23 Cl I P'
_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 10.4707(10)
_cell_length_b 17.0026(10)
_cell_length_c 27.9321(2)
_cod_original_formula_sum 'C27 H23 Cl1 I1 P1'
_cod_database_code 1100447
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
I1 I 1.04313(3) 0.16486(1) 0.38977(1)
Cl1 Cl 1.00136(9) 0.09928(6) 0.29035(4)
P1 P 0.64533(8) 0.03060(5) 0.65249(3)
C1 C 1.0625(4) 0.2159(3) 0.45511(17)
C2 C 1.0652(4) 0.2443(3) 0.49415(17)
C3 C 1.0681(4) 0.2709(2) 0.54255(15)
C4 C 1.1701(5) 0.3095(3) 0.56297(19)
H1 H 1.24170 0.32400 0.54400
C5 C 1.1674(5) 0.3272(3) 0.6119(2)
H2 H 1.23680 0.35440 0.62620
C6 C 1.0650(5) 0.3055(3) 0.63896(17)
H3 H 1.06600 0.31490 0.67250
C7 C 0.9626(5) 0.2709(3) 0.61890(17)
H4 H 0.89010 0.25870 0.63790
C8 C 0.9627(5) 0.2534(2) 0.57138(16)
H5 H 0.89000 0.22880 0.55760
C9 C 0.7277(3) 0.10698(18) 0.68360(11)
C10 C 0.8533(3) 0.0932(2) 0.69818(12)
H6 H 0.89430 0.04510 0.69030
C11 C 0.9174(4) 0.1498(2) 0.72408(14)
H7 H 1.00350 0.14110 0.73340
C12 C 0.8571(4) 0.2193(2) 0.73659(13)
H8 H 0.90090 0.25720 0.75540
C13 C 0.7345(4) 0.2334(2) 0.72191(12)
H9 H 0.69400 0.28150 0.73010
C14 C 0.6687(3) 0.17751(19) 0.69502(11)
H10 H 0.58400 0.18770 0.68460
C15 C 0.4788(3) 0.05239(19) 0.64816(12)
C16 C 0.4370(4) 0.1063(2) 0.61442(14)
H11 H 0.49660 0.13140 0.59380
C17 C 0.3082(4) 0.1234(3) 0.61080(17)
H12 H 0.27890 0.16000 0.58760
C18 C 0.2234(4) 0.0873(3) 0.64079(18)
H13 H 0.13530 0.09990 0.63850
C19 C 0.2624(4) 0.0338(3) 0.67390(17)
H14 H 0.20160 0.00840 0.69380
C20 C 0.3908(3) 0.0164(2) 0.67848(14)
H15 H 0.41890 -0.01980 0.70210
C21 C 0.7043(3) 0.0208(2) 0.59249(12)
C22 C 0.6429(4) -0.0316(2) 0.56225(14)
H16 H 0.57050 -0.06000 0.57320
C23 C 0.6873(5) -0.0423(3) 0.51619(15)
H17 H 0.64620 -0.07880 0.49560
C24 C 0.7907(5) -0.0003(3) 0.50005(16)
H18 H 0.81980 -0.00680 0.46810
C25 C 0.8515(5) 0.0505(3) 0.52978(15)
H19 H 0.92350 0.07910 0.51850
C26 C 0.8096(4) 0.0613(2) 0.57655(13)
H20 H 0.85330 0.09650 0.59730
C27 C 0.6708(3) -0.05919(19) 0.68359(12)
H21 H 0.63210 -0.05590 0.71550
H22 H 0.76280 -0.06870 0.68680
H23 H 0.63170 -0.10250 0.66570
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
I 1.40
P 1.05
|
1100448.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-05 02:26:18 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177581 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100448.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_1100448
loop_
_publ_author_name
'Boln, Carsten'
'Luong, Thi Kim Khanh'
'Harms, Klaus'
_publ_section_title
;
Bis[2-(oxazolinyl)phenolato]oxovanadium(IV) Complexes:
Syntheses, Crystal Structures and Catalyses
;
_journal_coden_ASTM CHBRFW
_journal_issue 7
_journal_name_full 'Chemische Berichte/Recueil'
_journal_page_first 887
_journal_page_last 890
_journal_paper_doi 10.1002/cber.19971300712
_journal_volume 130
_journal_year 1997
_chemical_formula_sum 'C22 H24 N2 O5 V'
_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 8.344(1)
_cell_length_b 11.263(4)
_cell_length_c 22.134(3)
_cod_original_formula_sum 'C22 H24 N2 O5 V1'
_cod_database_code 1100448
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
V1 V 0.2578(2) 0.12507(11) 0.15091(5)
O1 O 0.4414(6) 0.1635(5) 0.1417(2)
O2 O 0.1724(7) 0.0564(5) 0.0783(2)
N1 N 0.2724(8) -0.0452(6) 0.1832(3)
C1 C 0.2497(9) -0.1421(6) 0.1538(3)
O3 O 0.2668(8) -0.2449(5) 0.1856(2)
C2 C 0.3112(14) -0.2164(8) 0.2479(4)
H1 H 0.4186(14) -0.2481(8) 0.2580(4)
H2 H 0.2318(14) -0.2480(8) 0.2769(4)
C3 C 0.3111(9) -0.0737(6) 0.2475(3)
H3 H 0.2220(9) -0.0446(6) 0.2738(3)
C4 C 0.1683(9) -0.0563(8) 0.0558(3)
C5 C 0.2029(9) -0.1536(8) 0.0914(3)
C6 C 0.1874(11) -0.2670(9) 0.0652(3)
H4 H 0.2101(11) -0.3355(9) 0.0888(3)
C7 C 0.1400(13) -0.2804(10) 0.0062(4)
H5 H 0.1320(13) -0.3573(10) -0.0112(4)
C8 C 0.1046(12) -0.1819(10) -0.0273(4)
H6 H 0.0712(12) -0.1913(10) -0.0680(4)
C9 C 0.1163(10) -0.0674(8) -0.0030(3)
H7 H 0.0893(10) 0.0004(8) -0.0264(3)
C10 C 0.4657(10) -0.0197(8) 0.2686(3)
H8 H 0.4666(10) 0.0658(8) 0.2582(3)
H9 H 0.5561(10) -0.0580(8) 0.2472(3)
C11 C 0.4894(12) -0.0337(9) 0.3365(3)
H10 H 0.5854(46) 0.0099(50) 0.3491(6)
H11 H 0.5021(79) -0.1180(11) 0.3463(5)
H12 H 0.3957(37) -0.0020(53) 0.3578(3)
O4 O 0.1909(6) 0.1660(5) 0.2314(2)
N2 N 0.1327(7) 0.2772(6) 0.1250(2)
C12 C 0.0936(8) 0.3634(8) 0.1601(3)
O5 O 0.0176(6) 0.4564(5) 0.1334(2)
C13 C -0.0194(11) 0.4154(9) 0.0722(3)
H13 H -0.0002(11) 0.4792(9) 0.0423(3)
H14 H -0.1324(11) 0.3893(9) 0.0692(3)
C14 C 0.0942(9) 0.3120(8) 0.0621(3)
H15 H 0.0382(9) 0.2458(8) 0.0407(3)
C15 C 0.1697(9) 0.2733(8) 0.2570(3)
C16 C 0.1228(8) 0.3713(8) 0.2244(3)
C17 C 0.1074(9) 0.4837(7) 0.2538(3)
H16 H 0.0797(9) 0.5528(7) 0.2315(3)
C18 C 0.1333(10) 0.4896(9) 0.3146(3)
H17 H 0.1236(10) 0.5640(9) 0.3345(3)
C19 C 0.1733(10) 0.3905(8) 0.3478(3)
H18 H 0.1906(10) 0.3977(8) 0.3901(3)
C20 C 0.1886(10) 0.2800(8) 0.3202(3)
H19 H 0.2112(10) 0.2109(8) 0.3433(3)
C21 C 0.2483(10) 0.3462(8) 0.0286(3)
H20 H 0.329(1) 0.2827(8) 0.0341(3)
H21 H 0.2921(10) 0.4201(8) 0.0463(3)
C22 C 0.2193(11) 0.3652(9) -0.0393(3)
H22 H 0.3182(24) 0.3935(52) -0.0583(6)
H23 H 0.1343(53) 0.4242(43) -0.0449(3)
H24 H 0.1869(72) 0.2900(16) -0.0579(6)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
V 1.32
|
1100449.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-05 02:26:18 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177581 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100449.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_1100449
loop_
_publ_author_name
'Boln, Carsten'
'Luong, Thi Kim Khanh'
'Harms, Klaus'
_publ_section_title
;
Bis[2-(oxazolinyl)phenolato]oxovanadium(IV) Complexes:
Syntheses, Crystal Structures and Catalyses
;
_journal_coden_ASTM CHBRFW
_journal_issue 7
_journal_name_full 'Chemische Berichte/Recueil'
_journal_page_first 887
_journal_page_last 890
_journal_paper_doi 10.1002/cber.19971300712
_journal_volume 130
_journal_year 1997
_chemical_formula_sum 'C24 H28 N2 O5 V'
_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 10.090(1)
_cell_length_b 11.779(3)
_cell_length_c 19.825(3)
_cod_original_formula_sum 'C24 H28 N2 O5 V1'
_cod_database_code 1100449
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
V1 V 0.18939(11) 0.83310(8) 0.87923(5)
O1 O 0.0415(4) 0.7846(3) 0.8737(2)
O2 O 0.2171(5) 0.9174(3) 0.9606(2)
N1 N 0.1702(5) 0.9908(4) 0.8336(2)
C1 C 0.1837(8) 1.0901(5) 0.8615(3)
O3 O 0.1707(6) 1.1787(4) 0.8196(3)
C2 C 0.1616(9) 1.1349(6) 0.7518(4)
H1 H 0.2458(9) 1.1461(6) 0.7271(4)
H2 H 0.0890(9) 1.1723(6) 0.7266(4)
C3 C 0.1321(7) 1.0063(6) 0.7622(3)
H3 H 0.1909(7) 0.9597(6) 0.7325(3)
C4 C 0.2240(6) 1.0253(5) 0.9781(3)
C5 C 0.2103(9) 1.1137(6) 0.9323(4)
C6 C 0.2196(15) 1.2260(7) 0.9540(6)
H4 H 0.2087(15) 1.2861(7) 0.9226(6)
C7 C 0.2443(15) 1.2501(8) 1.0208(6)
H5 H 0.2514(15) 1.3267(8) 1.0354(6)
C8 C 0.2588(10) 1.1619(7) 1.0665(5)
H6 H 0.2772(10) 1.1782(7) 1.1125(5)
C9 C 0.2467(7) 1.0520(6) 1.0459(4)
H7 H 0.2538(7) 0.9925(6) 1.0781(4)
C10 C -0.0138(7) 0.9733(6) 0.7507(4)
H8 H -0.0237(7) 0.8922(6) 0.7647(4)
C11 C -0.0491(9) 0.9799(7) 0.6756(4)
H9 H 0.0116(36) 0.9317(38) 0.6497(5)
H10 H -0.0412(54) 1.0586(11) 0.6601(8)
H11 H -0.1403(21) 0.9536(44) 0.6689(5)
C12 C -0.1094(8) 1.0419(8) 0.7927(4)
H12 H -0.0919(36) 1.0285(37) 0.8407(4)
H13 H -0.2005(8) 1.0190(33) 0.7821(20)
H14 H -0.0981(38) 1.1228(8) 0.7826(20)
N2 N 0.2877(5) 0.7035(4) 0.9287(2)
C13 C 0.3583(6) 0.6246(5) 0.9023(3)
O4 O 0.4069(5) 0.5452(4) 0.9431(2)
C14 C 0.3678(7) 0.5767(6) 1.0114(3)
H15 H 0.4468(7) 0.5905(6) 1.0398(3)
H16 H 0.3139(7) 0.5159(6) 1.0323(3)
C15 C 0.2871(6) 0.6844(5) 1.0036(3)
H17 H 0.3356(6) 0.7483(5) 1.0259(3)
C16 C 0.3643(6) 0.7029(6) 0.7864(3)
C17 C 0.3916(7) 0.6136(5) 0.8306(3)
C18 C 0.4627(7) 0.5181(6) 0.8091(4)
H18 H 0.4810(7) 0.4585(6) 0.8400(4)
C19 C 0.5062(7) 0.5102(7) 0.7433(4)
H19 H 0.5529(7) 0.4448(7) 0.7284(4)
C20 C 0.4809(7) 0.5986(7) 0.6997(4)
H20 H 0.5105(7) 0.5933(7) 0.6543(4)
C21 C 0.4143(7) 0.6940(6) 0.7200(3)
H21 H 0.4016(7) 0.7548(6) 0.6892(3)
C22 C 0.1454(6) 0.6785(6) 1.0328(3)
H22 H 0.0989(6) 0.7504(6) 1.0201(3)
C23 C 0.0652(7) 0.5810(6) 1.0054(4)
H23 H 0.0579(38) 0.5881(22) 0.9563(5)
H24 H -0.0235(16) 0.5822(23) 1.0254(18)
H25 H 0.1091(24) 0.5092(7) 1.0166(20)
C24 C 0.1544(7) 0.6751(7) 1.1099(3)
H26 H 0.2083(41) 0.7390(25) 1.1257(3)
H27 H 0.1956(45) 0.6036(20) 1.1240(3)
H28 H 0.0653(8) 0.6806(42) 1.1292(3)
O5 O 0.2958(5) 0.7943(3) 0.8026(2)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
V 1.32
|
1100450.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-26 15:38:00 +0200 (Fri, 26 Feb 2016) $
#$Revision: 177012 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100450.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_1100450
loop_
_publ_author_name
'Unverzagt, Markus'
'Subramanian, Govindan'
'Hofmann, Matthias'
'von Ragu\'e Schleyer, Paul'
'Berger, Stefan'
'Harms, Klaus'
'Massa, Werner'
'Berndt, Armin'
_publ_section_title
;
Carbene Analogues of Boron Stabilized by Neighboring B--B Moieties:
Doubly Aromatic Bishomotriboriranides
;
_journal_coden_ASTM ACIEAY
_journal_issue 1314
_journal_name_full
;
Angewandte Chemie, International Edition in English
;
_journal_page_first 1469
_journal_page_last 1472
_journal_paper_doi 10.1002/anie.199714691
_journal_volume 36
_journal_year 1997
_chemical_formula_sum 'C44 H80 B3 Li O4 Si2'
_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 11.7956(10)
_cell_length_b 19.3126(10)
_cell_length_c 21.937(5)
_cod_original_formula_sum 'C44 H80 B3 Li1 O4 Si2'
_cod_database_code 1100450
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-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
B1 B 0.7872(7) 0.4762(5) 0.1290(4)
B2 B 0.6688(8) 0.4334(4) 0.1184(4)
B3 B 0.6756(7) 0.5185(5) 0.1017(4)
C1 C 0.7917(6) 0.3983(4) 0.1398(4)
H1 H 0.82960 0.37330 0.10610
C2 C 0.8068(6) 0.5521(4) 0.1094(3)
H2 H 0.84670 0.55490 0.06970
C3 C 0.5607(6) 0.3879(4) 0.1061(4)
C4 C 0.5481(8) 0.3557(4) 0.0487(5)
C5 C 0.458(1) 0.3105(5) 0.0365(7)
C6 C 0.3807(11) 0.2988(5) 0.0818(9)
H3 H 0.31880 0.26950 0.07360
C7 C 0.3895(9) 0.3274(5) 0.1375(8)
C8 C 0.4805(7) 0.3722(5) 0.1508(5)
C9 C 0.6392(9) 0.3658(5) 0.0003(5)
H4 H 0.69080 0.40210 0.01310
H5 H 0.60390 0.37870 -0.03800
H6 H 0.68100 0.32290 -0.00500
C10 C 0.4460(11) 0.2740(5) -0.0250(6)
H7 H 0.41440 0.30590 -0.05460
H8 H 0.39600 0.23440 -0.02070
H9 H 0.51990 0.25850 -0.03880
C11 C 0.303(1) 0.3087(6) 0.1874(8)
H10 H 0.34260 0.29900 0.22520
H11 H 0.26040 0.26810 0.17500
H12 H 0.25130 0.34720 0.19350
C12 C 0.4912(9) 0.4038(6) 0.2144(5)
H13 H 0.53320 0.37250 0.24060
H14 H 0.41620 0.41130 0.23130
H15 H 0.53100 0.44770 0.21170
C13 C 0.5776(6) 0.5643(4) 0.0744(3)
C14 C 0.4923(6) 0.5945(4) 0.1108(4)
C15 C 0.4136(6) 0.6396(4) 0.0858(4)
C16 C 0.4191(7) 0.6557(4) 0.0250(5)
H16 H 0.36460 0.68570 0.00840
C17 C 0.5017(8) 0.6293(4) -0.0125(4)
C18 C 0.5807(7) 0.5833(4) 0.0127(3)
C19 C 0.4898(8) 0.5816(5) 0.1805(4)
H17 H 0.55730 0.55630 0.19250
H18 H 0.42300 0.55470 0.19080
H19 H 0.48740 0.62560 0.20170
C20 C 0.3218(8) 0.6741(5) 0.1244(5)
H20 H 0.27860 0.63890 0.14570
H21 H 0.27170 0.70060 0.09820
H22 H 0.35700 0.70480 0.15390
C21 C 0.5065(10) 0.6515(5) -0.0782(4)
H23 H 0.52130 0.61150 -0.10370
H24 H 0.56660 0.68520 -0.08350
H25 H 0.43460 0.67200 -0.08970
C22 C 0.6717(8) 0.5564(4) -0.0277(4)
H26 H 0.70810 0.51700 -0.00840
H27 H 0.72740 0.59250 -0.03480
H28 H 0.63910 0.54210 -0.06630
Si1 Si 0.83750(19) 0.62703(12) 0.15743(12)
C23 C 0.7601(9) 0.7061(5) 0.1303(6)
H29 H 0.78820 0.71930 0.09040
H30 H 0.77230 0.74380 0.15870
H31 H 0.67960 0.69620 0.12760
C24 C 0.9943(7) 0.6490(5) 0.1563(5)
H32 H 1.03780 0.60750 0.14730
H33 H 1.01670 0.66700 0.19580
H34 H 1.00870 0.68360 0.12520
C25 C 0.7940(9) 0.6144(6) 0.2382(4)
H35 H 0.71200 0.61680 0.24120
H36 H 0.82750 0.65030 0.26330
H37 H 0.81970 0.56940 0.25220
Si2 Si 0.8192(2) 0.35847(13) 0.21390(12)
C26 C 0.9672(11) 0.3309(7) 0.2190(7)
H38 H 0.97350 0.28290 0.20630
H39 H 0.99320 0.33540 0.26080
H40 H 1.01350 0.35960 0.19270
C27 C 0.7410(12) 0.2762(6) 0.2249(6)
H41 H 0.68180 0.27230 0.19440
H42 H 0.70720 0.27560 0.26530
H43 H 0.79290 0.23750 0.22090
C28 C 0.7846(12) 0.4188(6) 0.2800(5)
H44 H 0.70790 0.41010 0.29400
H45 H 0.79090 0.46650 0.26660
H46 H 0.83740 0.41070 0.31310
Li1 Li 0.6524(11) 0.0184(7) 0.0772(6)
O1 O 0.7892(5) 0.0154(4) 0.1226(3)
C29 C 0.8956(8) 0.0387(6) 0.1011(5)
H47 H 0.88620 0.07730 0.07260
H48 H 0.93620 0.00110 0.08040
C30 C 0.9568(14) 0.0609(12) 0.1555(8)
H49 H 0.96440 0.11140 0.15650
H50 H 1.03260 0.04010 0.15690
C31 C 0.883(2) 0.0350(13) 0.2090(8)
H51 H 0.92820 0.00440 0.23520
H52 H 0.85770 0.07450 0.23350
C32 C 0.7903(12) -0.0006(11) 0.1861(6)
H53 H 0.72020 0.01500 0.20580
H54 H 0.79870 -0.05060 0.19260
O2 O 0.5860(6) -0.0728(3) 0.0808(3)
C33 C 0.64070 -0.13220 0.09150
H55 H 0.63060 -0.14690 0.13390
H56 H 0.72190 -0.12740 0.08300
C34 C 0.57830 -0.19110 0.04160
H57 H 0.60100 -0.18450 -0.00100
H58 H 0.58840 -0.23950 0.05390
C35 C 0.45830 -0.16210 0.05620
H59 H 0.41830 -0.15230 0.01800
H60 H 0.41480 -0.19700 0.07860
C36 C 0.46550 -0.09770 0.09310
H61 H 0.45400 -0.10740 0.13650
H62 H 0.40950 -0.06350 0.07970
C37? C 0.59630 -0.12300 0.12880
H63? H 0.57640 -0.10420 0.16890
H64? H 0.67140 -0.14470 0.13020
C38? C 0.50480 -0.17120 0.10290
H65? H 0.53040 -0.21910 0.10790
H66? H 0.43580 -0.16560 0.12730
C39? C 0.47480 -0.16020 0.03690
H67? H 0.39940 -0.13940 0.03270
H68? H 0.47690 -0.20390 0.01420
C40? C 0.57320 -0.10750 0.01370
H69? H 0.64200 -0.13130 0.00000
H70? H 0.54680 -0.07480 -0.01740
O3 O 0.54880 0.08550 0.11680
C41 C 0.56730 0.15850 0.12150
H71 H 0.57660 0.17100 0.16450
H72 H 0.50060 0.18300 0.10590
C42 C 0.6686(11) 0.1809(5) 0.0871(6)
H73 H 0.67940 0.23040 0.09230
H74 H 0.65820 0.17070 0.04420
H75 H 0.73480 0.15650 0.10210
C43 C 0.4474(9) 0.0654(7) 0.1477(6)
H76 H 0.44160 0.09030 0.18640
H77 H 0.45000 0.01570 0.15660
C44 C 0.3499(10) 0.0804(8) 0.1106(6)
H78 H 0.28960 0.04810 0.12020
H79 H 0.37000 0.07600 0.06790
H80 H 0.32440 0.12730 0.11870
O4 O 0.6742(6) 0.0394(3) -0.0062(3)
C45 C 0.7699(8) 0.0213(5) -0.0447(4)
H81 H 0.80710 -0.02090 -0.03010
H82 H 0.82570 0.05900 -0.04570
C46 C 0.7185(9) 0.0103(7) -0.1062(5)
H83 H 0.76970 0.02700 -0.13820
H84 H 0.70360 -0.03900 -0.11300
C47 C 0.6137(11) 0.0491(9) -0.1069(6)
H85 H 0.62300 0.09180 -0.13050
H86 H 0.55320 0.02160 -0.12560
C48 C 0.5858(12) 0.065(1) -0.0454(7)
H87 H 0.51340 0.04350 -0.03450
H88 H 0.57830 0.11530 -0.04040
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
Li 0.85
O 0.68
Si 1.20
|
1100451.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 14:02:54 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177527 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100451.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_1100451
loop_
_publ_author_name
'Breit, Bernhard'
'Winde, Roland'
'Harms, Klaus'
_publ_section_title
;
Phosphabenzene--rhodium catalysts for the efficient hydroformylation of
terminal and internal olefins
;
_journal_coden_ASTM JCPRB4
_journal_issue 18
_journal_name_full
;
Journal of the Chemical Society, Perkin Transactions 1:
Organic and Bio-Organic Chemistry (1972-1999)
;
_journal_page_first 2681
_journal_page_last 2682
_journal_paper_doi 10.1039/a705249i
_journal_year 1997
_chemical_formula_sum 'C85 H73 B Cl3 F4 P4 Rh'
_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 107.96(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 18.666(3)
_cell_length_b 19.977(2)
_cell_length_c 21.253(3)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_original_formula_sum 'C85 H73 B1 Cl3 F4 P4 Rh1'
_cod_database_code 1100451
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
Rh1 Rh -0.25928(2) -1.05177(2) -0.03988(1)
P1 P -0.18409(6) -0.95855(5) -0.02162(5)
F1 F 0.1445(4) -1.2051(4) -0.3538(3)
B1 B 0.1799(8) -1.2154(6) -0.2915(6)
P2 P -0.27433(6) -1.05352(6) -0.14983(5)
F2 F 0.2499(4) -1.1972(4) -0.2732(4)
P3 P -0.33696(6) -1.14150(5) -0.05778(5)
F3 F 0.1401(3) -1.1755(3) -0.2568(2)
P4 P -0.24440(6) -1.05023(5) 0.07032(5)
F4 F 0.1720(3) -1.2784(3) -0.2720(4)
C1 C -0.1075(2) -0.9451(2) 0.04824(18)
C2 C -0.0813(2) -0.8813(2) 0.06615(19)
H1 H -0.04080 -0.87670 0.10530
C3 C -0.1093(2) -0.8231(2) 0.0317(2)
C4 C -0.1642(2) -0.8256(2) -0.0296(2)
H2 H -0.17550 -0.78510 -0.05310
C5 C -0.2044(2) -0.8819(2) -0.0599(2)
C6 C -0.0790(2) -0.7580(2) 0.0601(2)
C7 C -0.0673(3) -0.7444(3) 0.1258(2)
H3 H -0.08070 -0.77640 0.15260
C8 C -0.0360(4) -0.6841(3) 0.1532(3)
H4 H -0.02680 -0.67650 0.19870
C9 C -0.0185(4) -0.6360(3) 0.1154(3)
H5 H 0.00230 -0.59510 0.13430
C10 C -0.0314(3) -0.6478(3) 0.0491(3)
H6 H -0.01920 -0.61490 0.02240
C11 C -0.0622(3) -0.7080(2) 0.0218(3)
H7 H -0.07200 -0.71510 -0.02380
C12 C -0.0689(2) -1.0037(2) 0.0874(2)
C13 C -0.0446(3) -1.0570(2) 0.0584(2)
H8 H -0.05540 -1.05790 0.01220
C14 C -0.0049(3) -1.1091(3) 0.0952(3)
H9 H 0.01160 -1.14480 0.07440
C15 C 0.0106(3) -1.1084(3) 0.1626(3)
H10 H 0.03740 -1.14400 0.18820
C16 C -0.0127(3) -1.0569(3) 0.1924(2)
H11 H -0.00180 -1.05690 0.23860
C17 C -0.0521(2) -1.0043(2) 0.1561(2)
H12 H -0.06780 -0.96860 0.17760
C18 C -0.2656(3) -0.8748(2) -0.1251(2)
H13 H -0.28110 -0.82840 -0.13190
H14 H -0.30830 -0.90230 -0.12480
H15 H -0.24670 -0.88930 -0.16060
C19 C -0.3570(2) -1.06443(19) -0.21347(18)
C20 C -0.3558(3) -1.0749(2) -0.2780(2)
H16 H -0.40230 -1.08260 -0.31040
C21 C -0.2924(3) -1.0749(2) -0.2985(2)
C22 C -0.2205(3) -1.0638(2) -0.2534(2)
H17 H -0.17990 -1.06270 -0.27070
C23 C -0.2041(2) -1.0543(2) -0.1866(2)
C24 C -0.2997(3) -1.0881(2) -0.3689(2)
C25? C -0.3330(8) -1.1368(7) -0.4015(6)
H18? H -0.35630 -1.16710 -0.38020
C26 C -0.2533(5) -1.1333(5) -0.3885(4)
H19 H -0.21620 -1.15680 -0.35580
C27? C -0.3382(9) -1.1493(8) -0.4664(7)
H20? H -0.36520 -1.18750 -0.48640
C28 C -0.2601(7) -1.1444(5) -0.4528(4)
H21 H -0.22680 -1.17430 -0.46350
C29 C -0.3107(5) -1.1151(4) -0.4994(3)
H22 H -0.31960 -1.12410 -0.54460
C30? C -0.2614(7) -1.0573(7) -0.4662(5)
H23? H -0.23430 -1.03220 -0.48860
C31 C -0.3741(7) -1.0838(7) -0.4847(4)
H24 H -0.41910 -1.07470 -0.51850
C32? C -0.2574(6) -1.0422(6) -0.4013(5)
H25? H -0.22990 -1.00530 -0.37880
C33 C -0.3664(6) -1.0676(6) -0.4190(4)
H26 H -0.40440 -1.04390 -0.40800
C34 C -0.4304(2) -1.0636(2) -0.2001(2)
C35 C -0.4826(2) -1.1127(3) -0.2258(2)
H27 H -0.47150 -1.14700 -0.25160
C36 C -0.5517(3) -1.1122(3) -0.2141(3)
H28 H -0.58690 -1.14620 -0.23200
C37 C -0.5689(3) -1.0638(4) -0.1773(3)
H29 H -0.61570 -1.06380 -0.16930
C38 C -0.5170(4) -1.0139(3) -0.1516(3)
H30 H -0.52940 -0.97990 -0.12620
C39 C -0.4477(3) -1.0123(2) -0.1618(2)
H31 H -0.41300 -0.97790 -0.14380
C40 C -0.1240(2) -1.0467(3) -0.1450(2)
H32 H -0.09110 -1.05690 -0.17130
H33 H -0.11350 -1.07720 -0.10770
H34 H -0.11530 -1.00110 -0.12890
C41 C -0.3335(2) -1.2104(2) -0.1063(2)
C42 C -0.3927(2) -1.2551(2) -0.12452(19)
H35 H -0.38820 -1.29080 -0.15180
C43 C -0.4581(2) -1.2527(2) -0.1067(2)
C44 C -0.4697(2) -1.2023(2) -0.0658(2)
H36 H -0.51450 -1.20420 -0.05440
C45 C -0.4213(2) -1.1493(2) -0.04025(19)
C46 C -0.5186(3) -1.3029(2) -0.1338(2)
C47 C -0.4998(3) -1.3688(2) -0.1421(2)
H37 H -0.44910 -1.38200 -0.12870
C48 C -0.5564(3) -1.4154(3) -0.1703(3)
H38 H -0.54360 -1.46020 -0.17510
C49 C -0.6306(3) -1.3960(3) -0.1909(3)
H39 H -0.66830 -1.42770 -0.20990
C50 C -0.6502(3) -1.3313(3) -0.1841(3)
H40 H -0.70090 -1.31780 -0.19910
C51 C -0.5932(3) -1.2852(2) -0.1543(2)
H41 H -0.60650 -1.24080 -0.14830
C52 C -0.2681(3) -1.2183(2) -0.1303(2)
C53 C -0.1945(3) -1.2168(3) -0.0869(3)
H42 H -0.18520 -1.21050 -0.04130
C54 C -0.1353(3) -1.2249(3) -0.1136(4)
H43 H -0.08550 -1.22500 -0.08510
C55 C -0.1480(4) -1.2328(3) -0.1801(4)
H44 H -0.10720 -1.23750 -0.19680
C56 C -0.2198(4) -1.2339(3) -0.2220(3)
H45 H -0.22850 -1.23910 -0.26770
C57 C -0.2796(3) -1.2273(2) -0.1978(2)
H46 H -0.32900 -1.22900 -0.22700
C58 C -0.4436(3) -1.0969(2) 0.0012(2)
H47 H -0.48170 -1.11500 0.01880
H48 H -0.46360 -1.05810 -0.02600
H49 H -0.39980 -1.08380 0.03740
C59 C -0.2562(2) -0.9818(2) 0.11553(19)
C60 C -0.2358(2) -0.9849(2) 0.18435(19)
H50 H -0.24240 -0.94570 0.20640
C61 C -0.2066(2) -1.0402(2) 0.22345(19)
C62 C -0.1969(2) -1.1009(2) 0.1943(2)
H51 H -0.17780 -1.13700 0.22300
C63 C -0.2126(2) -1.1130(2) 0.1276(2)
C64 C -0.1839(3) -1.0347(3) 0.2961(2)
C65 C -0.1942(3) -1.0871(3) 0.3351(2)
H52 H -0.21820 -1.12640 0.31490
C66 C -0.1694(5) -1.0822(4) 0.4043(3)
H53 H -0.17640 -1.11820 0.43040
C67 C -0.1354(5) -1.0255(4) 0.4331(3)
H54 H -0.11820 -1.02230 0.47940
C68 C -0.1258(4) -0.9733(4) 0.3959(3)
H55 H -0.10240 -0.93400 0.41650
C69 C -0.1504(4) -0.9778(3) 0.3279(2)
H56 H -0.14390 -0.94100 0.30260
C70 C -0.2865(2) -0.9189(2) 0.0808(2)
C71 C -0.2557(3) -0.8576(2) 0.1073(2)
H57 H -0.21630 -0.85660 0.14740
C72 C -0.2826(3) -0.7985(2) 0.0752(3)
H58 H -0.26220 -0.75730 0.09370
C73 C -0.3397(3) -0.8000(3) 0.0157(3)
H59 H -0.35740 -0.75960 -0.00640
C74 C -0.3708(3) -0.8591(2) -0.0117(2)
H60 H -0.41010 -0.85950 -0.05200
C75 C -0.3440(2) -0.9182(2) 0.0205(2)
H61 H -0.36490 -0.95900 0.00140
C76 C -0.1951(3) -1.1811(2) 0.1038(2)
H62 H -0.17850 -1.21140 0.14110
H63 H -0.15560 -1.17640 0.08330
H64 H -0.24000 -1.19890 0.07180
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
F 0.64
P 1.05
Rh 1.45
|
1100452.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-05 02:44:43 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177584 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100452.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_1100452
loop_
_publ_author_name
'Hilf, Christoff'
'Bosold, Ferdinand'
'Harms, Klaus'
'Marsch, Michael'
'Boche, Gernot'
_publ_section_title
;
The Equilibrium Between 2-Lithium-Oxazole(-Thiazole, -Imidazole)
Derivatives and Their Acyclic Isomers -- A Structural Investigation
;
_journal_coden_ASTM CHBRFW
_journal_issue 9
_journal_name_full 'Chemische Berichte/Recueil'
_journal_page_first 1213
_journal_page_last 1221
_journal_paper_doi 10.1002/cber.19971300908
_journal_volume 130
_journal_year 1997
_chemical_formula_sum 'C18 H34 Li2 N2 O8'
_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 70.330(7)
_cell_angle_beta 80.900(6)
_cell_angle_gamma 69.630(6)
_cell_formula_units_Z 1
_cell_length_a 7.7060(5)
_cell_length_b 8.7900(8)
_cell_length_c 9.7670(9)
_cod_database_code 1100452
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
Li1 Li -0.0196(4) 1.1358(4) 0.3779(3)
O1 O 0.1538(2) 0.90741(15) 0.43548(13)
C1 C 0.3004(3) 1.1507(3) 0.0799(2)
C2 C 0.3673(3) 0.8455(2) 0.2450(2)
H1 H 0.4635(33) 0.7649(30) 0.2099(24)
C3 C 0.2803(3) 0.8064(2) 0.3765(2)
H2 H 0.3213(29) 0.6868(30) 0.4288(23)
N1 N 0.3289(2) 1.0123(2) 0.1551(2)
O2 O 0.1367(2) 1.2896(2) 0.4029(2)
O3 O -0.1118(4) 1.3762(2) 0.2243(3)
O4? O -0.1995(7) 1.4078(6) 0.2629(5)
O5 O -0.1984(4) 1.1108(3) 0.2424(3)
O6? O -0.1338(8) 1.1097(7) 0.2066(6)
C4 C 0.3270(3) 1.2107(3) 0.4327(3)
H3 H 0.4132(3) 1.1899(3) 0.3537(3)
H4 H 0.3364(3) 1.0966(3) 0.5225(3)
H5 H 0.3915(3) 1.2776(3) 0.4656(3)
C5 C 0.0970(3) 1.4531(3) 0.2992(2)
H6 H 0.1434(3) 1.5473(3) 0.3207(2)
H7 H 0.1886(3) 1.4490(3) 0.2135(2)
C6 C -0.1008(4) 1.5119(3) 0.2688(3)
H8? H -0.1663(4) 1.5659(3) 0.3409(3)
H9? H -0.1155(4) 1.6003(3) 0.1770(3)
H10 H -0.1324(4) 1.6268(3) 0.1853(3)
H11 H -0.2071(4) 1.5113(3) 0.3801(3)
C7 C -0.2885(4) 1.4080(3) 0.1719(3)
H12 H -0.3241(4) 1.5138(3) 0.0950(3)
H13 H -0.3822(4) 1.4099(3) 0.2494(3)
C8? C -0.1921(13) 1.4068(10) 0.1139(9)
H14? H -0.0721(13) 1.4002(10) 0.0662(9)
H15? H -0.2802(13) 1.511(1) 0.0618(9)
C9 C -0.2566(3) 1.2593(3) 0.1182(2)
H16? H -0.3813(3) 1.2730(3) 0.1580(2)
H17? H -0.2509(3) 1.2522(3) 0.0216(2)
H18 H -0.1894(3) 1.2592(3) 0.0287(2)
H19 H -0.3787(3) 1.2660(3) 0.1013(2)
C10 C -0.1551(3) 0.9577(3) 0.2042(3)
H20? H -0.2100(3) 0.9781(3) 0.1154(3)
H21? H -0.0361(3) 0.8716(3) 0.2097(3)
H22? H -0.2338(3) 0.9200(3) 0.2857(3)
H23 H -0.0837(3) 0.8576(3) 0.2955(3)
H24 H -0.0557(3) 0.9577(3) 0.1290(3)
H25 H -0.2414(3) 0.9512(3) 0.1703(3)
Li1A* Li 0.0196(4) 0.8642(4) 0.6221(3)
O1A* O -0.1538(2) 1.09259(15) 0.56452(13)
C3A* C -0.2803(3) 1.1936(2) 0.6235(2)
C2A* C -0.3673(3) 1.1545(2) 0.7550(2)
H1A* H -0.4635(33) 1.2351(30) 0.7901(24)
N1A* N -0.3289(2) 0.9877(2) 0.8449(2)
C1A* C -0.3004(3) 0.8493(3) 0.9201(2)
H2A* H -0.3213(29) 1.3132(30) 0.5712(23)
O2A* O -0.1367(2) 0.7104(2) 0.5971(2)
C4A* C -0.3270(3) 0.7893(3) 0.5673(3)
H3A* H -0.4132(3) 0.8101(3) 0.6463(3)
H4A* H -0.3364(3) 0.9034(3) 0.4775(3)
H5A* H -0.3915(3) 0.7224(3) 0.5344(3)
C5A* C -0.0970(3) 0.5469(3) 0.7008(2)
H6A* H -0.1434(3) 0.4527(3) 0.6793(2)
H7A* H -0.1886(3) 0.5510(3) 0.7865(2)
C6A* C 0.1008(4) 0.4881(3) 0.7312(3)
O3A* O 0.1118(4) 0.6238(2) 0.7757(3)
O5A* O 0.1984(4) 0.8892(3) 0.7576(3)
C9A* C 0.2566(3) 0.7407(3) 0.8818(2)
C7A* C 0.2885(4) 0.5920(3) 0.8281(3)
H12A* H 0.3241(4) 0.4862(3) 0.9050(3)
H13A* H 0.3822(4) 0.5901(3) 0.7506(3)
H18A* H 0.1894(3) 0.7408(3) 0.9713(2)
H19A* H 0.3787(3) 0.7340(3) 0.8987(2)
C10A* C 0.1551(3) 1.0423(3) 0.7958(3)
H23A* H 0.0837(3) 1.1424(3) 0.7045(3)
H24A* H 0.0557(3) 1.0423(3) 0.8710(3)
H25A* H 0.2414(3) 1.0488(3) 0.8297(3)
H10A* H 0.1324(4) 0.3732(3) 0.8147(3)
H11A* H 0.2071(4) 0.4887(3) 0.6199(3)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.11
N 0.68
O 0.68
|
1100453.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-06 03:10:44 +0200 (Sun, 06 Mar 2016) $
#$Revision: 177947 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100453.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_1100453
loop_
_publ_author_name
'Hillwig, R.'
'Harms, K.'
'Dehnicke, K.'
'M\"uller, U.'
_publ_section_title
;
Elementorganisch substituierte Ammonium-Salze. Die Kristallstrukturen von
[HN(SnMe~3~)~3~]I, [H~2~N(SnMe~3~)~2~][SnMe~3~Cl~2~] und [N(AsMe~3~)~2~]Br
;
_journal_coden_ASTM ZAACAB
_journal_issue 1-6
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 676
_journal_page_last 682
_journal_paper_doi 10.1002/zaac.199762301107
_journal_volume 623
_journal_year 1997
_chemical_formula_sum 'C9 H28 I N Sn3'
_space_group_IT_number 198
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 198
_symmetry_space_group_name_Hall 'P 2ac 2ab 3'
_symmetry_space_group_name_H-M 'P 21 3'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 15.587(3)
_cell_length_b 15.587(3)
_cell_length_c 15.587(3)
_cod_depositor_comments
;
Following symmetrically equivalent atoms were removed in order to
leave only atoms from asymmetric unit:
Sn1E* Sn 0.53269(4) 0.28237(4) -0.16572(4)
C1E* C 0.5345(7) 0.2325(5) -0.2936(7)
H3E* H 0.5472(7) 0.1722(5) -0.2920(7)
H4E* H 0.5777(7) 0.2617(5) -0.3263(7)
H5E* H 0.4795(7) 0.2412(5) -0.3198(7)
C2E* C 0.4501(6) 0.3849(7) -0.1342(6)
H6E* H 0.4832(6) 0.4323(7) -0.1129(6)
H7E* H 0.4103(6) 0.3666(7) -0.0909(6)
H8E* H 0.4191(6) 0.4025(7) -0.1844(6)
C3E* C 0.5339(6) 0.1825(6) -0.0730(6)
H9E* H 0.4760(6) 0.1669(6) -0.0587(6)
H10E* H 0.5631(6) 0.2017(6) -0.0223(6)
H11E* H 0.5631(6) 0.1335(6) -0.0962(6)
Sn1J* Sn 0.66572(4) 0.46731(4) -0.21763(4)
C1J* C 0.7936(7) 0.4655(5) -0.2675(7)
H3J* H 0.7920(7) 0.4528(5) -0.3278(7)
H4J* H 0.8263(7) 0.4223(5) -0.2383(7)
H5J* H 0.8198(7) 0.5205(5) -0.2588(7)
C2J* C 0.6342(6) 0.5499(7) -0.1151(6)
H6J* H 0.6129(6) 0.5168(7) -0.0677(6)
H7J* H 0.5909(6) 0.5897(7) -0.1334(6)
H8J* H 0.6844(6) 0.5809(7) -0.0975(6)
C3J* C 0.5730(6) 0.4661(6) -0.3175(6)
H9J* H 0.5587(6) 0.5240(6) -0.3331(6)
H10J* H 0.5223(6) 0.4369(6) -0.2983(6)
H11J* H 0.5962(6) 0.4369(6) -0.3665(6)
Sn2E* Sn 0.46673(5) 0.71415(4) 0.17890(5)
C4E* C 0.4439(7) 0.8472(8) 0.1762(8)
H12E* H 0.4441(7) 0.8690(8) 0.2338(8)
H13E* H 0.3890(7) 0.8578(8) 0.1504(8)
H14E* H 0.4878(7) 0.8753(8) 0.1435(8)
C5E* C 0.5341(8) 0.6567(7) 0.0780(6)
H15E* H 0.5372(8) 0.6955(7) 0.0302(6)
H16E* H 0.5051(8) 0.6052(7) 0.0608(6)
H17E* H 0.5911(8) 0.6428(7) 0.0968(6)
C6E* C 0.5057(9) 0.6742(7) 0.3019(7)
H18E* H 0.4713(9) 0.7028(7) 0.3443(7)
H19E* H 0.5650(9) 0.6886(7) 0.3104(7)
H20E* H 0.4984(9) 0.6133(7) 0.3073(7)
Sn2J* Sn 0.32110(5) 0.53327(4) 0.21415(5)
C4J* C 0.3238(7) 0.5561(8) 0.3472(8)
H12J* H 0.2662(7) 0.5559(8) 0.3690(8)
H13J* H 0.3496(7) 0.6110(8) 0.3578(8)
H14J* H 0.3565(7) 0.5122(8) 0.3753(8)
C5J* C 0.4220(8) 0.4659(7) 0.1567(6)
H15J* H 0.4698(8) 0.4628(7) 0.1955(6)
H16J* H 0.4392(8) 0.4949(7) 0.1052(6)
H17J* H 0.4032(8) 0.4089(7) 0.1428(6)
C6J* C 0.1981(9) 0.4943(7) 0.1742(7)
H18J* H 0.1557(9) 0.5287(7) 0.2028(7)
H19J* H 0.1896(9) 0.4350(7) 0.1886(7)
H20J* H 0.1927(9) 0.5016(7) 0.1133(7)
Andrius Merkys
2013-11-12
;
_cod_original_formula_sum 'C9 H28 I1 N1 Sn3'
_cod_database_code 1100453
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 z,x,y
5 -x,1/2+y,1/2-z
6 1/2-z,-x,1/2+y
7 1/2+z,1/2-x,-y
8 -z,1/2+x,1/2-y
9 y,z,x
10 1/2+y,1/2-z,-x
11 -y,1/2+z,1/2-x
12 1/2-y,-z,1/2+x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sn1 Sn 0.71763(4) 0.33428(4) -0.03269(4)
Sn2 Sn 0.28585(5) 0.67890(4) 0.03327(5)
N1 N 0.6584(5) 0.3416(5) -0.1584(5)
H1 H 0.6925(5) 0.3075(5) -0.1925(5)
N2 N 0.3402(5) 0.6598(5) 0.1598(5)
H2 H 0.30651(5) 0.6939(5) 0.1939(5)
C1 C 0.7675(7) 0.2064(5) -0.0345(7)
H3 H 0.8278(7) 0.2080(5) -0.0472(7)
H4 H 0.7383(7) 0.1737(5) -0.0777(7)
H5 H 0.7588(7) 0.1802(5) 0.0205(7)
C2 C 0.6151(6) 0.3658(7) 0.0499(6)
H6 H 0.5677(6) 0.3871(7) 0.0168(6)
H7 H 0.6334(6) 0.4091(7) 0.0897(6)
H8 H 0.5975(6) 0.3156(7) 0.0809(6)
C3 C 0.8175(6) 0.4270(6) -0.0339(6)
H9 H 0.8331(6) 0.4413(6) 0.0240(6)
H10 H 0.7983(6) 0.4777(6) -0.0631(6)
H11 H 0.8665(6) 0.4038(6) -0.0631(6)
C4 C 0.1528(7) 0.6762(8) 0.0561(8)
H12 H 0.1310(7) 0.7338(8) 0.0559(8)
H13 H 0.1422(7) 0.6504(8) 0.1110(8)
H14 H 0.1247(7) 0.6435(8) 0.0122(8)
C5 C 0.3433(8) 0.5780(7) -0.0341(6)
H15 H 0.3045(8) 0.5302(7) -0.0372(6)
H16 H 0.3948(8) 0.5608(7) -0.0051(6)
H17 H 0.3572(8) 0.5968(7) -0.0911(6)
C6 C 0.3258(9) 0.8019(7) -0.0057(7)
H18 H 0.2972(9) 0.8443(7) 0.0287(7)
H19 H 0.3114(9) 0.8104(7) -0.0650(7)
H20 H 0.3867(9) 0.8073(7) 0.0016(7)
I1 I 0.79899(5) 0.20101(5) -0.29899(5)
I2 I 0.19920(5) 0.80080(5) 0.30080(5)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
I 1.40
N 0.68
Sn 1.46
|
1100454.cif | #------------------------------------------------------------------------------
#$Date: 2016-12-13 12:51:07 +0200 (Tue, 13 Dec 2016) $
#$Revision: 189099 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/04/1100454.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_1100454
loop_
_publ_author_name
'Hillwig, R.'
'Harms, K.'
'Dehnicke, K.'
'M\"uller, U.'
_publ_section_title
;
Elementorganisch substituierte Ammonium-Salze. Die Kristallstrukturen von
[HN(SnMe~3~)~3~]I, [H~2~N(SnMe~3~)~2~][SnMe~3~Cl~2~] und [N(AsMe~3~)~2~]Br
;
_journal_coden_ASTM ZAACAB
_journal_issue 1-6
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 676
_journal_page_last 682
_journal_paper_doi 10.1002/zaac.199762301107
_journal_volume 623
_journal_year 1997
_chemical_formula_sum 'C9 H29 Cl2 N Sn3'
_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 13.732(6)
_cell_length_b 7.622(3)
_cell_length_c 19.515(8)
_cod_original_formula_sum 'C9 H29 Cl2 N1 Sn3'
_cod_database_code 1100454
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,1/2+z
4 1/2+x,-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
Sn1 Sn 0.78065(4) 0.95679(8) 0.99866(4) 0
Sn2 Sn 0.93085(4) 0.62176(10) 0.89839(3) 0
Sn3 Sn 0.92593(5) 0.16734(10) 0.70500(3) 0
Cl1 Cl 0.9175(2) 0.0776(5) 0.57364(14) 0
Cl2 Cl 0.9420(2) 0.2341(4) 0.83841(14) 0
N1 N 0.9133(7) 0.8776(13) 0.9454(6) 2
C1 C 1.0032(10) 0.5011(6) 0.9818(6) 3
C2 C 1.0272(9) 0.6820(19) 0.8154(6) 3
C3 C 0.7822(7) 0.5610(17) 0.8741(8) 3
C4 C 0.8337(11) 1.1699(16) 1.0585(8) 3
C5 C 0.6917(9) 1.0235(21) 0.9128(6) 3
C6 C 0.7494(8) 0.7211(14) 1.0520(5) 3
C7 C 0.8410(11) -0.054(18) 0.7279(7) 3
C8 C 0.8524(16) 0.4088(19) 0.6866(8) 3
C9 C 1.0791(10) 0.1518(42) 0.7019(11) 3
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
Cl 0.99
N 0.68
Sn 1.46
|
1100455.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-06 03:10:44 +0200 (Sun, 06 Mar 2016) $
#$Revision: 177947 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100455.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_1100455
loop_
_publ_author_name
'Hillwig, R.'
'Harms, K.'
'Dehnicke, K.'
'M\"uller, U.'
_publ_section_title
;
Elementorganisch substituierte Ammonium-Salze. Die Kristallstrukturen von
[HN(SnMe~3~)~3~]I, [H~2~N(SnMe~3~)~2~][SnMe~3~Cl~2~] und [N(AsMe~3~)~2~]Br
;
_journal_coden_ASTM ZAACAB
_journal_issue 1-6
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 676
_journal_page_last 682
_journal_paper_doi 10.1002/zaac.199762301107
_journal_volume 623
_journal_year 1997
_chemical_formula_sum 'C6 H18 As2 Br N'
_space_group_IT_number 88
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-I 4ad'
_symmetry_space_group_name_H-M 'I 41/a :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 8.263(2)
_cell_length_b 8.263(2)
_cell_length_c 34.909(7)
_cod_original_sg_symbol_H-M 'I 41/a'
_cod_original_formula_sum 'C6 H18 As2 Br1 N1'
_cod_database_code 1100455
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 3/4-y,1/4+x,1/4+z
3 1/2-x,-y,1/2+z
4 3/4+y,3/4-x,3/4+z
5 1/2+x,1/2+y,1/2+z
6 1/4-y,3/4+x,3/4+z
7 -x,1/2-y,z
8 1/4+y,1/4-x,1/4+z
9 -x,-y,-z
10 -3/4+y,-1/4-x,-1/4-z
11 -1/2+x,y,-1/2-z
12 -3/4-y,-3/4+x,-3/4-z
13 -1/2-x,-1/2-y,-1/2-z
14 -1/4+y,-3/4-x,-3/4-z
15 x,-1/2+y,-z
16 -1/4-y,-1/4+x,-1/4-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Br1 Br 0.00000 0.25000 0.32876(3)
As1 As 0.38701(7) -0.10306(7) 0.29980(2)
N1 N 0.50000 -0.25000 0.2755(2)
C1 C 0.5065(7) 0.0297(7) 0.3344(2)
C2 C 0.3039(7) 0.0329(7) 0.2607(2)
C3 C 0.2077(7) -0.1854(8) 0.3284(2)
As1F* As 0.61299(7) -0.39694(7) 0.29980(2)
C1F* C 0.4935(7) -0.5297(7) 0.3344(2)
C2F* C 0.6961(7) -0.5329(7) 0.2607(2)
C3F* C 0.7923(7) -0.3146(8) 0.3284(2)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
As 1.21
Br 1.21
N 0.68
|
1100456.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-10 18:44:46 +0200 (Thu, 10 Mar 2016) $
#$Revision: 178096 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100456.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_1100456
loop_
_publ_author_name
'Harms, K.'
'Koert, U.'
'Wagner, H.'
_publ_section_title
;
Crystal structure of
(2S,5S,1'S)-5-hydroxymethyl-2-(1'-p-toluene-sulfonamidoethyl)-tetrahydrofurane,
C~14~H~21~NO~4~S
;
_journal_coden_ASTM ZEKRDZ
_journal_issue 3
_journal_name_full 'Zeitschrift f\"ur Kristallographie'
_journal_page_first 212
_journal_page_last 212
_journal_paper_doi 10.1524/zkri.1997.212.3.238
_journal_volume 212
_journal_year 1997
_chemical_formula_sum 'C14 H21 N O4 S'
_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 100.15(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 6.397(1)
_cell_length_b 7.769(2)
_cell_length_c 15.411(4)
_cod_original_sg_symbol_H-M 'P 21'
_cod_original_formula_sum 'C14 H21 N1 O4 S1'
_cod_database_code 1100456
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 0.6678(7) 0.4486(6) 0.3050(3)
H1 H 0.765(9) 0.4852(78) 0.3215(42)
S1 S 0.5333(2) 0.58354(17) 0.23911(9)
O1 O 0.8220(5) 0.2001(4) 0.4377(2)
C1 C 0.6505(9) 0.2620(6) 0.2880(3)
H2 H 0.51850 0.24090 0.24640
C2 C 0.6362(8) 0.1681(7) 0.3731(3)
H3 H 0.62610 0.04420 0.36110
C3 C 0.8334(10) 0.1942(8) 0.2475(4)
H4 H 0.81920 0.07190 0.23970
H5 H 0.96510 0.21950 0.28580
H6 H 0.83180 0.24820 0.19130
C4 C 0.4470(8) 0.2227(7) 0.4154(4)
H7 H 0.38770 0.33070 0.39080
H8 H 0.33670 0.13550 0.40670
C5 C 0.5410(8) 0.2422(7) 0.5125(4)
H9 H 0.46670 0.32970 0.54020
H10 H 0.53680 0.13430 0.54380
C6 C 0.7674(8) 0.2961(6) 0.5098(4)
H11 H 0.76950 0.41910 0.49610
C7 C 0.9280(9) 0.2610(7) 0.5905(4)
H12 H 1.06790 0.28580 0.57760
H13 H 0.90330 0.33960 0.63650
O2 O 0.9282(6) 0.0917(6) 0.6232(3)
H14 H 0.875(11) 0.057(10) 0.6666(40)
C8 C 0.6058(7) 0.5617(7) 0.1351(3)
C9 C 0.4759(9) 0.4920(7) 0.0642(4)
H15 H 0.34210 0.45310 0.07070
C10 C 0.5366(11) 0.4778(7) -0.0163(4)
H16 H 0.44480 0.42910 -0.06340
O3 O 0.5940(7) 0.7510(4) 0.2724(3)
C11 C 0.7354(10) 0.5359(6) -0.0277(4)
O4 O 0.3133(5) 0.5340(5) 0.2279(2)
C12 C 0.8659(8) 0.6042(9) 0.0441(4)
H17 H 1.00040 0.64180 0.03770
C13 C 0.8066(8) 0.6194(7) 0.1247(3)
H18 H 0.89870 0.66750 0.17190
C14 C 0.8031(11) 0.5220(9) -0.1164(4)
H19 H 0.76850 0.62680 -0.14870
H20 H 0.73030 0.42750 -0.14870
H21 H 0.95360 0.50290 -0.10820
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
S 1.02
|
1100457.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100457.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_1100457
_chemical_formula_sum 'C14 H9 Cr N O6'
_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 92.23(1)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 7.315(1)
_cell_length_b 23.991(1)
_cell_length_c 16.920(4)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_original_formula_sum 'C14 H9 Cr1 N1 O6'
_cod_database_code 1100457
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
Cr1 Cr 0.51769(10) 0.19198(3) -0.01450(4)
O1 O 0.60011(36) 0.20994(11) 0.16542(15)
O2 O 0.13767(51) 0.14254(18) -0.00589(22)
O3 O 0.70232(50) 0.08172(14) -0.04757(19)
O4 O 0.43831(59) 0.21001(14) -0.18837(19)
O5 O 0.88609(57) 0.24676(17) -0.03356(25)
O6 O 0.36633(57) 0.30863(15) -0.00839(20)
N1 N 0.50464(41) 0.11354(15) 0.22429(21)
C1 C 0.49932(52) 0.12414(17) 0.14292(24)
C2 C 0.4355(6) 0.07348(19) 0.11017(28)
C3 C 0.40780(63) 0.03505(20) 0.16776(33)
C4 C 0.45158(58) 0.06041(20) 0.23849(32)
C5 C 0.45848(74) 0.05289(24) 0.32268(37)
C6 C 0.51297(69) 0.09899(28) 0.35687(29)
C7 C 0.54531(62) 0.14382(23) 0.29706(31)
C8 C 0.54266(52) 0.17551(17) 0.10724(24)
C9 C 0.65762(77) 0.26620(23) 0.15141(33)
C10 C 0.27945(75) 0.16098(22) -0.00940(28)
C11 C 0.63047(69) 0.12245(20) -0.03403(24)
C12 C 0.47473(76) 0.20199(19) -0.12179(29)
C13 C 0.75076(76) 0.22534(22) -0.02343(30)
C14 C 0.42145(71) 0.26373(21) -0.00540(24)
Cr2 Cr 0.88590(9) -0.08293(3) 0.31125(4)
O7 O 0.90734(37) 0.01267(11) 0.18865(19)
O8 O 0.50361(46) -0.09221(14) 0.23599(21)
O9 O 1.07436(51) -0.14820(14) 0.18535(19)
O10 O 0.85347(49) -0.19960(13) 0.37226(20)
O11 O 0.68234(43) -0.04277(13) 0.45366(18)
O12 O 1.24659(45) -0.07348(17) 0.40361(20)
N2 N 0.99879(41) 0.09774(14) 0.27553(23)
C15 C 0.96848(53) 0.04519(16) 0.30824(27)
C16 C 0.98927(63) 0.05399(19) 0.39023(29)
C17 C 1.03013(66) 0.10925(22) 0.40521(32)
C18 C 1.03721(56) 0.13554(20) 0.33310(35)
C19 C 1.07126(75) 0.18791(22) 0.29474(43)
C20 C 1.05847(75) 0.18120(24) 0.21848(43)
C21 C 1.00858(66) 0.12209(21) 0.19771(33)
C22 C 0.91948(50) -0.00351(16) 0.26525(26)
C23 C 0.86375(93) -0.02362(24) 0.12474(33)
C24 C 0.65021(67) -0.08831(18) 0.26150(26)
C25 C 1.00407(63) -0.11993(19) 0.22954(26)
C26 C 0.86423(59) -0.15433(18) 0.35030(25)
C27 C 0.76064(59) -0.05561(17) 0.39921(26)
C28 C 1.11394(64) -0.07571(20) 0.36775(26)
H1 H 0.4241(54) 0.0656(17) 0.0593(21)
H2 H 0.3627(52) -0.0035(15) 0.1647(21)
H3 H 0.4198(53) 0.0217(16) 0.3448(23)
H4 H 0.5315(53) 0.1073(17) 0.4072(21)
H5 H 0.4720(49) 0.1802(15) 0.2993(20)
H6 H 0.6507(51) 0.1565(18) 0.2990(24)
H7 H 0.72549(51) 0.2757(17) 0.1977(20)
H8 H 0.7636(48) 0.2649(15) 0.1112(20)
H9 H 0.5552(54) 0.2847(17) 0.1382(24)
H10 H 0.9821(50) 0.0245(16) 0.4271(21)
H11 H 1.0579(51) 0.1256(17) 0.4529(21)
H12 H 1.0965(52) 0.2219(16) 0.3242(21)
H13 H 1.0879(52) 0.2024(16) 0.1762(21)
H14 H 1.0839(50) 0.1044(17) 0.1625(21)
H15 H 0.8926(49) 0.1160(16) 0.1656(20)
H16 H 0.8531(52) -0.0016(16) 0.0784(21)
H17 H 0.9453(55) -0.0496(17) 0.1178(24)
H18 H 0.7838(56) -0.0503(17) 0.1335(24)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cr 1.35
N 0.68
O 0.68
|
1100458.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 12:51:53 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176957 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100458.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_1100458
loop_
_publ_author_name
'Gr\"un, Marion'
'Harms, Klaus'
'K\"ocker, Rolf Meyer Zu'
'Dehnicke, Kurt'
'Goesmann, Helmut'
_publ_section_title
;
Kristallstrukturen von [TiF~3~(NPPh~3~)(HNPPh~3~)]~2~ und von HNPPh~3~
;
_journal_coden_ASTM ZAACAB
_journal_issue 6
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 1091
_journal_page_last 1096
_journal_paper_doi 10.1002/zaac.19966220626
_journal_volume 622
_journal_year 1996
_chemical_formula_sum 'C80 H78 Cl8 F6 N4 P4 Ti2'
_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 101.22(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 14.175(4)
_cell_length_b 18.969(4)
_cell_length_c 15.866(3)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 1100458
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
Ti1 Ti 0.57368(7) 0.00956(5) 0.59776(6)
P1 P 0.62474(11) -0.07588(7) 0.78555(9)
P2 P 0.77956(10) -0.02132(7) 0.52195(9)
N1 N 0.6065(3) -0.0362(2) 0.6968(3)
N2 N 0.6729(3) -0.0386(2) 0.5300(3)
F1 F 0.4655(2) 0.06329(14) 0.6264(2)
F2 F 0.6529(2) 0.08695(14) 0.6170(2)
F3 F 0.4831(2) -0.05621(13) 0.5314(2)
C1 C 0.6741(4) -0.1624(3) 0.7777(3)
C2 C 0.7293(5) -0.1726(3) 0.7178(4)
C3 C 0.7765(5) -0.2356(3) 0.7128(5)
C4 C 0.7669(6) -0.2891(3) 0.7686(4)
C5 C 0.7098(6) -0.2795(3) 0.8276(5)
C6 C 0.6632(5) -0.2166(3) 0.8325(4)
C7 C 0.7095(4) -0.0296(3) 0.8658(3)
C8 C 0.7799(4) -0.0630(3) 0.9257(4)
C9 C 0.8462(5) -0.0236(4) 0.9819(4)
C10 C 0.8455(5) 0.0475(4) 0.9783(4)
C11 C 0.7762(5) 0.0816(3) 0.9191(4)
C12 C 0.7096(5) 0.0442(3) 0.8634(4)
C13 C 0.5130(4) -0.0851(3) 0.8256(4)
C14 C 0.5105(5) -0.0800(3) 0.9121(4)
C15 C 0.4233(6) -0.0853(4) 0.9375(5)
C16 C 0.3408(6) -0.0956(3) 0.8813(5)
C17 C 0.3432(5) -0.1006(4) 0.7954(5)
C18 C 0.4309(5) -0.0953(4) 0.7684(4)
C19 C 0.8619(4) -0.0342(3) 0.6215(3)
C20 C 0.9306(4) -0.0879(3) 0.6319(4)
C21 C 0.9922(5) -0.0966(4) 0.7109(5)
C22 C 0.9856(5) -0.0527(4) 0.7789(4)
C23 C 0.9194(5) -0.0005(4) 0.7689(4)
C24 C 0.8571(4) 0.0091(3) 0.6905(4)
C25 C 0.8150(4) -0.0800(3) 0.4434(4)
C26 C 0.7928(5) -0.1508(3) 0.4475(4)
C27 C 0.8188(5) -0.1983(4) 0.3893(5)
C28 C 0.8673(6) -0.1741(5) 0.3273(5)
C29 C 0.8873(5) -0.1052(5) 0.3214(5)
C30 C 0.8621(4) -0.0559(4) 0.3802(4)
C31 C 0.8025(4) 0.0679(3) 0.4906(3)
C32 C 0.8920(4) 0.0984(3) 0.5130(4)
C33 C 0.9054(5) 0.1672(3) 0.4879(4)
C34 C 0.8297(5) 0.2053(4) 0.4431(4)
C35 C 0.7405(5) 0.1748(3) 0.4204(4)
C36 C 0.7268(4) 0.1067(3) 0.4448(4)
Cl1 Cl 0.6956(2) -0.10176(11) 0.13011(13)
Cl2 Cl 0.4903(2) -0.18950(11) 0.1384(2)
C37 C 0.6273(8) -0.0960(4) 0.2106(5)
C38 C 0.5775(8) -0.1598(6) 0.2244(6)
Cl3 Cl 0.5211(2) 0.29924(13) 0.4100(2)
Cl4 Cl 0.4254(3) 0.28164(13) 0.5865(2)
C39 C 0.5092(10) 0.2243(6) 0.5510(7)
C40 C 0.4873(9) 0.2225(5) 0.4616(8)
Ti1B* Ti 0.42632(7) -0.00956(5) 0.40224(6)
N1B* N 0.3935(3) 0.0362(2) 0.3032(3)
P1B* P 0.37526(11) 0.07588(7) 0.21445(9)
C1B* C 0.3259(4) 0.1624(3) 0.2223(3)
C2B* C 0.2707(5) 0.1726(3) 0.2822(4)
C3B* C 0.2235(5) 0.2356(3) 0.2872(5)
C4B* C 0.2331(6) 0.2891(3) 0.2314(4)
C5B* C 0.2902(6) 0.2795(3) 0.1724(5)
C6B* C 0.3368(5) 0.2166(3) 0.1675(4)
C7B* C 0.2905(4) 0.0296(3) 0.1342(3)
C8B* C 0.2201(4) 0.0630(3) 0.0743(4)
C9B* C 0.1538(5) 0.0236(4) 0.0181(4)
C10B* C 0.1545(5) -0.0475(4) 0.0217(4)
C11B* C 0.2238(5) -0.0816(3) 0.0809(4)
C12B* C 0.2904(5) -0.0442(3) 0.1366(4)
C13B* C 0.4870(4) 0.0851(3) 0.1744(4)
C14B* C 0.4895(5) 0.0800(3) 0.0879(4)
C15B* C 0.5767(6) 0.0853(4) 0.0625(5)
C16B* C 0.6592(6) 0.0956(3) 0.1187(5)
C17B* C 0.6568(5) 0.1006(4) 0.2046(5)
C18B* C 0.5691(5) 0.0953(4) 0.2316(4)
N2B* N 0.3271(3) 0.0386(2) 0.4700(3)
P2B* P 0.22044(10) 0.02132(7) 0.47805(9)
C19B* C 0.1381(4) 0.0342(3) 0.3785(3)
C20B* C 0.0694(4) 0.0879(3) 0.3681(4)
C21B* C 0.0078(5) 0.0966(4) 0.2891(5)
C22B* C 0.0144(5) 0.0527(4) 0.2211(4)
C23B* C 0.0806(5) 0.0005(4) 0.2311(4)
C24B* C 0.1429(4) -0.0091(3) 0.3095(4)
C25B* C 0.1850(4) 0.0800(3) 0.5566(4)
C26B* C 0.2072(5) 0.1508(3) 0.5525(4)
C27B* C 0.1812(5) 0.1983(4) 0.6107(5)
C28B* C 0.1327(6) 0.1741(5) 0.6727(5)
C29B* C 0.1127(5) 0.1052(5) 0.6786(5)
C30B* C 0.1379(4) 0.0559(4) 0.6198(4)
C31B* C 0.1975(4) -0.0679(3) 0.5094(3)
C32B* C 0.1080(4) -0.0984(3) 0.4870(4)
C33B* C 0.0946(5) -0.1672(3) 0.5121(4)
C34B* C 0.1703(5) -0.2053(4) 0.5569(4)
C35B* C 0.2595(5) -0.1748(3) 0.5796(4)
C36B* C 0.2732(4) -0.1067(3) 0.5552(4)
F1B* F 0.5345(2) -0.06329(14) 0.3736(2)
F2B* F 0.3471(2) -0.08695(14) 0.3830(2)
F3B* F 0.5169(2) 0.05621(13) 0.4686(2)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
Cl 0.99
F 0.64
N 0.68
P 1.05
Ti 1.47
|
1100459.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 12:51:53 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176957 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100459.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_1100459
loop_
_publ_author_name
'Gr\"un, Marion'
'Harms, Klaus'
'K\"ocker, Rolf Meyer Zu'
'Dehnicke, Kurt'
'Goesmann, Helmut'
_publ_section_title
;
Kristallstrukturen von [TiF~3~(NPPh~3~)(HNPPh~3~)]~2~ und von HNPPh~3~
;
_journal_coden_ASTM ZAACAB
_journal_issue 6
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 1091
_journal_page_last 1096
_journal_paper_doi 10.1002/zaac.19966220626
_journal_volume 622
_journal_year 1996
_chemical_formula_sum 'C18 H16 N P'
_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 93.35(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 14.604(9)
_cell_length_b 9.289(6)
_cell_length_c 10.966(6)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_original_formula_sum 'C18 H16 N1 P1'
_cod_database_code 1100459
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 0.2690(1) 0.1329(1) 0.2460(1)
N1 N 0.2834(2) 0.0743(3) 0.1186(3)
C1 C 0.3649(2) 0.2289(4) 0.3170(3)
C2 C 0.3907(3) 0.3586(5) 0.2659(4)
C3 C 0.4699(4) 0.4256(7) 0.3096(5)
C4 C 0.5234(3) 0.3688(6) 0.4024(5)
C5 C 0.4980(3) 0.2439(6) 0.4552(4)
C6 C 0.4191(3) 0.1747(5) 0.4128(4)
C7 C 0.2475(2) -0.0137(3) 0.3476(3)
C8 C 0.2765(3) -0.1507(4) 0.3176(4)
C9 C 0.2633(3) -0.2654(4) 0.3942(4)
C10 C 0.2213(3) -0.2447(5) 0.5007(5)
C11 C 0.1934(4) -0.1099(5) 0.5327(4)
C12 C 0.2057(3) 0.0058(4) 0.4562(4)
C13 C 0.1713(2) 0.2514(3) 0.2505(3)
C14 C 0.1022(3) 0.2344(4) 0.1592(4)
C15 C 0.0250(3) 0.3182(5) 0.1565(5)
C16 C 0.0151(3) 0.4204(5) 0.2443(5)
C17 C 0.0831(3) 0.4397(4) 0.3369(4)
C18 C 0.1614(3) 0.3556(4) 0.3397(3)
H1 H 0.3257(38) 0.1123(65) 0.0757(38)
H2 H 0.3528(29) 0.3951(47) 0.1933(40)
H3 H 0.4814(30) 0.5061(49) 0.2798(39)
H4 H 0.5740(31) 0.4105(47) 0.4267(39)
H5 H 0.5381(33) 0.2034(52) 0.5214(44)
H6 H 0.4001(27) 0.0949(47) 0.4461(35)
H7 H 0.3098(32) -0.1652(51) 0.2454(43)
H8 H 0.2845(29) -0.3674(50) 0.3761(38)
H9 H 0.2106(27) -0.3151(47) 0.5464(36)
H10 H 0.1597(28) -0.0923(43) 0.5989(39)
H11 H 0.1847(26) 0.0972(42) 0.4774(32)
H12 H 0.1098(29) 0.1651(48) 0.1004(40)
H13 H -0.0229(28) 0.3030(42) 0.0964(36)
H14 H -0.0372(36) 0.4812(56) 0.2472(47)
H15 H 0.0770(31) 0.5079(51) 0.3959(41)
H16 H 0.2115(22) 0.3723(36) 0.4082(30)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
P 1.05
|
1100460.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-10 16:25:44 +0200 (Thu, 10 Mar 2016) $
#$Revision: 178090 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100460.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_1100460
loop_
_publ_author_name
'Bolm, Carsten'
'M\"uller, Peter'
'Harms, Klaus'
_publ_section_title
;
Sulfoximine--Titanium Reagents in Enantioselective Trimethylsilylcyanations
of Aldehydes
;
_journal_coden_ASTM ACHSE7
_journal_name_full 'Acta Chemica Scandinavica'
_journal_page_first 305
_journal_page_last 315
_journal_paper_doi 10.3891/acta.chem.scand.50-0305
_journal_volume 50
_journal_year 1996
_chemical_formula_sum 'C7 H9 N O2 S'
_space_group_IT_number 169
_symmetry_cell_setting hexagonal
_symmetry_Int_Tables_number 169
_symmetry_space_group_name_Hall 'P 61'
_symmetry_space_group_name_H-M 'P 61'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
_cell_length_a 13.820(2)
_cell_length_b 13.820(2)
_cell_length_c 8.625(2)
_cod_original_formula_sum 'C7 H9 N1 O2 S1'
_cod_database_code 1100460
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x-y,x,1/6+z
3 -y,x-y,1/3+z
4 -x,-y,1/2+z
5 -x+y,-x,2/3+z
6 y,-x+y,5/6+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.70908(8) 0.57872(8) 0.96996(9)
O1 O 0.8196(3) 0.6287(3) 1.0362(4)
N1 N 0.6311(2) 0.6199(3) 1.0203(3)
H1 H 0.6468(2) 0.6804(3) 0.9758(3)
O2 O 0.5323(2) 0.4738(2) 0.7275(3)
H2 H 0.4705(2) 0.4300(2) 0.6473(3)
C1 C 0.7268(3) 0.5830(3) 0.7663(4)
C2 C 0.6365(3) 0.5320(3) 0.6652(4)
C3 C 0.6561(3) 0.5411(4) 0.5077(5)
H3 H 0.5963(3) 0.5070(4) 0.4392(5)
C4 C 0.7620(4) 0.6006(4) 0.4527(5)
H4 H 0.7735(4) 0.6055(4) 0.3460(5)
C5 C 0.8524(4) 0.6524(4) 0.5488(5)
H5 H 0.9239(4) 0.6940(4) 0.5077(5)
C6 C 0.8367(3) 0.6443(4) 0.7076(5)
H6 H 0.8975(3) 0.6781(4) 0.7745(5)
C7 C 0.6367(5) 0.4362(4) 1.0214(6)
H7 H 0.5689(5) 0.3979(4) 0.9623(6)
H8 H 0.6191(5) 0.4289(4) 1.1299(6)
H9 H 0.6828(5) 0.4040(4) 0.9997(6)
C8? C 1.0805(16) 0.9403(16) 0.3418(28)
C9? C 1.0664(22) 1.0980(22) 0.2307(32)
C10? C 1.0824(22) 0.9543(22) 0.4449(34)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
S 1.02
|
1100461.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-10 16:25:44 +0200 (Thu, 10 Mar 2016) $
#$Revision: 178090 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100461.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_1100461
loop_
_publ_author_name
'Bolm, Carsten'
'M\"uller, Peter'
'Harms, Klaus'
_publ_section_title
;
Sulfoximine--Titanium Reagents in Enantioselective Trimethylsilylcyanations
of Aldehydes
;
_journal_coden_ASTM ACHSE7
_journal_name_full 'Acta Chemica Scandinavica'
_journal_page_first 305
_journal_page_last 315
_journal_paper_doi 10.3891/acta.chem.scand.50-0305
_journal_volume 50
_journal_year 1996
_chemical_formula_sum 'C10 H15 N O2 S'
_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 97.49(3)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 6.820(1)
_cell_length_b 6.494(1)
_cell_length_c 12.471(2)
_cod_original_sg_symbol_H-M 'P 21'
_cod_original_formula_sum 'C10 H15 N1 O2 S1'
_cod_database_code 1100461
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 1.00390(6) 0.55074(8) 0.66093(3)
O1 O 1.0053(3) 0.7664(2) 0.63013(12)
N1 N 1.1170(3) 0.3918(4) 0.6034(2)
H1 H 1.0697(36) 0.3816(41) 0.5502(19)
O2 O 1.2232(3) 0.1745(3) 0.7801(2)
H2 H 1.1979(49) 0.2025(47) 0.7161(27)
C1 C 1.1143(3) 0.5271(4) 0.79653(13)
C2 C 1.1107(4) 0.7005(3) 0.8615(2)
H3 H 1.0541(4) 0.8218(3) 0.8325(2)
C3 C 1.1908(4) 0.6934(4) 0.9691(2)
H4 H 1.1876(4) 0.8085(4) 1.0131(2)
C4 C 1.2756(4) 0.5126(4) 1.0097(2)
H5 H 1.3290(4) 0.5063(4) 1.0821(2)
C5 C 1.2830(4) 0.3435(4) 0.9466(2)
H6 H 1.3410(4) 0.2235(4) 0.9766(2)
C6 C 1.2054(3) 0.3462(4) 0.8379(2)
C7 C 0.7429(3) 0.4815(3) 0.6587(2)
C8 C 0.7294(4) 0.2632(4) 0.6999(2)
H7 H 0.7880(28) 0.1704(6) 0.6533(10)
H8 H 0.5931(4) 0.2272(11) 0.7008(16)
H9 H 0.7987(27) 0.2537(9) 0.7719(7)
C9 C 0.6528(4) 0.4953(4) 0.5396(2)
H10 H 0.6781(25) 0.6293(11) 0.5119(5)
H11 H 0.5126(6) 0.4731(30) 0.5338(3)
H12 H 0.7112(22) 0.3922(21) 0.4986(3)
C10 C 0.6446(4) 0.6327(5) 0.7269(2)
H13 H 0.5052(6) 0.6055(21) 0.7196(14)
H14 H 0.6664(26) 0.7705(5) 0.7031(11)
H15 H 0.7000(22) 0.6182(23) 0.8014(3)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
S 1.02
|
1100462.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-10 18:22:25 +0200 (Thu, 10 Mar 2016) $
#$Revision: 178093 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100462.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_1100462
loop_
_publ_author_name
'Hoppe, I.'
'Hoppe, D.'
'Marsch, M.'
'Harms, K.'
'Boche, G.'
_publ_section_title
;
Crystal structure of (1R)-1-methyl-1-(\a-methylbenzyl-carboxamido)-indene,
C~19~H~19~NO
;
_journal_coden_ASTM ZEKRDZ
_journal_issue 5
_journal_name_full 'Zeitschrift f\"ur Kristallographie'
_journal_page_first 331
_journal_page_last 332
_journal_paper_doi 10.1524/zkri.1996.211.5.331
_journal_volume 211
_journal_year 1996
_chemical_formula_sum 'C19 H19 N O'
_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 8
_cell_length_a 10.290(1)
_cell_length_b 16.860(2)
_cell_length_c 18.136(3)
_cod_original_formula_sum 'C19 H19 N1 O1'
_cod_database_code 1100462
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-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 0.0293(3) 0.8213(2) 0.2199(2)
N1 N -0.1733(4) 0.8557(2) 0.2549(2)
H1 H -0.2511(4) 0.8385(2) 0.2710(2)
C1 C -0.1330(4) 0.7178(3) 0.2200(2)
C2 C -0.2294(5) 0.7147(3) 0.1561(2)
H2 H -0.2123(5) 0.7354(3) 0.1077(2)
C3 C -0.3403(4) 0.6797(3) 0.1753(3)
H3 H -0.4125(4) 0.6698(3) 0.1431(3)
C4 C -0.4238(5) 0.6196(3) 0.2985(3)
H4 H -0.5047(5) 0.6006(3) 0.2789(3)
C5 C -0.3953(5) 0.6087(3) 0.3716(3)
H5 H -0.4564(5) 0.5812(3) 0.4024(3)
C6 C -0.2801(5) 0.6359(3) 0.4007(3)
H6 H -0.2618(5) 0.6291(3) 0.4522(3)
C7 C -0.1897(4) 0.6735(3) 0.3556(2)
H7 H -0.1090(4) 0.6922(3) 0.3757(2)
C8 C -0.2171(4) 0.6845(2) 0.2821(2)
C9 C -0.3355(4) 0.6584(3) 0.2529(2)
C10 C -0.0173(4) 0.6623(3) 0.2051(3)
H8 H 0.0344(4) 0.6836(3) 0.1658(3)
H9 H 0.0346(4) 0.6581(3) 0.2489(3)
H10 H -0.0486(4) 0.6107(3) 0.1915(3)
C11 C -0.0856(4) 0.8020(3) 0.2324(2)
C12 C -0.1456(4) 0.9407(3) 0.2552(2)
H11 H -0.0563(4) 0.9469(3) 0.2696(2)
C13 C -0.2321(5) 0.9826(3) 0.3104(3)
H12 H -0.2201(5) 0.9572(3) 0.3573(3)
H13 H -0.2050(5) 1.0370(3) 0.3137(3)
H14 H -0.3223(5) 0.9804(3) 0.2969(3)
C14 C -0.1598(4) 0.9760(2) 0.1789(2)
C15 C -0.2772(5) 0.9679(3) 0.1403(2)
H15 H -0.3479(5) 0.9386(3) 0.1616(2)
C16 C -0.2908(5) 1.0005(3) 0.0714(3)
H16 H -0.3723(5) 0.9951(3) 0.0462(3)
C17 C -0.1908(5) 1.0417(3) 0.0391(2)
H17 H -0.2022(5) 1.0647(3) -0.0089(2)
C18 C -0.0736(5) 1.0491(3) 0.0756(2)
H18 H -0.0023(5) 1.0768(3) 0.0533(2)
C19 C -0.0589(4) 1.0166(2) 0.1449(2)
H19 H 0.0225(4) 1.0220(2) 0.1703(2)
O2 O 0.5365(3) 0.8514(2) 0.2572(2)
N2 N 0.3277(3) 0.8435(2) 0.2219(2)
H20 H 0.2449(3) 0.8350(2) 0.2358(2)
C20 C 0.3788(4) 0.8218(3) 0.3526(2)
C21 C 0.2997(5) 0.7466(3) 0.3567(2)
H21 H 0.3319(5) 0.6952(3) 0.3431(2)
C22 C 0.1796(5) 0.7607(3) 0.3816(2)
H22 H 0.1144(5) 0.7209(3) 0.3894(2)
C23 C 0.0565(5) 0.8896(4) 0.4183(3)
H23 H -0.0250(5) 0.8644(4) 0.4289(3)
C24 C 0.0702(6) 0.9695(4) 0.4265(3)
H24 H -0.0021(6) 1.0007(4) 0.4432(3)
C25 C 0.1866(6) 1.0072(3) 0.4114(3)
H25 H 0.1928(6) 1.0636(3) 0.4178(3)
C26 C 0.2929(5) 0.9639(3) 0.3867(2)
H26 H 0.3738(5) 0.9899(3) 0.3759(2)
C27 C 0.2794(4) 0.8839(3) 0.3783(2)
C28 C 0.1620(4) 0.8442(3) 0.3945(2)
C29 C 0.4983(5) 0.8196(3) 0.4031(3)
H27 H 0.4702(5) 0.8085(3) 0.4525(3)
H28 H 0.5575(5) 0.7790(3) 0.3872(3)
H29 H 0.5412(5) 0.8701(3) 0.4018(3)
C30 C 0.4205(5) 0.8396(3) 0.2729(2)
C31 C 0.3543(4) 0.8643(3) 0.1449(2)
H30 H 0.4301(4) 0.8975(3) 0.1437(2)
C32 C 0.2418(5) 0.9112(3) 0.1139(3)
H31 H 0.2262(5) 0.9558(3) 0.1456(3)
H32 H 0.2646(5) 0.9298(3) 0.0655(3)
H33 H 0.1647(5) 0.8793(3) 0.1110(3)
C33 C 0.3846(4) 0.7920(3) 0.0985(2)
C34 C 0.4789(5) 0.7958(3) 0.0441(2)
H34 H 0.5287(5) 0.8435(3) 0.0379(2)
C35 C 0.5032(5) 0.7320(3) -0.0013(2)
H35 H 0.5693(5) 0.7356(3) -0.0385(2)
C36 C 0.4331(5) 0.6626(3) 0.0067(3)
H36 H 0.4498(5) 0.6183(3) -0.0252(3)
C37 C 0.3386(5) 0.6579(3) 0.0609(3)
H37 H 0.2881(5) 0.6105(3) 0.0669(3)
C38 C 0.3166(5) 0.7220(3) 0.1067(2)
H38 H 0.2533(5) 0.7175(3) 0.1453(2)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
|
1100463.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-14 17:31:13 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277831 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/04/1100463.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_1100463
loop_
_publ_author_name
'Boche, Gernot'
'Andrews, Phil'
'Harms, Klaus'
'Marsch, Michael'
'Rangappa, Kanchugarakoppal S.'
'Schimeczek, Michael'
'Willeke, Christoph'
_publ_contact_author
;
Gernot Boche
Fachbereich Chemie der Universit\"at
Philipps Universit\"at Marburg
Hans-Meerwein-Str.
D-35032 Marburg
Germany
;
_publ_contact_author_fax '049 6421 288917 '
_publ_contact_author_phone '049 6421 282030 '
_publ_section_title
;
Crystal and Electronic Structure of Stable Nitrenium Ions. A Comparison
with Structurally Related Carbenes
;
_journal_coden_ASTM JACSAT
_journal_name_full 'Journal of the American Chemical Society'
_journal_page_first 4925
_journal_page_last 4930
_journal_paper_doi 10.1021/ja9536274
_journal_volume 118
_journal_year 1996
_chemical_formula_sum 'C8 H10 I N3'
_space_group_IT_number 62
_space_group_name_Hall '-P 2ac 2n'
_space_group_name_H-M_alt 'P n m a'
_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'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary patterson
_atom_sites_solution_secondary difmap
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.973(1)
_cell_length_b 6.542(1)
_cell_length_c 17.092(1)
_cell_measurement_reflns_used 25
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 19
_cell_measurement_theta_min 10
_computing_cell_refinement 'CAD4 EXPRESS'
_computing_data_collection 'CAD4 EXPRESS'
_computing_data_reduction 'XCAD4 (Harms, 1993)'
_computing_molecular_graphics SCHAKAL
_computing_publication_material SHELXL-93
_computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature 293(2)
_diffrn_measurement_device 'Enraf Nonius CAD4'
_diffrn_measurement_method Omega-scans
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0000
_diffrn_reflns_av_sigmaI/netI 0.0115
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_k_max 0
_diffrn_reflns_limit_k_min -7
_diffrn_reflns_limit_l_max 0
_diffrn_reflns_limit_l_min -20
_diffrn_reflns_number 966
_diffrn_reflns_theta_max 24.97
_diffrn_reflns_theta_min 2.56
_diffrn_standards_decay_% 0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time 0
_diffrn_standards_number 3
_exptl_absorpt_coefficient_mu 3.144
_exptl_absorpt_correction_T_max 1.000
_exptl_absorpt_correction_T_min 0.450
_exptl_absorpt_correction_type empirical
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.821
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description regular
_exptl_crystal_F_000 528
_exptl_crystal_size_max 0.60
_exptl_crystal_size_mid 0.20
_exptl_crystal_size_min 0.20
_refine_diff_density_max 0.859
_refine_diff_density_min -0.587
_refine_diff_density_rms 0.089
_refine_ls_extinction_coef 0.0146(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method SHELXL
_refine_ls_goodness_of_fit_all 1.048
_refine_ls_goodness_of_fit_obs 1.064
_refine_ls_hydrogen_treatment refall
_refine_ls_matrix_type full
_refine_ls_number_parameters 76
_refine_ls_number_reflns 965
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.105
_refine_ls_restrained_S_obs 1.064
_refine_ls_R_factor_all 0.0355
_refine_ls_R_factor_obs 0.0270
_refine_ls_shift/esd_max 0.000
_refine_ls_shift/esd_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0501P)^2^+0.7602P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_all 0.0815
_refine_ls_wR_factor_obs 0.0732
_reflns_number_observed 850
_reflns_number_total 966
_reflns_observed_criterion >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0501P)^2^+0.7602P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0501P)^2^+0.7602P] where P=(Fo^2^+2Fc^2^)/3'.
Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas
;
_cod_original_formula_sum 'C8 H10 I1 N3'
_cod_database_code 1100463
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,1/2-z
4 -x,1/2+y,-z
5 -x,-y,-z
6 -1/2+x,y,-1/2-z
7 -1/2-x,-1/2+y,-1/2+z
8 x,-1/2-y,z
loop_
_atom_site_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
I1 0.0508(3) 0.0817(3) 0.0431(3) 0.000 -0.00169(12) 0.000
N1 0.050(2) 0.039(2) 0.035(2) 0.000 -0.002(2) 0.000
N2 0.056(2) 0.039(2) 0.036(2) 0.000 0.009(2) 0.000
N3 0.041(2) 0.032(2) 0.038(2) 0.000 0.0052(15) 0.000
C5 0.045(2) 0.026(2) 0.038(2) 0.000 0.005(2) 0.000
C6 0.045(2) 0.036(2) 0.067(3) 0.000 0.005(2) 0.000
C7 0.058(3) 0.035(2) 0.064(3) 0.000 0.028(2) 0.000
C8 0.082(4) 0.029(2) 0.043(3) 0.000 0.022(2) 0.000
C9 0.064(3) 0.029(2) 0.032(2) 0.000 0.000(2) 0.000
C4 0.047(2) 0.022(2) 0.033(2) 0.000 0.002(2) 0.000
C10 0.080(4) 0.076(4) 0.039(3) 0.000 -0.016(3) 0.000
C11 0.040(2) 0.050(3) 0.067(3) 0.000 0.007(2) 0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
I1 I 0.07422(4) 0.2500 0.17175(2) 0.0586(2) Uani 1 d S .
N1 N 0.0183(4) 0.2500 0.6467(2) 0.0413(8) Uani 1 d S .
N2 N -0.1266(5) 0.2500 0.6503(2) 0.0437(8) Uani 1 d S .
N3 N -0.1744(4) 0.2500 0.5772(2) 0.0369(8) Uani 1 d S .
C5 C 0.0689(4) 0.2500 0.5714(3) 0.0363(9) Uani 1 d S .
C6 C 0.2120(5) 0.2500 0.5397(3) 0.0494(11) Uani 1 d S .
H1 H 0.2970(5) 0.2500 0.5709(3) 0.059 Uiso 1 calc SR .
C7 C 0.2191(6) 0.2500 0.4599(3) 0.0523(12) Uani 1 d S .
H2 H 0.3119(6) 0.2500 0.4357(3) 0.063 Uiso 1 calc SR .
C8 C 0.0895(6) 0.2500 0.4134(3) 0.0514(13) Uani 1 d S .
H3 H 0.1008(6) 0.2500 0.3593(3) 0.062 Uiso 1 calc SR .
C9 C -0.0515(5) 0.2500 0.4433(3) 0.0418(10) Uani 1 d S .
H4 H -0.1361(5) 0.2500 0.4119(3) 0.050 Uiso 1 calc SR .
C4 C -0.0582(4) 0.2500 0.5254(2) 0.0341(9) Uani 1 d S .
C10 C 0.1084(7) 0.2500 0.7190(3) 0.0651(15) Uani 1 d S .
H5 H 0.1961(28) 0.3316(60) 0.7112(10) 0.098 Uiso 0.50 calc PR .
H6 H 0.1369(45) 0.1124(8) 0.7315(16) 0.098 Uiso 0.50 calc PR .
H7 H 0.0507(20) 0.3060(68) 0.7611(7) 0.098 Uiso 0.50 calc PR .
C11 C -0.3347(5) 0.2500 0.5619(3) 0.0528(12) Uani 1 d S .
H8 H -0.3825(9) 0.3485(57) 0.5951(22) 0.079 Uiso 0.50 calc PR .
H9 H -0.3746(11) 0.1166(22) 0.5724(30) 0.079 Uiso 0.50 calc PR .
H10 H -0.3523(6) 0.2849(79) 0.5081(8) 0.079 Uiso 0.50 calc PR .
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
I 1.40
N 0.68
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 N2 1.302(6) . ?
N1 C5 1.364(6) . ?
N1 C10 1.476(7) . ?
N2 N3 1.320(5) . ?
N3 C4 1.368(5) . ?
N3 C11 1.462(6) . ?
C5 C4 1.385(6) . ?
C5 C6 1.394(6) . ?
C6 C7 1.366(8) . ?
C7 C8 1.409(7) . ?
C8 C9 1.365(6) . ?
C9 C4 1.405(6) . ?
|
1100464.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-07 15:29:38 +0200 (Mon, 07 Mar 2016) $
#$Revision: 177988 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100464.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_1100464
loop_
_publ_author_name
'Boche, Gernot'
'Andrews, Phil'
'Harms, Klaus'
'Marsch, Michael'
'Rangappa, Kanchugarakoppal S.'
'Schimeczek, Michael'
'Willeke, Christoph'
_publ_contact_author
;
Gernot Boche
Fachbereich Chemie der Universit\"at
Philipps Universit\"at Marburg
Hans-Meerwein-Str.
D-35032 Marburg
Germany
;
_publ_contact_author_fax '049 6421 288917 '
_publ_contact_author_phone '049 6421 282030 '
_publ_section_title
;
Crystal and Electronic Structure of Stable Nitrenium Ions. A Comparison
with Structurally Related Carbenes
;
_journal_coden_ASTM JACSAT
_journal_name_full 'Journal of the American Chemical Society'
_journal_page_first 4925
_journal_page_last 4930
_journal_paper_doi 10.1021/ja9536274
_journal_volume 118
_journal_year 1996
_chemical_formula_sum 'C10 H12 I N3'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_atom_sites_solution_hydrogens difmap
_atom_sites_solution_primary patterson
_atom_sites_solution_secondary difmap
_cell_angle_alpha 90
_cell_angle_beta 105.44(1)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 26.993(4)
_cell_length_b 5.599(1)
_cell_length_c 15.917(2)
_cell_measurement_reflns_used 25
_cell_measurement_temperature 223(2)
_cell_measurement_theta_max 36.5
_cell_measurement_theta_min 21.1
_computing_cell_refinement 'CAD4 EXPRESS'
_computing_data_collection 'CAD4 EXPRESS'
_computing_data_reduction 'XCAD4 (Harms, 1993)'
_computing_molecular_graphics SCHAKAL
_computing_publication_material SHELXL
_computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature 223(2)
_diffrn_measurement_device 'Enraf Nonius CAD4'
_diffrn_measurement_method Omega-scans
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0099
_diffrn_reflns_av_sigmaI/netI 0.0201
_diffrn_reflns_limit_h_max 33
_diffrn_reflns_limit_h_min -32
_diffrn_reflns_limit_k_max 0
_diffrn_reflns_limit_k_min -6
_diffrn_reflns_limit_l_max 0
_diffrn_reflns_limit_l_min -19
_diffrn_reflns_number 2424
_diffrn_reflns_theta_min 2.66
_diffrn_standards_decay_% 0
_diffrn_standards_interval_time 0
_diffrn_standards_number 3
_exptl_absorpt_coefficient_mu 2.729
_exptl_absorpt_correction_T_max 0.838
_exptl_absorpt_correction_T_min 0.621
_exptl_absorpt_correction_type empirical
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.714
_exptl_crystal_description regular
_exptl_crystal_F_000 1152
_exptl_crystal_size_max 0.60
_exptl_crystal_size_mid 0.30
_exptl_crystal_size_min 0.20
_refine_ls_extinction_coef 0.00052(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method SHELXL
_refine_ls_goodness_of_fit_all 1.060
_refine_ls_goodness_of_fit_obs 1.075
_refine_ls_hydrogen_treatment refall
_refine_ls_matrix_type full
_refine_ls_number_parameters 176
_refine_ls_number_reflns 2331
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0302
_refine_ls_R_factor_obs 0.0193
_refine_ls_shift/esd_max 0.003
_refine_ls_shift/esd_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0256P)^2^+2.0092P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_all 0.0522
_refine_ls_wR_factor_obs 0.0485
_reflns_number_observed 1986
_reflns_number_total 2331
_reflns_observed_criterion >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0256P)^2^+2.0092P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0256P)^2^+2.0092P] where P=(Fo^2^+2Fc^2^)/3'.
Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas
;
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_original_formula_sum 'C10 H12 I1 N3'
_cod_database_code 1100464
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
5 -x,-y,-z
6 x,-y,-1/2+z
7 -1/2-x,-1/2-y,-z
8 -1/2+x,-1/2-y,-1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.03929(11) 0.03749(12) 0.04175(11) 0.00356(8) 0.00758(7) 0.00338(8)
N1 0.0264(9) 0.0401(12) 0.0315(10) -0.0052(9) 0.0068(8) -0.0004(9)
N2 0.0317(10) 0.0400(12) 0.0308(10) -0.0007(10) 0.0073(8) -0.0013(10)
N3 0.0282(10) 0.0319(11) 0.0336(10) 0.0002(9) 0.0069(8) 0.0049(9)
C5 0.0313(13) 0.0389(14) 0.0448(15) -0.0090(12) 0.0096(11) -0.0044(11)
C4 0.0316(13) 0.038(2) 0.052(2) -0.0043(12) 0.0162(12) -0.0014(11)
C6 0.042(2) 0.039(2) 0.042(2) -0.0098(13) 0.0105(12) 0.0051(13)
C7 0.0299(12) 0.062(2) 0.0304(12) -0.0086(14) 0.0093(10) -0.0009(13)
C8 0.0321(12) 0.0329(13) 0.0295(11) -0.0028(10) 0.0124(9) 0.0015(10)
C9 0.0383(13) 0.0310(13) 0.0368(13) 0.0025(12) 0.0121(10) 0.0006(12)
C10 0.0342(13) 0.051(2) 0.0413(14) -0.0042(13) 0.0113(11) -0.0080(13)
C11 0.0358(14) 0.064(2) 0.0419(15) 0.0000(14) 0.0083(12) 0.0136(15)
C12 0.063(2) 0.044(2) 0.047(2) 0.0151(15) 0.0193(14) 0.020(2)
C13 0.052(2) 0.0311(14) 0.053(2) 0.0021(13) 0.0255(14) -0.0043(13)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
I1 I 0.442405(6) 0.31679(3) 0.357800(11) 0.04012(8) Uani 1 d . .
N1 N 0.61149(7) -0.1283(4) 0.33119(13) 0.0329(5) Uani 1 d . .
N2 N 0.62097(8) 0.0537(4) 0.38547(13) 0.0344(5) Uani 1 d . .
N3 N 0.58359(7) 0.0444(4) 0.42450(13) 0.0315(4) Uani 1 d . .
C5 C 0.56928(10) -0.2504(5) 0.3346(2) 0.0384(6) Uani 1 d . .
C4 C 0.55112(10) -0.1376(5) 0.3957(2) 0.0396(6) Uani 1 d . .
C6 C 0.58210(12) 0.2218(6) 0.4916(2) 0.0416(6) Uani 1 d . .
C7 C 0.64586(10) -0.1728(6) 0.2741(2) 0.0404(6) Uani 1 d . .
C8 C 0.70048(9) -0.2155(5) 0.3257(2) 0.0307(5) Uani 1 d . .
C9 C 0.73788(10) -0.0544(5) 0.3210(2) 0.0349(5) Uani 1 d . .
C10 C 0.78875(10) -0.0932(6) 0.3653(2) 0.0419(6) Uani 1 d . .
C11 C 0.80195(11) -0.2945(6) 0.4151(2) 0.0475(7) Uani 1 d . .
C12 C 0.76496(13) -0.4564(6) 0.4212(2) 0.0505(8) Uani 1 d . .
C13 C 0.71441(12) -0.4186(5) 0.3765(2) 0.0432(6) Uani 1 d . .
H5 H 0.5576(12) -0.3733(59) 0.2989(20) 0.044(9) Uiso 1 d . .
H4 H 0.5232(14) -0.1638(60) 0.4121(22) 0.056(10) Uiso 1 d . .
H1 H 0.5818(13) 0.1325(65) 0.5456(24) 0.065(11) Uiso 1 d . .
H2 H 0.5497(14) 0.3096(60) 0.4732(22) 0.054(10) Uiso 1 d . .
H3 H 0.6108(15) 0.3255(63) 0.5006(22) 0.060(10) Uiso 1 d . .
H6 H 0.6423(12) -0.0330(63) 0.2334(21) 0.053(9) Uiso 1 d . .
H7 H 0.6317(12) -0.3113(59) 0.2416(21) 0.048(9) Uiso 1 d . .
H8 H 0.7317(11) 0.0728(63) 0.2923(19) 0.044(8) Uiso 1 d . .
H9 H 0.8136(12) 0.0193(64) 0.3575(21) 0.057(9) Uiso 1 d . .
H10 H 0.8368(15) -0.3204(66) 0.4418(25) 0.069(11) Uiso 1 d . .
H11 H 0.7724(12) -0.5726(66) 0.4521(21) 0.047(9) Uiso 1 d . .
H12 H 0.6919(12) -0.5134(65) 0.3798(21) 0.054(10) Uiso 1 d . .
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
I 1.40
N 0.68
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 N2 1.316(3) . ?
N1 C5 1.342(3) . ?
N1 C7 1.483(3) . ?
N2 N3 1.319(3) . ?
N3 C4 1.343(4) . ?
N3 C6 1.467(3) . ?
C5 C4 1.355(4) . ?
C5 H5 0.89(3) . ?
C4 H4 0.87(4) . ?
C6 H1 1.00(4) . ?
C6 H2 0.98(4) . ?
C6 H3 0.95(4) . ?
C7 C8 1.504(3) . ?
C7 H6 1.00(3) . ?
C7 H7 0.95(3) . ?
C8 C9 1.371(4) . ?
C8 C13 1.388(4) . ?
C9 C10 1.384(4) . ?
C9 H8 0.84(3) . ?
C10 C11 1.370(5) . ?
C10 H9 0.95(3) . ?
C11 C12 1.371(5) . ?
C11 H10 0.93(4) . ?
C12 C13 1.377(4) . ?
C12 H11 0.81(4) . ?
C13 H12 0.82(3) . ?
|
1100465.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-05 02:17:19 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177580 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100465.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_1100465
loop_
_publ_author_name
'Krieger, Matthias'
'Gould, Robert O.'
'Harms, Klaus'
'Parsons, Simon'
'Dehnicke, Kurt'
_publ_section_title
;
Zinkorganische Phosphaniminato-Komplexe mit Heterocuban-Struktur
;
_journal_coden_ASTM CHBEAM
_journal_issue 12
_journal_name_full 'Chemische Berichte'
_journal_page_first 1621
_journal_page_last 1625
_journal_paper_doi 10.1002/cber.19961291232
_journal_volume 129
_journal_year 1996
_chemical_formula_sum 'C28 H72 N4 P4 Zn4'
_space_group_IT_number 18
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 18
_symmetry_space_group_name_Hall 'P 2 2ab'
_symmetry_space_group_name_H-M 'P 21 21 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 11.129(1)
_cell_length_b 19.133(2)
_cell_length_c 10.410(1)
_cod_database_code 1100465
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
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Zn1 Zn 0.43017(7) 0.06617(4) 0.79005(8)
P1 P 0.3809(3) 0.12477(11) 1.0777(2)
N1 N 0.4326(5) 0.0659(3) 0.9908(5)
C1 C 0.3634(9) 0.1381(5) 0.6702(9)
H1 H 0.40980 0.18100 0.68350
H2 H 0.38060 0.12220 0.58270
Zn2 Zn 0.61480(8) 0.03985(4) 0.99201(9)
P2 P 0.7036(2) 0.07738(11) 0.7026(2)
N2 N 0.6118(5) 0.0398(3) 0.7909(5)
C2 C 0.2376(10) 0.1572(5) 0.6742(11)
H3 H 0.22140 0.17550 0.76040
H4 H 0.19110 0.11390 0.66570
C3 C 0.1862(10) 0.2093(5) 0.5784(10)
H5 H 0.23420 0.25210 0.58360
H6 H 0.19750 0.19000 0.49200
C4 C 0.0621(11) 0.2283(6) 0.5917(11)
H7 H 0.03000 0.24130 0.50840
H8 H 0.05510 0.26750 0.65030
H9 H 0.01720 0.18890 0.62530
C5 C 0.7368(16) 0.0881(9) 1.0969(15)
H10 H 0.76690 0.12140 1.03300
H11 H 0.68380 0.11620 1.15150
C6 C 0.8272(13) 0.0848(10) 1.1689(16)
H12 H 0.87660 0.05030 1.12370
H13 H 0.79450 0.05940 1.24280
C7 C 0.9143(12) 0.1253(11) 1.2270(16)
H14 H 0.96920 0.14150 1.15970
H15 H 0.87470 0.16670 1.26260
C8 C 0.9781(17) 0.0981(12) 1.3165(18)
H16 H 1.01620 0.13480 1.36600
H17 H 1.03930 0.06830 1.27890
H18 H 0.92710 0.07040 1.37240
C9 C 0.2211(10) 0.1406(6) 1.0573(11)
H19 H 0.20720 0.16280 0.97500
H20 H 0.19270 0.17090 1.12560
H21 H 0.17820 0.09650 1.06060
C10 C 0.3979(11) 0.1084(5) 1.2482(8)
H22 H 0.48250 0.10420 1.26900
H23 H 0.35700 0.06530 1.27060
H24 H 0.36320 0.14680 1.29640
C11 C 0.4514(10) 0.2083(4) 1.0537(9)
H25 H 0.53770 0.20350 1.06350
H26 H 0.42120 0.24130 1.11670
H27 H 0.43320 0.22520 0.96800
C12 C 0.7098(9) 0.1704(4) 0.7267(10)
H28 H 0.72520 0.18030 0.81660
H29 H 0.63370 0.19110 0.70180
H30 H 0.77370 0.19010 0.67470
C13 C 0.6676(11) 0.0667(6) 0.5322(8)
H31 H 0.59090 0.08860 0.51400
H32 H 0.66310 0.01730 0.51170
H33 H 0.72970 0.08840 0.48050
C14 C 0.8582(8) 0.0490(5) 0.7189(13)
H34 H 0.88220 0.05180 0.80830
H35 H 0.90970 0.07890 0.66760
H36 H 0.86560 0.00110 0.68940
N1A* N 0.5674(5) -0.0659(3) 0.9908(5)
Zn1A* Zn 0.56983(7) -0.06617(4) 0.79005(8)
C1A* C 0.6366(9) -0.1381(5) 0.6702(9)
H1A* H 0.59020 -0.18100 0.68350
H2A* H 0.61940 -0.12220 0.58270
C2A* C 0.7624(10) -0.1572(5) 0.6742(11)
H3A* H 0.77860 -0.17550 0.76040
H4A* H 0.80890 -0.11390 0.66570
C3A* C 0.8138(10) -0.2093(5) 0.5784(10)
H5A* H 0.76580 -0.25210 0.58360
H6A* H 0.80250 -0.19000 0.49200
C4A* C 0.9379(11) -0.2283(6) 0.5917(11)
H7A* H 0.97000 -0.24130 0.50840
H8A* H 0.94490 -0.26750 0.65030
H9A* H 0.98280 -0.18890 0.62530
N2A* N 0.3882(5) -0.0398(3) 0.7909(5)
Zn2A* Zn 0.38520(8) -0.03985(4) 0.99201(9)
P1A* P 0.6191(3) -0.12477(11) 1.0777(2)
C9A* C 0.7789(10) -0.1406(6) 1.0573(11)
H19A* H 0.79280 -0.16280 0.97500
H20A* H 0.80730 -0.17090 1.12560
H21A* H 0.82180 -0.09650 1.06060
C10A* C 0.6021(11) -0.1084(5) 1.2482(8)
H22A* H 0.51750 -0.10420 1.26900
H23A* H 0.64300 -0.06530 1.27060
H24A* H 0.63680 -0.14680 1.29640
C11A* C 0.5486(10) -0.2083(4) 1.0537(9)
H25A* H 0.46230 -0.20350 1.06350
H26A* H 0.57880 -0.24130 1.11670
H27A* H 0.56680 -0.22520 0.96800
C5A* C 0.2632(16) -0.0881(9) 1.0969(15)
H10A* H 0.23310 -0.12140 1.03300
H11A* H 0.31620 -0.11620 1.15150
C6A* C 0.1728(13) -0.0848(10) 1.1689(16)
H12A* H 0.12340 -0.05030 1.12370
H13A* H 0.20550 -0.05940 1.24280
C7A* C 0.0857(12) -0.1253(11) 1.2270(16)
H14A* H 0.03080 -0.14150 1.15970
H15A* H 0.12530 -0.16670 1.26260
C8A* C 0.0219(17) -0.0981(12) 1.3165(18)
H16A* H -0.01620 -0.13480 1.36600
H17A* H -0.03930 -0.06830 1.27890
H18A* H 0.07290 -0.07040 1.37240
P2A* P 0.2964(2) -0.07738(11) 0.7026(2)
C12A* C 0.2902(9) -0.1704(4) 0.7267(10)
H28A* H 0.27480 -0.18030 0.81660
H29A* H 0.36630 -0.19110 0.70180
H30A* H 0.22630 -0.19010 0.67470
C13A* C 0.3324(11) -0.0667(6) 0.5322(8)
H31A* H 0.40910 -0.08860 0.51400
H32A* H 0.33690 -0.01730 0.51170
H33A* H 0.27030 -0.08840 0.48050
C14A* C 0.1418(8) -0.0490(5) 0.7189(13)
H34A* H 0.11780 -0.05180 0.80830
H35A* H 0.09030 -0.07890 0.66760
H36A* H 0.13440 -0.00110 0.68940
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
P 1.05
Zn 1.28
|
1100466.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-05 02:17:19 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177580 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100466.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_1100466
loop_
_publ_author_name
'Krieger, Matthias'
'Gould, Robert O.'
'Harms, Klaus'
'Parsons, Simon'
'Dehnicke, Kurt'
_publ_section_title
;
Zinkorganische Phosphaniminato-Komplexe mit Heterocuban-Struktur
;
_journal_coden_ASTM CHBEAM
_journal_issue 12
_journal_name_full 'Chemische Berichte'
_journal_page_first 1621
_journal_page_last 1625
_journal_paper_doi 10.1002/cber.19961291232
_journal_volume 129
_journal_year 1996
_chemical_formula_sum 'C16 H48 N4 P4 Zn4'
_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 11.8556(7)
_cell_length_b 16.3583(11)
_cell_length_c 16.552(2)
_cod_database_code 1100466
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,1/2-z
4 -x,1/2+y,-z
5 -x,-y,-z
6 -1/2+x,y,-1/2-z
7 -1/2-x,-1/2+y,-1/2+z
8 x,-1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Zn1 Zn 0.65792(3) 0.16031(2) 0.46818(2)
P1 P 0.43349(9) 0.25000 0.53672(6)
N1 N 0.5648(3) 0.25000 0.5273(2)
C1 C 0.5929(3) 0.0686(2) 0.4043(2)
H1 H 0.5469(18) 0.0341(9) 0.4397(4)
H2 H 0.6541(3) 0.0360(9) 0.3810(13)
H3 H 0.5458(17) 0.0907(2) 0.3608(10)
Zn2 Zn 0.67634(4) 0.25000 0.62456(3)
P2 P 0.80982(8) 0.07752(5) 0.60546(6)
N2 N 0.7700(2) 0.15873(14) 0.56605(14)
C2 C 0.6424(5) 0.25000 0.7423(3)
H4? H 0.6408(33) 0.30641(13) 0.7622(6)
H5? H 0.7008(19) 0.2192(20) 0.7711(4)
H6? H 0.5688(16) 0.2243(22) 0.7515(4)
Zn3 Zn 0.86922(4) 0.25000 0.51257(3)
P3 P 0.80041(10) 0.25000 0.32575(7)
N3 N 0.7581(3) 0.25000 0.4144(2)
C3 C 1.0375(4) 0.25000 0.5038(3)
H7? H 1.0643(4) 0.1940(3) 0.4954(22)
H8? H 1.0702(4) 0.2718(20) 0.5538(9)
H9? H 1.0605(4) 0.2842(18) 0.4581(14)
C4 C 0.3591(5) 0.25000 0.4422(4)
H10? H 0.2783(17) 0.2576(94) 0.4522(7)
H11? H 0.371(11) 0.1977(36) 0.4146(43)
H12? H 0.3871(91) 0.2947(58) 0.4083(37)
C5 C 0.3775(3) 0.1644(2) 0.5903(3)
H13 H 0.2950(3) 0.1677(11) 0.5909(17)
H14 H 0.4060(22) 0.1648(11) 0.6458(6)
H15 H 0.4009(23) 0.1138(3) 0.5634(11)
C6 C 0.7081(5) 0.0302(3) 0.6698(4)
H16 H 0.7427(14) -0.0166(20) 0.6973(25)
H17 H 0.6441(21) 0.0113(29) 0.6373(6)
H18 H 0.6818(33) 0.0698(10) 0.710(2)
C7 C 0.9329(4) 0.0855(3) 0.6662(3)
H19 H 0.9486(17) 0.0326(6) 0.6916(17)
H20 H 0.9210(11) 0.1269(16) 0.7082(13)
H21 H 0.9970(7) 0.1015(21) 0.6323(5)
C8 C 0.8427(5) -0.0012(3) 0.5338(4)
H22 H 0.8686(41) -0.0501(11) 0.5625(4)
H23 H 0.9022(30) 0.0180(12) 0.4974(19)
H24 H 0.7751(11) -0.0145(22) 0.5024(21)
C9 C 0.6880(5) 0.25000 0.2529(3)
H25? H 0.6280(27) 0.2131(33) 0.2710(21)
H26? H 0.7170(14) 0.2314(41) 0.2005(11)
H27? H 0.6578(39) 0.3055(8) 0.2473(31)
C10 C 0.8868(3) 0.1634(3) 0.3004(2)
H28 H 0.9092(20) 0.1669(10) 0.2435(5)
H29 H 0.8440(9) 0.1130(3) 0.3092(17)
H30 H 0.9543(12) 0.1632(10) 0.3346(12)
Zn1G* Zn 0.65792(3) 0.33969(2) 0.46818(2)
C1G* C 0.5929(3) 0.4314(2) 0.4043(2)
H1G* H 0.5469(18) 0.4659(9) 0.4397(4)
H2G* H 0.6541(3) 0.4640(9) 0.3810(13)
H3G* H 0.5458(17) 0.4093(2) 0.3608(10)
N2G* N 0.7700(2) 0.34127(14) 0.56605(14)
C5G* C 0.3775(3) 0.3356(2) 0.5903(3)
H13G* H 0.2950(3) 0.3323(11) 0.5909(17)
H14G* H 0.4060(22) 0.3352(11) 0.6458(6)
H15G* H 0.4009(23) 0.3862(3) 0.5634(11)
P2G* P 0.80982(8) 0.42248(5) 0.60546(6)
C6G* C 0.7081(5) 0.4698(3) 0.6698(4)
H16G* H 0.7427(14) 0.5166(20) 0.6973(25)
H17G* H 0.6441(21) 0.4887(29) 0.6373(6)
H18G* H 0.6818(33) 0.4302(10) 0.710(2)
C7G* C 0.9329(4) 0.4145(3) 0.6662(3)
H19G* H 0.9486(17) 0.4674(6) 0.6916(17)
H20G* H 0.9210(11) 0.3731(16) 0.7082(13)
H21G* H 0.9970(7) 0.3985(21) 0.6323(5)
C8G* C 0.8427(5) 0.5012(3) 0.5338(4)
H22G* H 0.8686(41) 0.5501(11) 0.5625(4)
H23G* H 0.9022(30) 0.4820(12) 0.4974(19)
H24G* H 0.7751(11) 0.5145(22) 0.5024(21)
C10G* C 0.8868(3) 0.3366(3) 0.3004(2)
H28G* H 0.9092(20) 0.3331(10) 0.2435(5)
H29G* H 0.8440(9) 0.3870(3) 0.3092(17)
H30G* H 0.9543(12) 0.3368(10) 0.3346(12)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
P 1.05
Zn 1.26
|
1100467.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-05 02:17:19 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177580 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100467.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_1100467
loop_
_publ_author_name
'Krieger, Matthias'
'Gould, Robert O.'
'Harms, Klaus'
'Parsons, Simon'
'Dehnicke, Kurt'
_publ_section_title
;
Zinkorganische Phosphaniminato-Komplexe mit Heterocuban-Struktur
;
_journal_coden_ASTM CHBEAM
_journal_issue 12
_journal_name_full 'Chemische Berichte'
_journal_page_first 1621
_journal_page_last 1625
_journal_paper_doi 10.1002/cber.19961291232
_journal_volume 129
_journal_year 1996
_chemical_formula_sum 'C25 H63 I N3 P3 Zn4'
_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 106.02(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.400(3)
_cell_length_b 17.808(4)
_cell_length_c 18.723(4)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_original_formula_sum 'C25 H63 I1 N3 P3 Zn4'
_cod_database_code 1100467
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 0.39393(13) 0.27389(8) 0.15071(7)
Zn1 Zn 0.2266(2) 0.28758(14) 0.23810(11)
C1 C 0.1358(20) 0.1948(12) 0.2282(11)
H1 H 0.1619(20) 0.1663(12) 0.2739(11)
H2 H 0.0586(20) 0.2091(12) 0.2235(11)
C2 C 0.1373(22) 0.1421(13) 0.1618(12)
H3 H 0.0965(22) 0.1664(13) 0.1159(12)
H4 H 0.2143(22) 0.1358(13) 0.1603(12)
C3 C 0.0883(23) 0.0679(15) 0.1653(13)
H5 H 0.0112(23) 0.0737(15) 0.1668(13)
H6 H 0.1294(23) 0.0428(15) 0.2106(13)
C4 C 0.0911(30) 0.0193(19) 0.0985(16)
H7 H 0.0585(30) -0.0288(19) 0.1027(16)
H8 H 0.1674(30) 0.0127(19) 0.0973(16)
H9 H 0.0492(30) 0.0435(19) 0.0536(16)
Zn2 Zn 0.3092(2) 0.42950(14) 0.15436(12)
C5 C 0.2791(20) 0.4698(13) 0.0495(11)
H10 H 0.2834(20) 0.4271(13) 0.0183(11)
H11 H 0.2014(20) 0.4861(13) 0.0350(11)
C6 C 0.3415(24) 0.5280(16) 0.0282(13)
H12 H 0.4206(24) 0.5153(16) 0.0447(13)
H13 H 0.3308(24) 0.5739(16) 0.0533(13)
C7 C 0.3084(20) 0.5426(12) -0.0570(11)
H14 H 0.3275(20) 0.4992(12) -0.0822(11)
H15 H 0.228(2) 0.5505(12) -0.0749(11)
C8 C 0.3687(31) 0.6104(19) -0.0740(17)
H16 H 0.3478(31) 0.6187(19) -0.1267(17)
H17 H 0.4482(31) 0.6024(19) -0.0565(17)
H18 H 0.3486(31) 0.6535(19) -0.0497(17)
Zn3 Zn 0.4851(2) 0.34857(15) 0.29476(12)
C9 C 0.6384(19) 0.3112(13) 0.3402(11)
H19 H 0.6750(19) 0.3479(13) 0.3772(11)
H20 H 0.6309(19) 0.2658(13) 0.3669(11)
C10 C 0.7175(26) 0.2939(18) 0.2964(15)
H21 H 0.7460(26) 0.3412(18) 0.2834(15)
H22 H 0.6752(26) 0.2706(18) 0.2504(15)
C11 C 0.8265(36) 0.2396(23) 0.3336(21)
H23 H 0.8044(36) 0.1941(23) 0.3543(21)
H24 H 0.8669(36) 0.2265(23) 0.2978(21)
C12 C 0.8826(37) 0.2817(23) 0.3829(21)
H25 H 0.9501(37) 0.2564(23) 0.4096(21)
H26 H 0.8396(37) 0.2946(23) 0.4166(21)
H27 H 0.9015(37) 0.3266(23) 0.3606(21)
Zn4 Zn 0.2876(2) 0.43446(13) 0.30646(11)
C13 C 0.2460(19) 0.5013(12) 0.3806(11)
H28 H 0.1732(19) 0.4843(12) 0.3839(11)
H29 H 0.2988(19) 0.4903(12) 0.4283(11)
C14 C 0.2394(24) 0.5821(15) 0.3746(13)
H30 H 0.1830(24) 0.5940(15) 0.3287(13)
H31 H 0.3107(24) 0.5998(15) 0.3690(13)
C15 C 0.2128(22) 0.6287(13) 0.4364(12)
H32 H 0.1399(22) 0.6143(13) 0.4418(12)
H33 H 0.2685(22) 0.6189(13) 0.4832(12)
C16 C 0.2125(24) 0.7113(15) 0.4179(14)
H34 H 0.1957(24) 0.7401(15) 0.4568(14)
H35 H 0.1567(24) 0.7208(15) 0.3718(14)
H36 H 0.2850(24) 0.7255(15) 0.4132(14)
N1 N 0.4154(13) 0.4483(9) 0.2539(7)
P1 P 0.4944(5) 0.5218(3) 0.2697(3)
C17 C 0.5584(18) 0.5373(13) 0.3657(10)
H37 H 0.5951(92) 0.5853(34) 0.3724(11)
H38 H 0.6125(78) 0.4985(43) 0.3846(19)
H39 H 0.5021(23) 0.5365(70) 0.3921(14)
C18 C 0.6067(21) 0.5205(15) 0.2278(13)
H40 H 0.6580(64) 0.4809(51) 0.2492(56)
H41 H 0.6453(73) 0.5678(31) 0.2361(65)
H42 H 0.5775(25) 0.5121(78) 0.1753(18)
C19 C 0.4243(21) 0.6056(14) 0.2363(12)
H43 H 0.415(10) 0.6096(39) 0.1838(18)
H44 H 0.4673(55) 0.6475(14) 0.2612(54)
H45 H 0.3519(46) 0.6057(34) 0.2455(67)
N2 N 0.3503(13) 0.3244(8) 0.3294(7)
P2 P 0.3583(5) 0.2883(3) 0.4079(3)
C20 C 0.4621(20) 0.3318(13) 0.4777(11)
H46 H 0.4648(77) 0.3092(51) 0.5247(15)
H47 H 0.4453(58) 0.3843(20) 0.4792(48)
H48 H 0.5334(24) 0.3258(62) 0.4676(40)
C21 C 0.4005(19) 0.1898(12) 0.4143(11)
H49 H 0.3393(34) 0.1596(13) 0.3862(52)
H50 H 0.4207(95) 0.1743(21) 0.4654(13)
H51 H 0.4638(60) 0.1838(15) 0.3947(59)
C22 C 0.2367(20) 0.2907(14) 0.4362(12)
H52 H 0.2517(33) 0.2709(66) 0.4857(30)
H53 H 0.1800(39) 0.2608(58) 0.4031(43)
H54 H 0.2110(59) 0.3416(16) 0.4356(66)
N3 N 0.1863(13) 0.3939(9) 0.2019(8)
P3 P 0.0622(5) 0.4159(3) 0.1641(3)
C23 C -0.0350(19) 0.3886(13) 0.2168(11)
H55 H -0.0232(70) 0.3368(23) 0.2310(57)
H56 H -0.1106(19) 0.3955(64) 0.1866(26)
H57 H -0.0223(70) 0.4193(47) 0.2605(36)
C24 C 0.0101(22) 0.3698(14) 0.0766(12)
H58 H -0.0676(39) 0.3824(64) 0.0558(38)
H59 H 0.017(11) 0.3165(14) 0.0836(16)
H60 H 0.0523(81) 0.3858(62) 0.0434(28)
C25 C 0.0416(22) 0.5139(13) 0.1489(12)
H61 H -0.0372(22) 0.5242(15) 0.1304(67)
H62 H 0.0793(91) 0.5302(18) 0.1132(55)
H63 H 0.0715(98) 0.5402(14) 0.1949(19)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
I 1.40
N 0.68
P 1.05
Zn 1.25
|
1100468.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-10 18:29:17 +0200 (Thu, 10 Mar 2016) $
#$Revision: 178094 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100468.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_1100468
loop_
_publ_author_name
'Boche, G.'
'Rangappa, K.'
'Harms, K.'
'Marsch, M.'
_publ_section_title
;
Crystal structure of 1-benzyl-3-methyl-1,2,3-triazolium Perchlorate,
(C~6~H~5~)(N~3~C~3~H~7~)^+^ ClO~4~^-^
;
_journal_coden_ASTM ZEKRDZ
_journal_issue 8
_journal_name_full 'Zeitschrift f\"ur Kristallographie'
_journal_page_first 581
_journal_page_last 582
_journal_paper_doi 10.1524/zkri.1996.211.8.581
_journal_volume 211
_journal_year 1996
_chemical_formula_sum 'C9 H12 Cl N3 O4'
_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 113.510(7)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 14.441(1)
_cell_length_b 5.973(4)
_cell_length_c 14.522(1)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_original_formula_sum 'C9 H12 Cl1 N3 O4'
_cod_database_code 1100468
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 0.84334(5) 0.00662(11) 0.05482(5)
O1 O 0.7582(2) -0.0361(5) 0.0779(2)
O2 O 0.9098(2) -0.1787(5) 0.0763(2)
O3 O 0.8962(2) 0.1874(6) 0.1142(3)
O4 O 0.8096(3) 0.0583(7) -0.0472(2)
N1 N 1.1726(2) 0.2671(4) 0.2015(2)
N2 N 1.26831(15) 0.2768(4) 0.2344(2)
N3 N 1.3074(2) 0.0998(4) 0.2871(2)
C1 C 1.2314(2) -0.0542(7) 0.2941(3)
C2 C 1.1345(2) 0.0657(6) 0.2325(3)
C3 C 1.1091(3) 0.4397(6) 0.1366(3)
C4 C 1.4131(2) 0.0659(4) 0.3322(2)
C5 C 1.4493(2) -0.1376(5) 0.3793(2)
C6 C 1.5519(2) -0.1735(6) 0.4231(2)
C7 C 1.6182(2) -0.0109(6) 0.4208(2)
C8 C 1.5818(2) 0.1901(6) 0.3749(2)
C9 C 1.4792(2) 0.2304(5) 0.3301(2)
H1 H 1.2396(28) -0.1805(78) 0.2660(28)
H2 H 1.2402(27) -0.0592(60) 0.3634(29)
H3 H 1.0935(25) -0.0089(51) 0.1717(27)
H4 H 1.0976(23) 0.1085(58) 0.2706(23)
H5 H 1.4041(21) -0.2429(48) 0.380(2)
H6 H 1.5774(26) -0.3083(61) 0.4542(24)
H7 H 1.6807(26) -0.0267(51) 0.4468(24)
H8 H 1.6276(25) 0.3053(56) 0.3764(23)
H9 H 1.4551(19) 0.3637(48) 0.3005(19)
H10 H 1.0659(36) 0.5091(68) 0.1575(34)
H11 H 1.0594(29) 0.3625(69) 0.0775(28)
H12 H 1.1503(29) 0.5387(62) 0.1153(27)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
|
1100469.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-10 18:34:45 +0200 (Thu, 10 Mar 2016) $
#$Revision: 178095 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100469.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_1100469
loop_
_publ_author_name
'Boche, G.'
'Willeke, C.'
'Marsch, M.'
'Harms, K.'
_publ_section_title
;
Crystal structure of 1,3-dibenzyl-1,2,3-triazolium iodide,
(C~6~H~5~CH~2~)~2~(C~2~H~2~N~3~)^+^I^-^
;
_journal_coden_ASTM ZEKRDZ
_journal_issue 8
_journal_name_full 'Zeitschrift f\"ur Kristallographie'
_journal_page_first 583
_journal_page_last 584
_journal_paper_doi 10.1524/zkri.1996.211.8.583
_journal_volume 211
_journal_year 1996
_chemical_formula_sum 'C16 H16 I N3'
_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 92.51(1)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 9.8760(5)
_cell_length_b 11.023(1)
_cell_length_c 29.415(2)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_original_formula_sum 'C16 H16 I1 N3'
_cod_database_code 1100469
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 0.10585(2) 0.36865(2) 0.29152(1)
I2 I 0.44405(2) 0.64779(2) 0.39967(1)
N1 N 0.0036(2) 0.0863(2) 0.12326(8)
N2 N 0.1314(2) 0.0783(2) 0.13794(8)
N3 N 0.1391(2) 0.1489(2) 0.17384(7)
N4 N -0.4477(3) 0.2719(2) 0.34985(9)
N5 N -0.4045(3) 0.1772(3) 0.32824(9)
N6 N -0.2741(3) 0.1988(2) 0.32467(8)
C1 C -0.0688(3) 0.1599(3) 0.14904(10)
C2 C 0.0191(3) 0.2011(3) 0.18177(10)
C3 C -0.0498(4) 0.0186(4) 0.08292(13)
H1 H -0.0840(4) 0.0765(4) 0.06035(13)
H2 H -0.1257(4) -0.0306(4) 0.09179(13)
C4 C 0.0505(3) -0.0614(3) 0.06152(10)
C5 C 0.0306(4) -0.1848(4) 0.06050(12)
H3 H -0.0440(4) -0.2183(4) 0.07409(12)
C6 C 0.1218(5) -0.2598(4) 0.03918(15)
H4 H 0.1071(5) -0.3431(4) 0.03791(15)
C7 C 0.2327(5) -0.2109(5) 0.02019(14)
H5 H 0.2948(5) -0.2613(5) 0.00664(14)
C8 C 0.2530(4) -0.0900(5) 0.02089(12)
H6 H 0.3282(4) -0.0572(5) 0.00745(12)
C9 C 0.1633(4) -0.0154(4) 0.04131(11)
H7 H 0.1784(4) 0.0679(4) 0.04161(11)
C10 C 0.2703(3) 0.1689(3) 0.19827(9)
H8 H 0.2642(3) 0.2412(3) 0.21686(9)
H9 H 0.3388(3) 0.1833(3) 0.17624(9)
C11 C 0.3147(3) 0.0643(2) 0.22824(8)
C12 C 0.2314(3) 0.0161(3) 0.25999(10)
H10 H 0.1443(3) 0.0468(3) 0.26256(10)
C13 C 0.2761(3) -0.0776(3) 0.28805(11)
H11 H 0.2194(3) -0.1090(3) 0.30952(11)
C14 C 0.4044(4) -0.1245(3) 0.28436(12)
H12 H 0.4338(4) -0.1884(3) 0.30296(12)
C15 C 0.4887(3) -0.0765(3) 0.25301(11)
H13 H 0.5756(3) -0.1076(3) 0.25051(11)
C16 C 0.4445(3) 0.0179(3) 0.22525(10)
H14 H 0.5024(3) 0.0506(3) 0.20436(10)
C17 C -0.3493(3) 0.3527(3) 0.36021(11)
C18 C -0.2357(3) 0.3046(3) 0.34358(10)
C19 C -0.5912(3) 0.2777(4) 0.36132(13)
H15 H -0.6471(3) 0.2421(4) 0.33686(13)
H16 H -0.6181(3) 0.3617(4) 0.36461(13)
C20 C -0.6129(3) 0.2108(3) 0.40473(12)
C21 C -0.6247(4) 0.2724(4) 0.4445(2)
H17 H -0.6211(4) 0.3567(4) 0.4446(2)
C22 C -0.6420(5) 0.2111(5) 0.4846(2)
H18 H -0.6513(5) 0.2540(5) 0.5115(2)
C23 C -0.6456(4) 0.0872(5) 0.4849(2)
H19 H -0.6564(4) 0.0458(5) 0.5121(2)
C24 C -0.6333(4) 0.0236(4) 0.44493(15)
H20 H -0.6359(4) -0.0607(4) 0.44500(15)
C25 C -0.6170(4) 0.0854(4) 0.40503(13)
H21 H -0.6087(4) 0.0426(4) 0.37804(13)
C26 C -0.1860(4) 0.1032(3) 0.30729(12)
H22 H -0.1063(4) 0.1393(3) 0.29472(12)
H23 H -0.2342(4) 0.0581(3) 0.28332(12)
C27 C -0.1445(3) 0.0192(3) 0.34582(12)
C28 C -0.0164(4) 0.0236(4) 0.3655(2)
H24 H 0.0482(4) 0.0752(4) 0.3540(2)
C29 C 0.0161(5) -0.0488(5) 0.4026(2)
H25 H 0.1031(5) -0.0456(5) 0.4160(2)
C30 C -0.0780(5) -0.1258(4) 0.4201(2)
H26 H -0.0551(5) -0.1737(4) 0.4452(2)
C31 C -0.2053(4) -0.1313(3) 0.40024(13)
H27 H -0.2695(4) -0.1833(3) 0.41175(13)
C32 C -0.2377(4) -0.0603(3) 0.36353(12)
H28 H -0.3244(4) -0.0651(3) 0.34997(12)
H29 H -0.1591(39) 0.1721(33) 0.1416(12)
H30 H 0.0160(27) 0.2486(25) 0.2067(9)
H31 H -0.3648(31) 0.4211(29) 0.3746(10)
H32 H -0.1526(33) 0.3318(28) 0.343(1)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
I 1.40
N 0.68
|
1100470.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-26 16:51:25 +0200 (Fri, 26 Feb 2016) $
#$Revision: 177019 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100470.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_1100470
loop_
_publ_author_name
'M\"uller, Achim'
'Marsch, Michael'
'Harms, Klaus'
'Lohrenz, John C. W.'
'Boche, Gernot'
_publ_section_title
;
LiCHCl~2~ · 3 Pyridine, Structure of a Carbenoid with a
Tetrahedral C Atom
;
_journal_coden_ASTM ACIEAY
_journal_issue 1314
_journal_name_full
;
Angewandte Chemie, International Edition in English
;
_journal_page_first 1518
_journal_page_last 1520
_journal_paper_doi 10.1002/anie.199615181
_journal_volume 35
_journal_year 1996
_chemical_formula_sum 'C16 H16 Cl2 Li N3'
_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 91.81(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.713(1)
_cell_length_b 10.728(5)
_cell_length_c 12.731(1)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_original_formula_sum 'C16 H16 Cl2 Li1 N3'
_cod_database_code 1100470
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 0.63681(10) 0.10023(15) 0.25598(9)
Cl2 Cl 0.47247(13) -0.06034(13) 0.33927(12)
C1 C 0.5244(4) 0.0988(4) 0.3456(4)
N1 N 0.3618(3) 0.2085(4) 0.1424(3)
C2 C 0.3826(4) 0.1019(5) 0.0925(4)
C3 C 0.3599(4) 0.0810(5) -0.0114(4)
C4 C 0.3143(4) 0.1745(6) -0.0696(4)
C5 C 0.2929(4) 0.2843(6) -0.0212(4)
C6 C 0.3173(4) 0.2983(5) 0.0850(4)
N2 N 0.4497(2) 0.4060(3) 0.3175(3)
C7 C 0.3954(4) 0.4989(5) 0.3635(5)
C8 C 0.4469(5) 0.6074(5) 0.3857(5)
C9 C 0.5377(7) 0.6255(9) 0.3579(9)
C10 C 0.5917(7) 0.5464(9) 0.3200(8)
C11 C 0.5495(4) 0.4352(6) 0.2976(5)
N3 N 0.2767(3) 0.2048(4) 0.3891(3)
C12 C 0.1803(4) 0.2387(6) 0.3599(5)
C13 C 0.0973(5) 0.2249(8) 0.4211(6)
C14 C 0.1115(5) 0.1739(7) 0.5153(6)
C15 C 0.2089(5) 0.1371(6) 0.5492(4)
C16 C 0.2882(4) 0.1509(5) 0.4826(4)
Li1 Li 0.4056(6) 0.2264(7) 0.3003(5)
H1 H 0.5637(39) 0.1048(43) 0.4053(40)
H2 H 0.4153(4) 0.0367(5) 0.1320(4)
H3 H 0.3754(4) 0.0030(5) -0.0426(4)
H4 H 0.2980(4) 0.1631(6) -0.1423(4)
H5 H 0.2613(4) 0.3509(6) -0.0600(4)
H6 H 0.3015(4) 0.3753(5) 0.1179(4)
H7 H 0.3235(4) 0.4886(5) 0.3797(5)
H8 H 0.4121(5) 0.6707(5) 0.4236(5)
H9 H 0.5666(7) 0.7066(9) 0.3669(9)
H10 H 0.6634(7) 0.5628(9) 0.3063(8)
H11 H 0.5923(4) 0.3740(6) 0.2660(5)
H12 H 0.1693(4) 0.2745(6) 0.2922(5)
H13 H 0.0293(5) 0.2513(8) 0.3973(6)
H14 H 0.0533(5) 0.1629(7) 0.5593(6)
H15 H 0.2207(5) 0.1030(6) 0.6174(4)
H16 H 0.3558(4) 0.1204(5) 0.5035(4)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
Li 1.28
N 0.68
|
1100471.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-06 02:52:29 +0200 (Sun, 06 Mar 2016) $
#$Revision: 177945 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100471.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_1100471
loop_
_publ_author_name
'M\"ohlen, M.'
'Harms, K.'
'Dehnicke, K.'
'Magull, J.'
'Goesmann, H.'
'Fenske, D.'
_publ_section_title
;
Phosphanimin- und Phosphaniminato-Komplexe von Bor. Synthese und
Kristallstrukturen von [BF~3~(Me~3~SiNPEt~3~)], [BCl~2~(NPPh~3~)]~2~,
[BCl~2~(NPEt~3~)]~2~, [B~2~Cl~3~(NPEt~3~)~2~]^+^BCl~4~^-^ und
[B~2~Cl~2~(NPiPr~3~)~3~]^+^BCl~4~^-^
;
_journal_coden_ASTM ZAACAB
_journal_issue 10
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 1692
_journal_page_last 1700
_journal_paper_doi 10.1002/zaac.19966221011
_journal_volume 622
_journal_year 1996
_chemical_formula_sum 'C9 H24 B F3 N P Si'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 109.859(6)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 13.610(1)
_cell_length_b 8.1956(9)
_cell_length_c 14.225(1)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_original_formula_sum 'C9 H24 B1 F3 N1 P1 Si1'
_cod_database_code 1100471
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
B1 B 0.1769(2) 0.1029(4) 0.3507(2)
F1 F 0.0791(1) 0.1702(2) 0.3395(1)
F2 F 0.2337(1) 0.0919(2) 0.4528(1)
F3 F 0.1626(1) -0.0501(2) 0.3077(1)
P1 P 0.1747(1) 0.3775(1) 0.2418(1)
Si1 Si 0.3679(1) 0.1644(1) 0.3166(1)
N1 N 0.2372(1) 0.2169(2) 0.2993(1)
C1 C 0.4589(2) 0.3100(3) 0.4062(2)
C2 C 0.3949(2) 0.1559(4) 0.1966(2)
C3 C 0.3966(2) -0.0433(3) 0.3705(2)
C4 C 0.2546(2) 0.4954(3) 0.1880(1)
C5 C 0.2056(2) 0.6539(3) 0.1378(2)
C6 C 0.1367(2) 0.5130(3) 0.3232(1)
C7 C 0.2263(2) 0.5603(4) 0.4170(2)
C8 C 0.0572(1) 0.3256(3) 0.1400(1)
C9 C 0.0739(2) 0.1921(3) 0.0728(1)
H1 H 0.5305(2) 0.2812(15) 0.4146(11)
H2 H 0.4485(10) 0.3040(16) 0.4702(5)
H3 H 0.4448(10) 0.4201(5) 0.3801(7)
H4 H 0.4608(10) 0.1007(27) 0.2073(5)
H5 H 0.3986(19) 0.2660(4) 0.1729(9)
H6 H 0.3392(10) 0.0967(26) 0.1472(6)
H7 H 0.4698(4) -0.0683(9) 0.3839(13)
H8 H 0.3536(11) -0.1221(4) 0.3236(6)
H9 H 0.3815(14) -0.0481(7) 0.4324(7)
H10 H 0.3207(2) 0.5212(3) 0.2409(1)
H11 H 0.2710(2) 0.4276(3) 0.1385(1)
H12 H 0.2542(6) 0.7100(11) 0.1125(12)
H13 H 0.1895(13) 0.7229(10) 0.1861(4)
H14 H 0.1418(8) 0.6299(4) 0.0830(8)
H15 H 0.1068(2) 0.6124(3) 0.2861(1)
H16 H 0.0820(2) 0.4603(3) 0.3428(1)
H17 H 0.2009(3) 0.6343(17) 0.4568(7)
H18 H 0.2806(6) 0.6135(19) 0.3984(2)
H19 H 0.2545(9) 0.4631(4) 0.4557(7)
H20 H 0.0038(1) 0.2897(3) 0.1675(1)
H21 H 0.0308(1) 0.4235(3) 0.0997(1)
H22 H 0.0082(3) 0.1683(13) 0.0203(17)
H23 H 0.0994(11) 0.0944(6) 0.1120(3)
H24 H 0.1247(9) 0.2238(7) 0.0431(9)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
F 0.64
N 0.68
P 1.05
Si 1.20
|
1100472.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-06 02:52:29 +0200 (Sun, 06 Mar 2016) $
#$Revision: 177945 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100472.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_1100472
loop_
_publ_author_name
'M\"ohlen, M.'
'Harms, K.'
'Dehnicke, K.'
'Magull, J.'
'Goesmann, H.'
'Fenske, D.'
_publ_section_title
;
Phosphanimin- und Phosphaniminato-Komplexe von Bor. Synthese und
Kristallstrukturen von [BF~3~(Me~3~SiNPEt~3~)], [BCl~2~(NPPh~3~)]~2~,
[BCl~2~(NPEt~3~)]~2~, [B~2~Cl~3~(NPEt~3~)~2~]^+^BCl~4~^-^ und
[B~2~Cl~2~(NPiPr~3~)~3~]^+^BCl~4~^-^
;
_journal_coden_ASTM ZAACAB
_journal_issue 10
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 1692
_journal_page_last 1700
_journal_paper_doi 10.1002/zaac.19966221011
_journal_volume 622
_journal_year 1996
_chemical_formula_sum 'C38 H34 B2 Cl8 N2 P2'
_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 96.86(3)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 11.846(2)
_cell_length_b 20.864(5)
_cell_length_c 8.430(4)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 1100472
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 -0.15639(6) 0.56952(3) 0.12823(8)
N1 N -0.0623(2) 0.52415(11) 0.0641(3)
B1 B 0.0640(3) 0.5329(2) 0.0496(4)
Cl1 Cl 0.16270(6) 0.52277(4) 0.24092(8)
Cl2 Cl 0.10235(6) 0.61257(3) -0.03369(9)
C1 C -0.2660(3) 0.52180(15) 0.2009(4)
C2 C -0.3319(3) 0.4839(2) 0.0933(4)
C3 C -0.4156(3) 0.4451(2) 0.1416(5)
C4 C -0.4340(4) 0.4446(2) 0.3017(5)
C5 C -0.3691(4) 0.4824(2) 0.4093(5)
C6 C -0.2853(3) 0.5218(2) 0.3610(4)
C7 C -0.2310(3) 0.62162(14) -0.0204(4)
C8 C -0.3300(3) 0.6515(2) 0.0153(4)
C9 C -0.3916(3) 0.6900(2) -0.0967(5)
C10 C -0.3544(3) 0.6992(2) -0.2446(5)
C11 C -0.2553(3) 0.6701(2) -0.2803(4)
C12 C -0.1926(3) 0.6317(2) -0.1678(4)
C13 C -0.0883(3) 0.61841(15) 0.2878(3)
C14 C -0.0847(3) 0.6849(2) 0.2772(4)
C15 C -0.0249(3) 0.7192(2) 0.3989(5)
C16 C 0.0313(3) 0.6884(2) 0.5305(4)
C17 C 0.0277(3) 0.6227(2) 0.5419(4)
C18 C -0.0320(3) 0.5875(2) 0.4208(4)
C19 C -0.7008(4) 0.6771(3) 0.3083(8)
Cl3 Cl -0.70619(13) 0.75946(7) 0.3350(3)
Cl4 Cl -0.56423(12) 0.64799(7) 0.2948(2)
H1 H -0.3197(3) 0.4844(2) -0.0148(4)
H2 H -0.4600(3) 0.4191(2) 0.0671(5)
H3 H -0.4910(4) 0.4184(2) 0.3357(5)
H4 H -0.3816(5) 0.4817(2) 0.5174(5)
H5 H -0.2420(3) 0.5482(2) 0.4354(4)
H6 H -0.3549(3) 0.6453(2) 0.1160(4)
H7 H -0.4586(3) 0.7099(2) -0.0726(5)
H8 H -0.3965(3) 0.7254(2) -0.3211(5)
H9 H -0.2305(3) 0.6764(2) -0.3811(4)
H10 H -0.1247(3) 0.6125(2) -0.1911(4)
H11 H -0.1226(3) 0.7061(2) 0.1879(4)
H12 H -0.0223(3) 0.7642(2) 0.3925(5)
H13 H 0.0722(3) 0.7125(2) 0.6125(4)
H14 H 0.0657(3) 0.6018(2) 0.6317(4)
H15 H -0.0346(3) 0.5426(2) 0.4283(4)
H16 H -0.7499(4) 0.6657(3) 0.2105(8)
H17 H -0.7312(4) 0.6560(3) 0.3980(8)
N1B* N 0.0623(2) 0.47585(11) -0.0641(3)
P1B* P 0.15639(6) 0.43048(3) -0.12823(8)
C1B* C 0.2660(3) 0.47820(15) -0.2009(4)
C2B* C 0.3319(3) 0.5161(2) -0.0933(4)
C3B* C 0.4156(3) 0.5549(2) -0.1416(5)
C4B* C 0.4340(4) 0.5554(2) -0.3017(5)
C5B* C 0.3691(4) 0.5176(2) -0.4093(5)
C6B* C 0.2853(3) 0.4782(2) -0.3610(4)
H5B* H 0.2420(3) 0.4518(2) -0.4354(4)
H4B* H 0.3816(5) 0.5183(2) -0.5174(5)
H3B* H 0.4910(4) 0.5816(2) -0.3357(5)
H2B* H 0.4600(3) 0.5809(2) -0.0671(5)
H1B* H 0.3197(3) 0.5156(2) 0.0148(4)
C7B* C 0.2310(3) 0.37838(14) 0.0204(4)
C8B* C 0.3300(3) 0.3485(2) -0.0153(4)
C9B* C 0.3916(3) 0.3100(2) 0.0967(5)
C10B* C 0.3544(3) 0.3008(2) 0.2446(5)
C11B* C 0.2553(3) 0.3299(2) 0.2803(4)
C12B* C 0.1926(3) 0.3683(2) 0.1678(4)
H10B* H 0.1247(3) 0.3875(2) 0.1911(4)
H9B* H 0.2305(3) 0.3236(2) 0.3811(4)
H8B* H 0.3965(3) 0.2746(2) 0.3211(5)
H7B* H 0.4586(3) 0.2901(2) 0.0726(5)
H6B* H 0.3549(3) 0.3547(2) -0.1160(4)
C13B* C 0.0883(3) 0.38159(15) -0.2878(3)
C14B* C 0.0847(3) 0.3151(2) -0.2772(4)
C15B* C 0.0249(3) 0.2808(2) -0.3989(5)
C16B* C -0.0313(3) 0.3116(2) -0.5305(4)
C17B* C -0.0277(3) 0.3773(2) -0.5419(4)
C18B* C 0.0320(3) 0.4125(2) -0.4208(4)
H15B* H 0.0346(3) 0.4574(2) -0.4283(4)
H14B* H -0.0657(3) 0.3982(2) -0.6317(4)
H13B* H -0.0722(3) 0.2875(2) -0.6125(4)
H12B* H 0.0223(3) 0.2358(2) -0.3925(5)
H11B* H 0.1226(3) 0.2939(2) -0.1879(4)
B1B* B -0.0640(3) 0.4671(2) -0.0496(4)
Cl1B* Cl -0.16270(6) 0.47723(4) -0.24092(8)
Cl2B* Cl -0.10235(6) 0.38743(3) 0.03369(9)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
Cl 0.99
N 0.68
P 1.05
|
1100473.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-06 02:52:29 +0200 (Sun, 06 Mar 2016) $
#$Revision: 177945 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100473.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_1100473
loop_
_publ_author_name
'M\"ohlen, M.'
'Harms, K.'
'Dehnicke, K.'
'Magull, J.'
'Goesmann, H.'
'Fenske, D.'
_publ_section_title
;
Phosphanimin- und Phosphaniminato-Komplexe von Bor. Synthese und
Kristallstrukturen von [BF~3~(Me~3~SiNPEt~3~)], [BCl~2~(NPPh~3~)]~2~,
[BCl~2~(NPEt~3~)]~2~, [B~2~Cl~3~(NPEt~3~)~2~]^+^BCl~4~^-^ und
[B~2~Cl~2~(NPiPr~3~)~3~]^+^BCl~4~^-^
;
_journal_coden_ASTM ZAACAB
_journal_issue 10
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 1692
_journal_page_last 1700
_journal_paper_doi 10.1002/zaac.19966221011
_journal_volume 622
_journal_year 1996
_chemical_formula_sum 'C12 H30 B2 Cl4 N2 P2'
_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 4
_cell_length_a 12.695(1)
_cell_length_b 11.387(1)
_cell_length_c 14.703(2)
_cod_database_code 1100473
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 -1/2+x,y,-1/2-z
7 -1/2-x,-1/2+y,z
8 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 0.4248(2) -0.0082(3) 0.4709(2)
Cl1 Cl 0.39001(7) -0.06862(7) 0.35502(6)
Cl2 Cl 0.29458(6) 0.03653(7) 0.52398(6)
P1 P 0.51741(6) 0.21814(6) 0.43205(5)
N1 N 0.5075(2) 0.0872(2) 0.4710(2)
C1 C 0.6340(2) 0.2363(3) 0.3638(2)
C2 C 0.6391(3) 0.1534(3) 0.2826(2)
C3 C 0.4029(2) 0.2481(3) 0.3647(2)
C4 C 0.3975(3) 0.3726(3) 0.3257(2)
C5 C 0.5281(2) 0.3263(2) 0.5207(2)
C6 C 0.4320(3) 0.3321(3) 0.5828(2)
H1 H 0.6368(2) 0.3183(3) 0.3415(2)
H2 H 0.6966(2) 0.2231(3) 0.4026(2)
H3 H 0.7082(7) 0.1604(15) 0.2533(9)
H4 H 0.5839(12) 0.1742(13) 0.2390(7)
H5 H 0.6287(18) 0.0725(3) 0.3033(3)
H6 H 0.4007(2) 0.1914(3) 0.3137(2)
H7 H 0.3396(2) 0.2346(3) 0.4026(2)
H8 H 0.3896(17) 0.4292(3) 0.3755(3)
H9 H 0.3371(11) 0.3788(6) 0.2845(12)
H10 H 0.4625(8) 0.3896(8) 0.2921(13)
H11 H 0.5910(2) 0.3085(2) 0.5580(2)
H12 H 0.5389(2) 0.4043(2) 0.4925(2)
H13 H 0.4453(7) 0.3881(14) 0.6321(8)
H14 H 0.4184(10) 0.2542(5) 0.6086(11)
H15 H 0.3705(4) 0.3578(18) 0.5477(4)
B1D* B 0.5752(2) 0.0082(3) 0.5291(2)
Cl1D* Cl 0.60999(7) 0.06862(7) 0.64498(6)
Cl2D* Cl 0.70542(6) -0.03653(7) 0.47602(6)
N1D* N 0.4925(2) -0.0872(2) 0.5290(2)
P1D* P 0.48259(6) -0.21814(6) 0.56795(5)
C1D* C 0.3660(2) -0.2363(3) 0.6362(2)
C2D* C 0.3609(3) -0.1534(3) 0.7174(2)
H3D* H 0.2918(7) -0.1604(15) 0.7467(9)
H4D* H 0.4161(12) -0.1742(13) 0.7610(7)
H5D* H 0.3713(18) -0.0725(3) 0.6967(3)
H1D* H 0.3632(2) -0.3183(3) 0.6585(2)
H2D* H 0.3034(2) -0.2231(3) 0.5974(2)
C3D* C 0.5971(2) -0.2481(3) 0.6353(2)
C4D* C 0.6025(3) -0.3726(3) 0.6743(2)
H8D* H 0.6104(17) -0.4292(3) 0.6245(3)
H9D* H 0.6629(11) -0.3788(6) 0.7155(12)
H10D* H 0.5375(8) -0.3896(8) 0.7079(13)
H6D* H 0.5993(2) -0.1914(3) 0.6863(2)
H7D* H 0.6604(2) -0.2346(3) 0.5974(2)
C5D* C 0.4719(2) -0.3263(2) 0.4793(2)
C6D* C 0.5680(3) -0.3321(3) 0.4172(2)
H13D* H 0.5547(7) -0.3881(14) 0.3679(8)
H14D* H 0.5816(10) -0.2542(5) 0.3914(11)
H15D* H 0.6295(4) -0.3578(18) 0.4523(4)
H11D* H 0.4090(2) -0.3085(2) 0.4420(2)
H12D* H 0.4611(2) -0.4043(2) 0.5075(2)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
Cl 0.99
N 0.68
P 1.05
|
1100474.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-06 02:52:29 +0200 (Sun, 06 Mar 2016) $
#$Revision: 177945 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100474.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_1100474
loop_
_publ_author_name
'M\"ohlen, M.'
'Harms, K.'
'Dehnicke, K.'
'Magull, J.'
'Goesmann, H.'
'Fenske, D.'
_publ_section_title
;
Phosphanimin- und Phosphaniminato-Komplexe von Bor. Synthese und
Kristallstrukturen von [BF~3~(Me~3~SiNPEt~3~)], [BCl~2~(NPPh~3~)]~2~,
[BCl~2~(NPEt~3~)]~2~, [B~2~Cl~3~(NPEt~3~)~2~]^+^BCl~4~^-^ und
[B~2~Cl~2~(NPiPr~3~)~3~]^+^BCl~4~^-^
;
_journal_coden_ASTM ZAACAB
_journal_issue 10
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 1692
_journal_page_last 1700
_journal_paper_doi 10.1002/zaac.19966221011
_journal_volume 622
_journal_year 1996
_chemical_formula_sum 'C12 H30 B3 Cl7 N2 P2'
_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 13.093(2)
_cell_length_b 16.198(4)
_cell_length_c 24.107(4)
_cod_database_code 1100474
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 -1/2+x,y,-1/2-z
7 -1/2-x,-1/2+y,z
8 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 0.3349(2) 0.1405(1) 0.3601(1)
C2 C 0.2385(2) 0.0934(2) 0.3769(1)
C3 C 0.2036(2) 0.2699(1) 0.3128(1)
C4 C 0.2111(2) 0.3253(2) 0.3642(1)
C5 C 0.4260(2) 0.2741(1) 0.2978(1)
C6 C 0.4246(2) 0.3342(2) 0.2492(1)
C7 C 0.1813(2) -0.0442(1) 0.1254(1)
C8 C 0.0794(2) -0.0026(2) 0.1365(1)
C9 C 0.3969(2) -0.0359(1) 0.1029(1)
C10 C 0.4901(2) 0.0121(4) 0.0822(1)
C11 C 0.2590(2) 0.0895(1) 0.0551(1)
C12 C 0.2478(2) 0.0404(2) 0.0010(1)
B1 B 0.3577(2) 0.0741(1) 0.2247(1)
B2 B 0.2620(2) 0.1590(1) 0.1911(1)
B3 B 0.4263(2) 0.2145(2) 0.5161(1)
Cl1 Cl 0.3244(1) -0.0240(1) 0.2597(1)
Cl2 Cl 0.4997(1) 0.0847(1) 0.2237(1)
Cl3 Cl 0.1847(1) 0.2352(1) 0.1612(1)
Cl4 Cl 0.2863(1) 0.2031(1) 0.5090(1)
Cl5 Cl 0.4892(1) 0.1156(1) 0.5008(1)
Cl6 Cl 0.4575(1) 0.2472(1) 0.5882(1)
Cl7 Cl 0.4707(1) 0.2953(1) 0.4666(1)
P1 P 0.3160(1) 0.2085(1) 0.3023(1)
P2 P 0.2852(1) 0.0261(1) 0.1138(1)
N1 N 0.3024(1) 0.1526(1) 0.2463(1)
N2 N 0.3052(1) 0.0860(1) 0.1676(1)
H1 H 0.3885(2) 0.1007(1) 0.3507(1)
H2 H 0.3588(2) 0.1729(1) 0.3919(1)
H3 H 0.1906(6) 0.1311(3) 0.3942(7)
H4 H 0.2563(3) 0.0499(8) 0.4029(6)
H5 H 0.2073(8) 0.0692(10) 0.3442(2)
H6 H 0.1924(2) 0.3045(1) 0.2800(1)
H7 H 0.1445(2) 0.2333(1) 0.3168(1)
H8 H 0.1477(5) 0.3555(8) 0.3688(4)
H9 H 0.2670(9) 0.3640(7) 0.3596(3)
H10 H 0.2233(13) 0.2915(2) 0.3968(1)
H11 H 0.4317(2) 0.3058(1) 0.3323(1)
H12 H 0.4871(2) 0.2394(1) 0.2948(1)
H13 H 0.4875(7) 0.3658(9) 0.2488(5)
H14 H 0.3670(9) 0.3715(8) 0.2530(5)
H15 H 0.4182(16) 0.3036(2) 0.2147(1)
H16 H 0.1742(2) -0.0798(1) 0.0927(1)
H17 H 0.1982(2) -0.0797(1) 0.1570(1)
H18 H 0.0273(3) -0.0443(2) 0.1422(8)
H19 H 0.0609(7) 0.0316(9) 0.1050(3)
H20 H 0.0848(4) 0.0316(9) 0.1694(5)
H21 H 0.4147(2) -0.0631(1) 0.1379(1)
H22 H 0.3807(2) -0.0791(1) 0.0759(1)
H23 H 0.5488(4) -0.0244(4) 0.0808(8)
H24 H 0.5042(9) 0.0576(8) 0.1073(5)
H25 H 0.4764(6) 0.0336(10) 0.0454(4)
H26 H 0.1958(2) 0.1204(1) 0.0618(1)
H27 H 0.3144(2) 0.1297(1) 0.0507(1)
H28 H 0.2389(14) 0.0782(2) -0.0299(1)
H29 H 0.1887(8) 0.0044(8) 0.0035(3)
H30 H 0.3086(6) 0.0073(9) -0.0050(4)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.78
Cl 0.99
N 0.68
P 1.05
|
1100475.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-06 02:52:29 +0200 (Sun, 06 Mar 2016) $
#$Revision: 177945 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100475.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_1100475
loop_
_publ_author_name
'M\"ohlen, M.'
'Harms, K.'
'Dehnicke, K.'
'Magull, J.'
'Goesmann, H.'
'Fenske, D.'
_publ_section_title
;
Phosphanimin- und Phosphaniminato-Komplexe von Bor. Synthese und
Kristallstrukturen von [BF~3~(Me~3~SiNPEt~3~)], [BCl~2~(NPPh~3~)]~2~,
[BCl~2~(NPEt~3~)]~2~, [B~2~Cl~3~(NPEt~3~)~2~]^+^BCl~4~^-^ und
[B~2~Cl~2~(NPiPr~3~)~3~]^+^BCl~4~^-^
;
_journal_coden_ASTM ZAACAB
_journal_issue 10
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 1692
_journal_page_last 1700
_journal_paper_doi 10.1002/zaac.19966221011
_journal_volume 622
_journal_year 1996
_chemical_formula_sum 'C28 H65 B3 Cl8 N3 P3'
_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 19.765(4)
_cell_length_b 8.602(2)
_cell_length_c 26.127(5)
_cod_database_code 1100475
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,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
B1 B 0.9306(3) 0.1081(5) 0.7471(2)
Cl1 Cl 0.9232(1) 0.3254(1) 0.7478(1)
Cl2 Cl 0.8428(1) 0.0250(1) 0.7448(1)
N1 N 0.9764(2) 0.0426(5) 0.7896(1)
C1 C 0.8854(3) 0.0240(7) 0.8721(2)
C2 C 0.8594(4) 0.1895(8) 0.8728(2)
C3 C 0.8707(4) -0.0567(9) 0.9242(2)
C4 C 1.0011(3) -0.1932(6) 0.8567(2)
C5 C 0.9518(4) -0.3069(7) 0.8318(2)
C6 C 1.0264(4) -0.2497(9) 0.9095(2)
C7 C 1.0316(3) 0.1324(6) 0.8856(1)
C8 C 1.0209(4) 0.1374(9) 0.9441(2)
C9 C 1.0320(4) 0.2972(7) 0.8644(2)
P1 P 0.9726(1) 0.0056(2) 0.8510(1)
N2 N 0.9795(2) 0.0447(5) 0.7067(1)
P2 P 0.9816(1) 0.0100(2) 0.6453(1)
C10 C 0.8974(3) 0.0336(7) 0.6189(2)
C11 C 0.8719(4) 0.2001(9) 0.6196(2)
C12 C 0.8900(4) -0.0395(10) 0.5647(2)
C13 C 1.0103(3) -0.1907(6) 0.6404(1)
C14 C 0.9549(4) -0.3017(8) 0.6599(2)
C15 C 1.0414(4) -0.2453(9) 0.5900(2)
C16 C 1.0446(3) 0.1341(6) 0.6158(1)
C17 C 1.0432(4) 0.2988(8) 0.6380(2)
C18 C 1.0431(4) 0.1407(9) 0.5566(2)
B2 B 1.0256(3) -0.0088(5) 0.7489(2)
N3 N 1.0861(2) -0.0776(4) 0.7501(2)
P3 P 1.1632(1) -0.1144(1) 0.7531(1)
C19 C 1.1793(3) -0.3228(5) 0.7565(2)
C20 C 1.1542(5) -0.3955(9) 0.8067(2)
C21 C 1.1518(5) -0.4074(9) 0.7097(3)
C22 C 1.2006(3) -0.0328(7) 0.8119(2)
C23 C 1.2732(4) -0.0823(10) 0.8234(2)
C24 C 1.1935(4) 0.1439(8) 0.8147(2)
C25 C 1.2086(3) -0.0466(6) 0.6956(2)
C26 C 1.2811(4) -0.1045(11) 0.6890(2)
C27 C 1.2047(4) 0.1293(9) 0.6889(2)
B3 B 0.8166(4) 0.4938(8) 0.4945(2)
Cl3 Cl 0.9049(1) 0.5067(2) 0.5192(1)
Cl4 Cl 0.8056(1) 0.6482(2) 0.4462(1)
Cl5 Cl 0.7543(1) 0.5203(2) 0.5450(1)
Cl6 Cl 0.8050(1) 0.3025(2) 0.4655(1)
C28 C 1.1991(5) 0.5310(12) 0.5084(3)
Cl7 Cl 1.1152(2) 0.5064(3) 0.4827(1)
Cl8 Cl 1.1992(1) 0.5011(3) 0.5735(1)
H1 H 0.8575(3) -0.0322(7) 0.8461(2)
H2 H 0.8693(34) 0.2499(83) 0.8460(24)
H3 H 0.8118(40) 0.1859(74) 0.8806(23)
H4 H 0.8860(36) 0.2517(80) 0.8973(24)
H5 H 0.8854(33) -0.1802(78) 0.9257(22)
H6 H 0.8873(35) 0.0061(77) 0.9496(26)
H7 H 0.8193(37) -0.0802(70) 0.9277(22)
H8 H 1.0422(3) -0.1979(6) 0.8344(2)
H9 H 0.9267(30) -0.2656(72) 0.7981(21)
H10 H 0.9695(30) -0.4155(79) 0.8344(20)
H11 H 0.9134(35) -0.3245(69) 0.8544(22)
H12 H 1.0676(37) -0.1949(77) 0.9198(22)
H13 H 0.9888(32) -0.2558(73) 0.9333(23)
H14 H 1.0414(32) -0.3552(87) 0.9046(22)
H15 H 1.0779(3) 0.0891(6) 0.8798(1)
H16 H 1.0199(31) 0.0266(80) 0.9575(24)
H17 H 1.0651(35) 0.1890(74) 0.9596(23)
H18 H 0.9795(33) 0.1870(74) 0.9554(23)
H19 H 1.0395(28) 0.2941(61) 0.8314(20)
H20 H 0.9927(36) 0.3647(73) 0.8732(21)
H21 H 1.0630(33) 0.3611(69) 0.8802(21)
H22 H 0.8664(3) -0.0265(7) 0.6418(2)
H23 H 0.8728(33) 0.2447(78) 0.6545(25)
H24 H 0.8884(35) 0.2728(81) 0.5951(25)
H25 H 0.8197(40) 0.1827(73) 0.6068(23)
H26 H 0.9055(34) -0.1471(83) 0.5623(23)
H27 H 0.8453(40) -0.0126(71) 0.5541(24)
H28 H 0.9127(34) 0.0291(75) 0.5388(26)
H29 H 1.0477(3) -0.1997(6) 0.6661(1)
H30 H 0.9331(34) -0.2500(78) 0.6889(22)
H31 H 0.9189(34) -0.3106(72) 0.6323(23)
H32 H 0.9780(33) -0.3992(79) 0.6779(21)
H33 H 1.0801(34) -0.1782(76) 0.5753(22)
H34 H 1.0537(34) -0.3499(84) 0.5913(21)
H35 H 1.0045(29) -0.2494(71) 0.5590(22)
H36 H 1.0895(3) 0.0894(6) 0.6253(1)
H37 H 1.0456(30) 0.3068(67) 0.6813(21)
H38 H 1.0791(36) 0.3426(81) 0.6267(24)
H39 H 0.9994(40) 0.3489(78) 0.6280(24)
H40 H 1.0444(32) 0.0254(84) 0.5419(26)
H41 H 1.0104(36) 0.2160(81) 0.5445(24)
H42 H 1.0827(38) 0.1912(81) 0.5454(25)
H43 H 1.2296(3) -0.3362(6) 0.7559(2)
H44 H 1.1703(38) -0.3544(86) 0.8379(27)
H45 H 1.1165(48) -0.4184(99) 0.7878(30)
H46 H 1.1686(39) -0.5362(97) 0.8000(24)
H47 H 1.1551(50) -0.376(11) 0.6833(31)
H48 H 1.1718(45) -0.506(10) 0.7074(28)
H49 H 1.0938(45) -0.4012(88) 0.7028(2)
H50 H 1.1727(3) -0.0745(7) 0.8407(2)
H51 H 1.2737(35) -0.1951(88) 0.8264(24)
H52 H 1.3070(38) -0.0190(78) 0.7964(25)
H53 H 1.2875(34) -0.0419(72) 0.8594(25)
H54 H 1.1536(42) 0.1792(74) 0.8007(23)
H55 H 1.2005(29) 0.1632(63) 0.8529(21)
H56 H 1.2312(34) 0.1902(68) 0.7880(24)
H57 H 1.1830(3) -0.0908(6) 0.6660(2)
H58 H 1.2746(37) -0.2248(88) 0.6867(24)
H59 H 1.3019(36) -0.0723(84) 0.6598(26)
H60 H 1.3182(35) -0.0588(77) 0.7212(23)
H61 H 1.1527(40) 0.1626(76) 0.6995(23)
H62 H 1.2365(40) 0.1795(81) 0.7057(25)
H63 H 1.2084(32) 0.1655(73) 0.6575(24)
H64 H 1.2302(5) 0.4563(12) 0.4918(3)
H65 H 1.2154(5) 0.6374(12) 0.5008(3)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
Cl 0.99
N 0.68
P 1.05
|
1100476.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-01 06:27:04 +0200 (Tue, 01 Mar 2016) $
#$Revision: 177074 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100476.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_1100476
loop_
_publ_author_name
'Kunkel, Frank'
'Harms, Klaus'
'Kang, Hak-Chul'
'Massa, Werner'
'Dehnicke, Kurt'
_publ_section_title
;
\"Uber die Reaktion von SbPh~3~ mit S~3~N~2~Cl~2~ Kristallstrukturen
von [xxx] und [(Ph~3~SbCl~2~)~2~·S~4~N~4~] /
On the Reaction of SbPh~3~ with S~3~N~2~Cl~2~. Crystal Structures
of [xxx] and [(Ph~3~SbCl~2~)~2~·S~4~N~4~]
;
_journal_coden_ASTM ZNBSEN
_journal_issue 2
_journal_name_full
;
Zeitschrift f\"ur Naturforschung, B: A Journal of Chemical Sciences
;
_journal_page_first 193
_journal_page_last 198
_journal_paper_doi 10.1515/znb-1997-0208
_journal_volume 52
_journal_year 1997
_chemical_formula_sum 'C18 H15 N2 S2 Sb'
_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 91.09(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.594(1)
_cell_length_b 14.485(3)
_cell_length_c 15.576(2)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_original_formula_sum 'C18 H15 N2 S2 Sb1'
_cod_database_code 1100476
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 0.14532(3) 0.25625(1) 0.07633(1)
C1 C -0.0310(4) 0.3415(2) 0.0055(2)
C2 C -0.0386(5) 0.3355(3) -0.0827(2)
H1 H 0.0385(5) 0.2947(3) -0.1115(2)
C3 C -0.1575(5) 0.3884(3) -0.1298(3)
H2 H -0.1630(5) 0.3833(3) -0.1906(3)
C4 C -0.2671(5) 0.4480(3) -0.0887(3)
H3 H -0.3483(5) 0.4846(3) -0.1211(3)
C5 C -0.2601(6) 0.4553(3) -0.0006(3)
H4 H -0.3349(6) 0.4977(3) 0.0277(3)
C6 C -0.1447(5) 0.4012(3) 0.0467(2)
H5 H -0.1430(5) 0.4048(3) 0.1076(2)
C7 C -0.0553(4) 0.1798(2) 0.1434(2)
C8 C -0.1915(4) 0.1417(2) 0.0936(2)
H6 H -0.1968(4) 0.1527(2) 0.0335(2)
C9 C -0.3191(5) 0.0880(2) 0.1316(3)
H7 H -0.4103(5) 0.0613(2) 0.0971(3)
C10 C -0.3150(5) 0.0728(2) 0.2187(3)
H8 H -0.4043(5) 0.0368(2) 0.2444(3)
C11 C -0.1808(5) 0.1099(2) 0.2684(2)
H9 H -0.1778(5) 0.0995(2) 0.3287(2)
C12 C -0.0500(5) 0.1624(2) 0.2309(2)
H10 H 0.0435(5) 0.1866(2) 0.2654(2)
C13 C 0.2676(4) 0.3231(2) 0.1831(2)
C14 C 0.1662(5) 0.3669(2) 0.2444(2)
H11 H 0.0414(5) 0.3645(2) 0.2398(2)
C15 C 0.2465(5) 0.4140(2) 0.3119(2)
H12 H 0.1769(5) 0.4450(2) 0.3530(2)
C16 C 0.4295(5) 0.4158(3) 0.3196(2)
H13 H 0.4852(5) 0.4485(3) 0.3655(2)
C17 C 0.5295(5) 0.3699(3) 0.2603(3)
H14 H 0.6542(5) 0.3699(3) 0.2665(3)
C18 C 0.4506(5) 0.3239(2) 0.1919(2)
H15 H 0.5209(5) 0.2930(2) 0.1510(2)
S1 S 0.45852(12) 0.22915(6) -0.05551(6)
S2 S 0.22699(12) 0.10333(6) 0.01601(6)
N1 N 0.3609(4) 0.3000(2) -0.0034(2)
N2 N 0.3947(4) 0.1251(2) -0.0490(2)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
S 1.02
Sb 1.46
|
1100477.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-01 06:27:04 +0200 (Tue, 01 Mar 2016) $
#$Revision: 177074 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100477.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_1100477
loop_
_publ_author_name
'Kunkel, Frank'
'Harms, Klaus'
'Kang, Hak-Chul'
'Massa, Werner'
'Dehnicke, Kurt'
_publ_section_title
;
\"Uber die Reaktion von SbPh~3~ mit S~3~N~2~Cl~2~ Kristallstrukturen
von [xxx] und [(Ph~3~SbCl~2~)~2~·S~4~N~4~] /
On the Reaction of SbPh~3~ with S~3~N~2~Cl~2~. Crystal Structures
of [xxx] and [(Ph~3~SbCl~2~)~2~·S~4~N~4~]
;
_journal_coden_ASTM ZNBSEN
_journal_issue 2
_journal_name_full
;
Zeitschrift f\"ur Naturforschung, B: A Journal of Chemical Sciences
;
_journal_page_first 193
_journal_page_last 198
_journal_paper_doi 10.1515/znb-1997-0208
_journal_volume 52
_journal_year 1997
_chemical_formula_sum 'C36 H30 Cl4 N4 S4 Sb2'
_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 105.560(17)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 15.4930(14)
_cell_length_b 10.1769(14)
_cell_length_c 26.2388(14)
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_database_code 1100477
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
5 -x,-y,-z
6 x,-y,-1/2+z
7 -1/2-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
Sb1 Sb 0.12366(2) 0.31636(3) 0.10856(1)
Cl1 Cl 0.13799(8) 0.32050(11) 0.01674(4)
Cl2 Cl 0.09752(9) 0.31351(12) 0.19811(4)
S1 S 0.06917(11) 0.8620(2) 0.23120(7)
S2 S -0.05191(11) 1.05499(19) 0.20192(6)
N1 N 0.0170(4) 0.9581(7) 0.18447(18)
N2 N 0.1190(3) 0.9575(7) 0.2786(2)
C1 C 0.2433(3) 0.2072(5) 0.13585(18)
C2 C 0.2540(3) 0.1201(5) 0.17772(18)
H1 H 0.20710 0.10620 0.19360
C3 C 0.3343(4) 0.0539(6) 0.1959(2)
H2 H 0.34180 -0.00560 0.22410
C4 C 0.4025(4) 0.0741(7) 0.1732(2)
H3 H 0.45690 0.02870 0.18580
C5 C 0.3920(4) 0.1617(7) 0.1314(2)
H4 H 0.43960 0.17600 0.11610
C6 C 0.3124(3) 0.2276(7) 0.1122(2)
H5 H 0.30480 0.28570 0.08340
C7 C 0.1346(3) 0.5217(5) 0.11228(14)
C8 C 0.0898(3) 0.6012(5) 0.06924(17)
H6 H 0.05300 0.56270 0.03850
C9 C 0.1003(3) 0.7350(6) 0.07250(19)
H7 H 0.06940 0.78850 0.04430
C10 C 0.1564(4) 0.7914(6) 0.1174(2)
H8 H 0.16430 0.88300 0.11920
C11 C 0.2004(4) 0.7150(6) 0.1593(2)
H9 H 0.23860 0.75450 0.18930
C12 C 0.1892(3) 0.5806(5) 0.15755(16)
H10 H 0.21830 0.52880 0.18680
C13 C -0.0006(3) 0.2225(6) 0.07982(16)
C14 C -0.0783(4) 0.2884(7) 0.0785(2)
H11 H -0.07650 0.37630 0.08980
C15 C -0.1604(4) 0.2234(10) 0.0603(3)
H12 H -0.21420 0.26880 0.05800
C16 C -0.1628(4) 0.0932(9) 0.0456(2)
H13 H -0.21810 0.04920 0.03470
C17 C -0.0854(4) 0.0276(6) 0.0466(2)
H14 H -0.08750 -0.06050 0.03560
C18 C -0.0026(4) 0.0922(6) 0.0642(2)
H15 H 0.05100 0.04740 0.06540
N2A N -0.1190(3) 0.9575(7) 0.2214(2)
S1A S -0.06917(11) 0.8620(2) 0.26880(7)
N1A N -0.0170(4) 0.9581(7) 0.31553(18)
S2A S 0.05191(11) 1.05499(19) 0.29808(6)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
S 1.02
Sb 1.46
|
1100478.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-01 06:39:47 +0200 (Tue, 01 Mar 2016) $
#$Revision: 177075 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100478.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_1100478
loop_
_publ_author_name
'Krieger, Matthias'
'Harms, Klaus'
'Magull, J\"org'
'Dehnicke, Kurt'
_publ_section_title
;
Phosphanimin- und Phosphaniminato-Komplexe des Zinks. Kristallstrukturen
von [ZnCl~2~(Me~3~SiNP(CH~2~)~4~CMe~3~)]~2~, [ZnI~2~(Me~3~SiNPEt~3~)]~2~,
[ZnI~2~{Me~2~Si(NPEt~3~)~2~}] und [ZnBr(NPMe~3~)]~4~·CH~2~Cl~2~ /
Phosphaneimine and Phosphoraneiminato Complexes of Zinc. Crystal Structures
of [ZnCl~2~(Me~3~SiNP(CH~2~)~4~CMe~3~)]~2~, [ZnI~2~(Me~3~SiNPEt~3~)]~2~,
[Znl~2~{Me~2~Si(NPEt~3~)~2~}], and [ZnBr(NPMe~3~)]~4~·CH~2~Cl~2~
;
_journal_coden_ASTM ZNBSEN
_journal_issue 2
_journal_name_full
;
Zeitschrift f\"ur Naturforschung, B: A Journal of Chemical Sciences
;
_journal_page_first 243
_journal_page_last 250
_journal_paper_doi 10.1515/znb-1997-0218
_journal_volume 52
_journal_year 1997
_chemical_formula_sum 'C22 H52 Cl4 N2 P2 Si2 Zn2'
_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 93.943(14)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 9.033(2)
_cell_length_b 12.179(3)
_cell_length_c 15.916(2)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 1100478
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
Zn1 Zn 0.06560(3) 0.12523(2) 0.98685(2)
P1 P 0.06032(6) 0.24177(5) 1.16075(4)
Si1 Si 0.35203(7) 0.21591(6) 1.08425(4)
Cl1 Cl 0.05723(9) 0.20066(9) 0.86037(4)
N1 N 0.15890(19) 0.20735(15) 1.08458(11)
C1 C 0.4111(3) 0.1778(3) 0.97861(18)
H1 H 0.39120 0.10050 0.96840
H2 H 0.51650 0.19160 0.97640
H3 H 0.35640 0.22130 0.93590
C2 C 0.4465(3) 0.1190(3) 1.16078(18)
H4 H 0.40160 0.04690 1.15410
H5 H 0.43610 0.14510 1.21760
H6 H 0.55090 0.11440 1.15050
Cl2 Cl -0.17268(6) 0.05352(5) 1.00222(5)
C3 C 0.4188(3) 0.3584(3) 1.1078(3)
H7 H 0.38160 0.40730 1.06310
H8 H 0.52640 0.35940 1.11170
H9 H 0.38290 0.38240 1.16090
C4 C -0.0603(3) 0.36070(19) 1.13459(15)
C5 C 0.0393(3) 0.4602(2) 1.1224(2)
H10 H -0.02180 0.52460 1.11080
H11 H 0.09990 0.44680 1.07540
H12 H 0.10300 0.47210 1.17320
C6 C -0.1550(3) 0.3386(2) 1.05300(17)
H13 H -0.21860 0.40130 1.03990
H14 H -0.21570 0.27390 1.06000
H15 H -0.09090 0.32650 1.00740
C7 C -0.1621(3) 0.3835(2) 1.20615(18)
H16 H -0.22320 0.44730 1.19210
H17 H -0.10210 0.39730 1.25800
H18 H -0.22530 0.32030 1.21350
C8 C -0.0500(3) 0.1299(2) 1.19976(16)
H19 H -0.15530 0.14010 1.18250
H20 H -0.01740 0.05920 1.17820
C9 C -0.0245(3) 0.1344(3) 1.29560(18)
H21 H -0.09220 0.18740 1.31890
H22 H -0.04230 0.06210 1.32000
C10 C 0.1342(3) 0.1688(3) 1.31561(18)
H23 H 0.20160 0.10880 1.30320
H24 H 0.15020 0.18760 1.37540
C11 C 0.1638(3) 0.2691(2) 1.26101(16)
H25 H 0.27010 0.27660 1.25330
H26 H 0.12850 0.33640 1.28670
Zn1B* Zn -0.06560(3) -0.12523(2) 1.01315(2)
Cl1B* Cl -0.05723(9) -0.20066(9) 1.13963(4)
N1B* N -0.15890(19) -0.20735(15) 0.91542(11)
P1B* P -0.06032(6) -0.24177(5) 0.83925(4)
C4B* C 0.0603(3) -0.36070(19) 0.86541(15)
C5B* C -0.0393(3) -0.4602(2) 0.8776(2)
H10B* H 0.02180 -0.52460 0.88920
H11B* H -0.09990 -0.44680 0.92460
H12B* H -0.10300 -0.47210 0.82680
C6B* C 0.1550(3) -0.3386(2) 0.94700(17)
H13B* H 0.21860 -0.40130 0.96010
H14B* H 0.21570 -0.27390 0.94000
H15B* H 0.09090 -0.32650 0.99260
C7B* C 0.1621(3) -0.3835(2) 0.79385(18)
H16B* H 0.22320 -0.44730 0.80790
H17B* H 0.10210 -0.39730 0.74200
H18B* H 0.22530 -0.32030 0.78650
C8B* C 0.0500(3) -0.1299(2) 0.80024(16)
H19B* H 0.15530 -0.14010 0.81750
H20B* H 0.01740 -0.05920 0.82180
C9B* C 0.0245(3) -0.1344(3) 0.70440(18)
H21B* H 0.09220 -0.18740 0.68110
H22B* H 0.04230 -0.06210 0.68000
C10B* C -0.1342(3) -0.1688(3) 0.68439(18)
H23B* H -0.20160 -0.10880 0.69680
H24B* H -0.15020 -0.18760 0.62460
C11B* C -0.1638(3) -0.2691(2) 0.73899(16)
H25B* H -0.27010 -0.27660 0.74670
H26B* H -0.12850 -0.33640 0.71330
Si1B* Si -0.35203(7) -0.21591(6) 0.91575(4)
C1B* C -0.4111(3) -0.1778(3) 1.02139(18)
H1B* H -0.39120 -0.10050 1.03160
H2B* H -0.51650 -0.19160 1.02360
H3B* H -0.35640 -0.22130 1.06410
C2B* C -0.4465(3) -0.1190(3) 0.83922(18)
H4B* H -0.40160 -0.04690 0.84590
H5B* H -0.43610 -0.14510 0.78240
H6B* H -0.55090 -0.11440 0.84950
C3B* C -0.4188(3) -0.3584(3) 0.8922(3)
H7B* H -0.38160 -0.40730 0.93690
H8B* H -0.52640 -0.35940 0.88830
H9B* H -0.38290 -0.38240 0.83910
Cl2B* Cl 0.17268(6) -0.05352(5) 0.99778(5)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
P 1.05
Si 1.20
Zn 1.45
|
1100479.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-01 06:39:47 +0200 (Tue, 01 Mar 2016) $
#$Revision: 177075 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100479.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_1100479
loop_
_publ_author_name
'Krieger, Matthias'
'Harms, Klaus'
'Magull, J\"org'
'Dehnicke, Kurt'
_publ_section_title
;
Phosphanimin- und Phosphaniminato-Komplexe des Zinks. Kristallstrukturen
von [ZnCl~2~(Me~3~SiNP(CH~2~)~4~CMe~3~)]~2~, [ZnI~2~(Me~3~SiNPEt~3~)]~2~,
[ZnI~2~{Me~2~Si(NPEt~3~)~2~}] und [ZnBr(NPMe~3~)]~4~·CH~2~Cl~2~ /
Phosphaneimine and Phosphoraneiminato Complexes of Zinc. Crystal Structures
of [ZnCl~2~(Me~3~SiNP(CH~2~)~4~CMe~3~)]~2~, [ZnI~2~(Me~3~SiNPEt~3~)]~2~,
[Znl~2~{Me~2~Si(NPEt~3~)~2~}], and [ZnBr(NPMe~3~)]~4~·CH~2~Cl~2~
;
_journal_coden_ASTM ZNBSEN
_journal_issue 2
_journal_name_full
;
Zeitschrift f\"ur Naturforschung, B: A Journal of Chemical Sciences
;
_journal_page_first 243
_journal_page_last 250
_journal_paper_doi 10.1515/znb-1997-0218
_journal_volume 52
_journal_year 1997
_chemical_formula_sum 'C18 H48 I4 N2 P2 Si2 Zn2'
_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 91.17(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 9.479(2)
_cell_length_b 12.192(2)
_cell_length_c 15.271(2)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 1100479
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
Zn1 Zn 0.04779(8) 1.08256(7) 0.40321(5)
I1 I 0.15684(5) 0.89929(4) 0.47891(3)
I2 I -0.04314(6) 1.01464(5) 0.25384(3)
P1 P 0.3084(2) 1.21871(14) 0.46024(11)
C1 C 0.2847(9) 1.1866(7) 0.5738(5)
H1 H 0.2444(9) 1.1128(7) 0.5785(5)
H2 H 0.3770(9) 1.1860(7) 0.6039(5)
C2 C 0.1882(10) 1.2684(8) 0.6196(5)
H3 H 0.1788(10) 1.2475(8) 0.6805(5)
H4 H 0.0959(10) 1.2681(8) 0.5909(5)
H5 H 0.2286(10) 1.3413(8) 0.6163(5)
C3 C 0.4278(8) 1.1189(6) 0.4179(5)
H6 H 0.5128(8) 1.1169(6) 0.4555(5)
H7 H 0.3833(8) 1.0464(6) 0.4203(5)
C4 C 0.4708(11) 1.1422(9) 0.3234(7)
H8 H 0.5352(11) 1.0856(9) 0.3042(7)
H9 H 0.5170(11) 1.2131(9) 0.3207(7)
H10 H 0.3874(11) 1.1426(9) 0.2855(7)
C5 C 0.4030(8) 1.3470(6) 0.4573(5)
H11 H 0.4107(8) 1.3700(6) 0.3961(5)
H12 H 0.3478(8) 1.4028(6) 0.4876(5)
C6 C 0.5500(8) 1.3434(7) 0.4985(6)
H13 H 0.5934(8) 1.4151(7) 0.4943(6)
H14 H 0.6067(8) 1.2899(7) 0.4680(6)
H15 H 0.5437(8) 1.3227(7) 0.5597(6)
Si1 Si 0.0838(2) 1.3300(2) 0.34797(13)
C7 C -0.1117(9) 1.3149(8) 0.3481(7)
H16 H -0.1441(9) 1.3171(8) 0.4080(7)
H17 H -0.1380(9) 1.2454(8) 0.3216(7)
H18 H -0.1547(9) 1.3745(8) 0.3150(7)
C8 C 0.119(1) 1.4710(7) 0.3941(6)
H19 H 0.2199(10) 1.4846(7) 0.3959(6)
H20 H 0.0825(10) 1.4755(7) 0.4529(6)
H21 H 0.0728(10) 1.5255(7) 0.3572(6)
C9 C 0.1484(10) 1.3260(8) 0.2325(5)
H22 H 0.2502(10) 1.3339(8) 0.2330(5)
H23 H 0.1058(10) 1.3856(8) 0.1992(5)
H24 H 0.1225(10) 1.2565(8) 0.2057(5)
N1 N 0.1595(6) 1.2207(5) 0.4080(4)
Zn1B* Zn -0.04779(8) 0.91744(7) 0.59679(5)
I1B* I -0.15684(5) 1.10071(4) 0.52109(3)
I2B* I 0.04314(6) 0.98536(5) 0.74616(3)
N1B* N -0.1595(6) 0.7793(5) 0.5920(4)
P1B* P -0.3084(2) 0.78129(14) 0.53976(11)
C1B* C -0.2847(9) 0.8134(7) 0.4262(5)
H1B* H -0.2444(9) 0.8872(7) 0.4215(5)
H2B* H -0.3770(9) 0.8140(7) 0.3961(5)
C2B* C -0.1882(10) 0.7316(8) 0.3804(5)
H3B* H -0.1788(10) 0.7525(8) 0.3195(5)
H4B* H -0.0959(10) 0.7319(8) 0.4091(5)
H5B* H -0.2286(10) 0.6587(8) 0.3837(5)
C3B* C -0.4278(8) 0.8811(6) 0.5821(5)
H6B* H -0.5128(8) 0.8831(6) 0.5445(5)
H7B* H -0.3833(8) 0.9536(6) 0.5797(5)
C4B* C -0.4708(11) 0.8578(9) 0.6766(7)
H8B* H -0.5352(11) 0.9144(9) 0.6958(7)
H9B* H -0.5170(11) 0.7869(9) 0.6793(7)
H10B* H -0.3874(11) 0.8574(9) 0.7145(7)
C5B* C -0.4030(8) 0.6530(6) 0.5427(5)
H11B* H -0.4107(8) 0.6300(6) 0.6039(5)
H12B* H -0.3478(8) 0.5972(6) 0.5124(5)
C6B* C -0.5500(8) 0.6566(7) 0.5015(6)
H13B* H -0.5934(8) 0.5849(7) 0.5057(6)
H14B* H -0.6067(8) 0.7101(7) 0.5320(6)
H15B* H -0.5437(8) 0.6773(7) 0.4403(6)
Si1B* Si -0.0838(2) 0.6700(2) 0.65203(13)
C7B* C 0.1117(9) 0.6851(8) 0.6519(7)
H16B* H 0.1441(9) 0.6829(8) 0.5920(7)
H17B* H 0.1380(9) 0.7546(8) 0.6784(7)
H18B* H 0.1547(9) 0.6255(8) 0.6850(7)
C8B* C -0.119(1) 0.5290(7) 0.6059(6)
H19B* H -0.2199(10) 0.5154(7) 0.6041(6)
H20B* H -0.0825(10) 0.5245(7) 0.5471(6)
H21B* H -0.0728(10) 0.4745(7) 0.6428(6)
C9B* C -0.1484(10) 0.6740(8) 0.7675(5)
H22B* H -0.2502(10) 0.6661(8) 0.7670(5)
H23B* H -0.1058(10) 0.6144(8) 0.8008(5)
H24B* H -0.1225(10) 0.7435(8) 0.7943(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
Zn 1.45
|
1100480.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-01 06:39:47 +0200 (Tue, 01 Mar 2016) $
#$Revision: 177075 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100480.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_1100480
loop_
_publ_author_name
'Krieger, Matthias'
'Harms, Klaus'
'Magull, J\"org'
'Dehnicke, Kurt'
_publ_section_title
;
Phosphanimin- und Phosphaniminato-Komplexe des Zinks. Kristallstrukturen
von [ZnCl~2~(Me~3~SiNP(CH~2~)~4~CMe~3~)]~2~, [ZnI~2~(Me~3~SiNPEt~3~)]~2~,
[ZnI~2~{Me~2~Si(NPEt~3~)~2~}] und [ZnBr(NPMe~3~)]~4~·CH~2~Cl~2~ /
Phosphaneimine and Phosphoraneiminato Complexes of Zinc. Crystal Structures
of [ZnCl~2~(Me~3~SiNP(CH~2~)~4~CMe~3~)]~2~, [ZnI~2~(Me~3~SiNPEt~3~)]~2~,
[Znl~2~{Me~2~Si(NPEt~3~)~2~}], and [ZnBr(NPMe~3~)]~4~·CH~2~Cl~2~
;
_journal_coden_ASTM ZNBSEN
_journal_issue 2
_journal_name_full
;
Zeitschrift f\"ur Naturforschung, B: A Journal of Chemical Sciences
;
_journal_page_first 243
_journal_page_last 250
_journal_paper_doi 10.1515/znb-1997-0218
_journal_volume 52
_journal_year 1997
_chemical_formula_sum 'C14 H36 I2 N2 P2 Si Zn'
_space_group_IT_number 92
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 92
_symmetry_space_group_name_Hall 'P 4abw 2nw'
_symmetry_space_group_name_H-M 'P 41 21 2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.654(1)
_cell_length_b 9.654(1)
_cell_length_c 27.969(2)
_cod_original_formula_sum 'C14 H36 I2 N2 P2 Si1 Zn1'
_cod_database_code 1100480
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2-y,1/2+x,1/4+z
4 1/2+y,1/2-x,-1/4+z
5 1/2-x,1/2+y,1/4-z
6 1/2+x,1/2-y,-1/4-z
7 y,x,-z
8 -y,-x,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 0.97693(2) 0.73203(3) 0.05161(1)
Zn1 Zn 0.75346(3) 0.75346(3) 0.00000
P1 P 0.51009(7) 0.77167(7) 0.08278(2)
Si1 Si 0.55267(8) 0.55267(8) 0.00000
N1 N 0.5781(2) 0.6939(2) 0.03731(8)
C1 C 0.3535(3) 0.6894(3) 0.10459(12)
H1 H 0.2854(3) 0.6860(3) 0.07816(12)
H2 H 0.3757(3) 0.5927(3) 0.11352(12)
C2 C 0.2846(4) 0.7617(4) 0.14826(12)
H3 H 0.1968(16) 0.7156(20) 0.1557(7)
H4 H 0.2671(28) 0.8592(9) 0.1406(4)
H5 H 0.3466(14) 0.7558(27) 0.1759(3)
C3 C 0.4680(4) 0.9488(3) 0.06776(10)
H6 H 0.4298(4) 0.9953(3) 0.09643(10)
H7 H 0.5540(4) 0.9979(3) 0.05862(10)
C4 C 0.3619(4) 0.9612(4) 0.02634(13)
H8 H 0.3527(21) 1.0586(5) 0.0170(6)
H9 H 0.2718(8) 0.9259(25) 0.0369(3)
H10 H 0.3942(14) 0.9069(22) -0.0011(4)
C5 C 0.6266(3) 0.7820(3) 0.1348(1)
H11 H 0.7133(3) 0.8286(3) 0.12492(10)
H12 H 0.5823(3) 0.8402(3) 0.15961(10)
C6 C 0.6627(4) 0.6428(4) 0.15657(14)
H13 H 0.7327(22) 0.6556(5) 0.1816(7)
H14 H 0.6995(27) 0.5815(10) 0.1317(3)
H15 H 0.5794(7) 0.6013(14) 0.1705(9)
C7 C 0.5605(4) 0.3864(3) 0.03420(13)
H16 H 0.5475(26) 0.3084(4) 0.0122(2)
H17 H 0.4871(17) 0.3853(11) 0.0584(6)
H18 H 0.6509(10) 0.3783(13) 0.0499(7)
I1F I 0.73203(2) 0.97693(3) -0.05161(1)
N1F N 0.6939(2) 0.5781(2) -0.03731(8)
P1F P 0.77167(7) 0.51009(7) -0.08278(2)
C1F C 0.6894(3) 0.3535(3) -0.10459(12)
H1F H 0.6860(3) 0.2854(3) -0.07816(12)
H2F H 0.5927(3) 0.3757(3) -0.11352(12)
C2F C 0.7617(4) 0.2846(4) -0.14826(12)
H3F H 0.7156(16) 0.1968(20) -0.1557(7)
H4F H 0.8592(28) 0.2671(9) -0.1406(4)
H5F H 0.7558(14) 0.3466(27) -0.1759(3)
C3F C 0.9488(4) 0.4680(3) -0.06776(10)
H6F H 0.9953(4) 0.4298(3) -0.09643(10)
H7F H 0.9979(4) 0.5540(3) -0.05862(10)
C4F C 0.9612(4) 0.3619(4) -0.02634(13)
H8F H 1.0586(21) 0.3527(5) -0.0170(6)
H9F H 0.9259(8) 0.2718(25) -0.0369(3)
H10F H 0.9069(14) 0.3942(22) 0.0011(4)
C5F C 0.7820(3) 0.6266(3) -0.1348(1)
H11F H 0.8286(3) 0.7133(3) -0.12492(10)
H12F H 0.8402(3) 0.5823(3) -0.15961(10)
C6F C 0.6428(4) 0.6627(4) -0.15657(14)
H13F H 0.6556(22) 0.7327(5) -0.1816(7)
H14F H 0.5815(27) 0.6995(10) -0.1317(3)
H15F H 0.6013(7) 0.5794(14) -0.1705(9)
C7F C 0.3864(4) 0.5605(3) -0.03420(13)
H16F H 0.3084(26) 0.5475(4) -0.0122(2)
H17F H 0.3853(17) 0.4871(11) -0.0584(6)
H18F H 0.3783(10) 0.6509(13) -0.0499(7)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
I 1.40
N 0.68
P 1.05
Si 1.08
Zn 1.25
|
1100481.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-01 06:39:47 +0200 (Tue, 01 Mar 2016) $
#$Revision: 177075 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100481.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_1100481
loop_
_publ_author_name
'Krieger, Matthias'
'Harms, Klaus'
'Magull, J\"org'
'Dehnicke, Kurt'
_publ_section_title
;
Phosphanimin- und Phosphaniminato-Komplexe des Zinks. Kristallstrukturen
von [ZnCl~2~(Me~3~SiNP(CH~2~)~4~CMe~3~)]~2~, [ZnI~2~(Me~3~SiNPEt~3~)]~2~,
[ZnI~2~{Me~2~Si(NPEt~3~)~2~}] und [ZnBr(NPMe~3~)]~4~·CH~2~Cl~2~ /
Phosphaneimine and Phosphoraneiminato Complexes of Zinc. Crystal Structures
of [ZnCl~2~(Me~3~SiNP(CH~2~)~4~CMe~3~)]~2~, [ZnI~2~(Me~3~SiNPEt~3~)]~2~,
[Znl~2~{Me~2~Si(NPEt~3~)~2~}], and [ZnBr(NPMe~3~)]~4~·CH~2~Cl~2~
;
_journal_coden_ASTM ZNBSEN
_journal_issue 2
_journal_name_full
;
Zeitschrift f\"ur Naturforschung, B: A Journal of Chemical Sciences
;
_journal_page_first 243
_journal_page_last 250
_journal_paper_doi 10.1515/znb-1997-0218
_journal_volume 52
_journal_year 1997
_chemical_formula_sum 'C13 H38 Br4 Cl2 N4 P4 Zn4'
_space_group_IT_number 137
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-P 4ac 2a'
_symmetry_space_group_name_H-M 'P 42/n m c :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 11.469(6)
_cell_length_b 11.469(6)
_cell_length_c 14.379(7)
_cod_original_sg_symbol_H-M 'P 42/n m c'
_cod_database_code 1100481
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-y,x,1/2+z
3 y,1/2-x,1/2+z
4 1/2+y,1/2+x,1/2-z
5 1/2+x,1/2+y,-z
6 x,1/2-y,z
7 1/2-x,y,z
8 y,x,1/2+z
9 -x,-y,-z
10 -1/2+y,-x,-1/2-z
11 -y,-1/2+x,-1/2-z
12 -1/2-y,-1/2-x,-1/2+z
13 -1/2-x,-1/2-y,z
14 -x,-1/2+y,-z
15 -1/2+x,-y,-z
16 -y,-x,-1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Zn1 Zn 0.37496(10) 0.75000 0.18010(8)
Br1 Br 0.5477(2) 0.75000 0.09396(14)
P1 P 0.25000 0.5105(3) 0.1150(3)
N1 N 0.25000 0.6226(6) 0.1774(5)
C1 C 0.25000 0.5419(19) -0.0057(13)
H1? H 0.3268(55) 0.569(20) -0.0242(35)
H2? H 0.193(14) 0.602(15) -0.0187(27)
H3? H 0.23(2) 0.4720(54) -0.0402(16)
C2 C 0.3772(15) 0.4220(14) 0.1365(11)
H4 H 0.4466(15) 0.4648(38) 0.1185(72)
H5 H 0.3720(45) 0.3507(44) 0.1005(62)
H6 H 0.3813(58) 0.4030(84) 0.2022(18)
C3? C 0.6302(37) 0.25000 0.231(3)
C4? C 0.6619(37) 0.3381(37) 0.25000
Zn1F Zn 0.12504(10) 0.75000 0.18010(8)
Br1F Br -0.0477(2) 0.75000 0.09396(14)
N1L* N 0.25000 0.8774(6) 0.1774(5)
N1J* N 0.37740 0.7500(6) 0.3226(5)
Zn1J* Zn 0.2500(1) 0.87496 0.31990(8)
Br1J* Br 0.2500(2) 1.04770 0.40604(14)
N1C* N 0.12260 0.7500(6) 0.3226(5)
Zn1I* Zn 0.2500(1) 0.62504 0.31990(8)
Br1I* Br 0.2500(2) 0.45230 0.40604(14)
P1J* P 0.48950 0.7500(3) 0.3850(3)
C1J* C 0.45810 0.7500(19) 0.5057(13)
C2J* C 0.5780(15) 0.8772(14) 0.3635(11)
H4J* H 0.5352(15) 0.9466(38) 0.3815(72)
H5J* H 0.6493(45) 0.8720(44) 0.3995(62)
H6J* H 0.5970(58) 0.8813(84) 0.2978(18)
C2O* C 0.5780(15) 0.6228(14) 0.3635(11)
H4O* H 0.5352(15) 0.5534(38) 0.3815(72)
H5O* H 0.6493(45) 0.6280(44) 0.3995(62)
H6O* H 0.5970(58) 0.6187(84) 0.2978(18)
C2F C 0.1228(15) 0.4220(14) 0.1365(11)
H4F H 0.0534(15) 0.4648(38) 0.1185(72)
H5F H 0.1280(45) 0.3507(44) 0.1005(62)
H6F H 0.1187(58) 0.4030(84) 0.2022(18)
P1C* P 0.01050 0.7500(3) 0.3850(3)
C1C* C 0.04190 0.7500(19) 0.5057(13)
C2C* C -0.0780(15) 0.8772(14) 0.3635(11)
H4C* H -0.0352(15) 0.9466(38) 0.3815(72)
H5C* H -0.1493(45) 0.8720(44) 0.3995(62)
H6C* H -0.0970(58) 0.8813(84) 0.2978(18)
C2I* C -0.0780(15) 0.6228(14) 0.3635(11)
H4I* H -0.0352(15) 0.5534(38) 0.3815(72)
H5I* H -0.1493(45) 0.6280(44) 0.3995(62)
H6I* H -0.0970(58) 0.6187(84) 0.2978(18)
P1L* P 0.25000 0.9895(3) 0.1150(3)
C1L* C 0.25000 0.9581(19) -0.0057(13)
C2L* C 0.1228(15) 1.0780(14) 0.1365(11)
H4L* H 0.0534(15) 1.0352(38) 0.1185(72)
H5L* H 0.1280(45) 1.1493(44) 0.1005(62)
H6L* H 0.1187(58) 1.0970(84) 0.2022(18)
C2E* C 0.3772(15) 1.0780(14) 0.1365(11)
H4E* H 0.4466(15) 1.0352(38) 0.1185(72)
H5E* H 0.3720(45) 1.1493(44) 0.1005(62)
H6E* H 0.3813(58) 1.0970(84) 0.2022(18)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Br 1.21
N 0.68
P 1.05
Zn 1.22
|
1100482.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-01 07:28:51 +0200 (Tue, 01 Mar 2016) $
#$Revision: 177084 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100482.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_1100482
loop_
_publ_author_name
'Ghassemzadeh, Mitra'
'Harms, Klaus'
'Dehnicke, Kurt'
_publ_section_title
;
N,N'-Dim ethylharnstoff als chelatisierende Lewis-S\"aure: Synthese
und Kristallstrukturen von PPh~4~[Cl(H~2~Me~2~N~2~CO)] und
(PPh~4~)~2~[Cl(H~2~Me~2~N~2~CO)]Cl /
N.N'-Dimethylurea as a Chelating Lewis Acid: Synthesis and Crystal
Structures of PPh~4~[Cl(H~2~Me~2~N~2~CO)] and
(PPh~4~)~2~[Cl(H~2~Me~2~N2~C~O)]Cl
;
_journal_coden_ASTM ZNBSEN
_journal_issue 10
_journal_name_full
;
Zeitschrift f\"ur Naturforschung, B: A Journal of Chemical Sciences
;
_journal_page_first 1423
_journal_page_last 1427
_journal_paper_doi 10.1515/znb-1996-1010
_journal_volume 51
_journal_year 1996
_chemical_formula_sum 'C27 H28 Cl N2 O P'
_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 87.21(3)
_cell_angle_beta 85.95(3)
_cell_angle_gamma 74.16(3)
_cell_formula_units_Z 4
_cell_length_a 10.218(2)
_cell_length_b 11.927(2)
_cell_length_c 21.439(4)
_cod_original_formula_sum 'C27 H28 Cl1 N2 O1 P1'
_cod_database_code 1100482
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
Cl1 Cl 0.28983(7) 0.85114(6) 0.09801(4)
Cl2 Cl 0.16422(7) 0.64408(6) 0.37028(4)
N1 N 0.5526(4) 0.9654(3) 0.1026(2)
H1 H 0.5020(44) 0.9208(38) 0.0887(20)
N2 N 0.3930(4) 1.0349(4) 0.1797(2)
H2 H 0.3531(44) 0.9960(38) 0.1676(20)
O1 O 0.5823(3) 1.0966(3) 0.1690(2)
C1 C 0.5138(4) 1.0353(3) 0.1514(2)
C2 C 0.6799(5) 0.9555(4) 0.0654(3)
H3 H 0.6801(21) 1.031(1) 0.0464(18)
H4 H 0.6884(23) 0.8998(31) 0.0328(14)
H5 H 0.7558(5) 0.9292(39) 0.0921(5)
C3 C 0.3383(6) 1.0998(5) 0.2332(3)
H6 H 0.3532(39) 1.0488(9) 0.2701(3)
H7 H 0.2413(10) 1.1339(31) 0.2297(10)
H8 H 0.3827(32) 1.1613(24) 0.2364(11)
N3 N 0.0452(4) 0.4285(3) 0.3302(2)
H9 H 0.0895(39) 0.4825(36) 0.3320(17)
N4 N -0.0778(3) 0.5154(3) 0.41545(15)
H10 H -0.0198(42) 0.5681(37) 0.4155(19)
O2 O -0.1371(3) 0.3709(2) 0.36955(14)
C4 C -0.0631(3) 0.4356(3) 0.3717(2)
C5 C 0.0753(6) 0.3497(4) 0.2800(2)
H11 H 0.1314(36) 0.2747(12) 0.2944(6)
H12 H 0.1239(37) 0.3804(18) 0.2458(8)
H13 H -0.0090(6) 0.3402(28) 0.2658(13)
C6 C -0.1879(4) 0.5356(4) 0.4631(2)
H14 H -0.1681(16) 0.5802(24) 0.4961(8)
H15 H -0.1977(22) 0.4614(4) 0.4803(11)
H16 H -0.2719(7) 0.5787(25) 0.4449(4)
P1 P 0.24932(7) -0.49999(6) 0.89982(3)
C7 C 0.3104(3) -0.5652(2) 0.97325(13)
C8 C 0.3972(5) -0.6757(3) 0.9756(2)
H17 H 0.4269(5) -0.7158(3) 0.9383(2)
C9 C 0.4411(5) -0.7281(4) 1.0315(2)
H18 H 0.5020(5) -0.8031(4) 1.0321(2)
C10 C 0.3974(4) -0.6728(4) 1.0859(2)
H19 H 0.4265(4) -0.7096(4) 1.1242(2)
C11 C 0.3120(4) -0.5645(3) 1.0845(2)
H20 H 0.2822(4) -0.5257(3) 1.1222(2)
C12 C 0.2674(4) -0.5098(3) 1.02885(15)
H21 H 0.2075(4) -0.4343(3) 1.02882(15)
C13 C 0.3844(3) -0.4888(2) 0.84383(12)
C14 C 0.3787(4) -0.3881(3) 0.8090(2)
H22 H 0.3057(4) -0.3216(3) 0.8163(2)
C15 C 0.4798(5) -0.3838(4) 0.7631(2)
H23 H 0.4756(5) -0.3140(4) 0.7399(2)
C16 C 0.5845(4) -0.4794(3) 0.75127(15)
H24 H 0.6502(4) -0.4772(3) 0.71859(15)
C17 C 0.5944(3) -0.5773(3) 0.7864(2)
H25 H 0.6692(3) -0.6425(3) 0.7791(2)
C18 C 0.4959(3) -0.5836(3) 0.8331(2)
H26 H 0.5047(3) -0.6525(3) 0.8576(2)
C19 C 0.1560(3) -0.5896(2) 0.86871(13)
C20 C 0.0808(3) -0.6466(3) 0.9086(2)
H27 H 0.0855(3) -0.6439(3) 0.9522(2)
C21 C -0.0007(4) -0.7073(3) 0.8851(2)
H28 H -0.0515(4) -0.7456(3) 0.9125(2)
C22 C -0.0079(4) -0.7118(3) 0.8222(2)
H29 H -0.0647(4) -0.7525(3) 0.8065(2)
C23 C 0.0677(5) -0.6572(4) 0.7811(2)
H30 H 0.0632(5) -0.6620(4) 0.7377(2)
C24 C 0.1505(4) -0.5951(3) 0.8043(2)
H31 H 0.2018(4) -0.5574(3) 0.7768(2)
C25 C 0.1372(3) -0.3575(2) 0.91326(12)
C26 C 0.0020(3) -0.3304(2) 0.89853(13)
H32 H -0.0315(3) -0.3864(2) 0.88031(13)
C27 C -0.0838(3) -0.2211(3) 0.91067(15)
H33 H -0.1754(3) -0.2029(3) 0.90053(15)
C28 C -0.0362(3) -0.1389(3) 0.93736(15)
H34 H -0.0948(3) -0.0644(3) 0.94482(15)
C29 C 0.0974(4) -0.1653(3) 0.9533(2)
H35 H 0.1290(4) -0.1095(3) 0.9728(2)
C30 C 0.1848(3) -0.2735(3) 0.9407(2)
H36 H 0.2765(3) -0.2907(3) 0.9506(2)
P2 P 0.28129(7) 0.00737(6) 0.61562(3)
C31 C 0.2019(3) 0.0498(2) 0.54298(12)
C32 C 0.2238(3) -0.0277(3) 0.49478(13)
H37 H 0.2816(3) -0.1034(3) 0.49982(13)
C33 C 0.1606(3) 0.0060(3) 0.43922(15)
H38 H 0.1763(3) -0.0464(3) 0.40639(15)
C34 C 0.0750(3) 0.1164(3) 0.4322(2)
H39 H 0.0323(3) 0.1393(3) 0.3944(2)
C35 C 0.0513(3) 0.1934(3) 0.4799(2)
H40 H -0.0092(3) 0.2679(3) 0.4750(2)
C36 C 0.1157(3) 0.1620(3) 0.53476(14)
H41 H 0.1018(3) 0.2159(3) 0.56675(14)
C37 C 0.4004(3) -0.1334(2) 0.60868(12)
C38 C 0.3517(3) -0.2314(3) 0.6063(2)
H42 H 0.2573(3) -0.2233(3) 0.6098(2)
C39 C 0.4417(4) -0.3405(3) 0.5989(2)
H43 H 0.4085(4) -0.4063(3) 0.5970(2)
C40 C 0.5799(3) -0.3529(3) 0.59424(15)
H44 H 0.6411(3) -0.4270(3) 0.58908(15)
C41 C 0.6286(3) -0.2560(3) 0.59718(14)
H45 H 0.7231(3) -0.2649(3) 0.59442(14)
C42 C 0.5402(3) -0.1468(3) 0.60410(13)
H46 H 0.5742(3) -0.0814(3) 0.60574(13)
C43 C 0.3700(3) 0.1121(2) 0.63240(13)
C44 C 0.4316(3) 0.1649(3) 0.58383(15)
H47 H 0.4209(3) 0.1504(3) 0.54205(15)
C45 C 0.5084(3) 0.2385(3) 0.5971(2)
H48 H 0.5495(3) 0.2744(3) 0.5642(2)
C46 C 0.5252(4) 0.2598(3) 0.6576(2)
H49 H 0.5778(4) 0.3100(3) 0.6662(2)
C47 C 0.4647(5) 0.2073(4) 0.7062(2)
H50 H 0.4766(5) 0.2221(4) 0.7478(2)
C48 C 0.3867(4) 0.1333(3) 0.6940(2)
H51 H 0.3456(4) 0.0978(3) 0.7271(2)
C49 C 0.1583(3) 0.0002(2) 0.67831(12)
C50 C 0.0257(3) 0.0709(2) 0.67807(13)
H52 H -0.0028(3) 0.1204(2) 0.64329(13)
C51 C -0.0642(3) 0.0685(3) 0.72883(14)
H53 H -0.1543(3) 0.1157(3) 0.72822(14)
C52 C -0.0235(3) -0.0019(3) 0.78002(15)
H54 H -0.0858(3) -0.0035(3) 0.81428(15)
C53 C 0.1082(4) -0.0702(3) 0.7814(2)
H55 H 0.1367(4) -0.1171(3) 0.8171(2)
C54 C 0.1987(3) -0.0704(3) 0.73074(15)
H56 H 0.2884(3) -0.1185(3) 0.73165(15)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
P 1.05
|
1100483.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-01 07:28:51 +0200 (Tue, 01 Mar 2016) $
#$Revision: 177084 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100483.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_1100483
loop_
_publ_author_name
'Ghassemzadeh, Mitra'
'Harms, Klaus'
'Dehnicke, Kurt'
_publ_section_title
;
N,N'-Dim ethylharnstoff als chelatisierende Lewis-S\"aure: Synthese
und Kristallstrukturen von PPh~4~[Cl(H~2~Me~2~N~2~CO)] und
(PPh~4~)~2~[Cl(H~2~Me~2~N~2~CO)]Cl /
N.N'-Dimethylurea as a Chelating Lewis Acid: Synthesis and Crystal
Structures of PPh~4~[Cl(H~2~Me~2~N~2~CO)] and
(PPh~4~)~2~[Cl(H~2~Me~2~N2~C~O)]Cl
;
_journal_coden_ASTM ZNBSEN
_journal_issue 10
_journal_name_full
;
Zeitschrift f\"ur Naturforschung, B: A Journal of Chemical Sciences
;
_journal_page_first 1423
_journal_page_last 1427
_journal_paper_doi 10.1515/znb-1996-1010
_journal_volume 51
_journal_year 1996
_chemical_formula_sum 'C51 H48 Cl2 N2 O P2'
_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 91.19(10)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 11.384(2)
_cell_length_b 28.554(3)
_cell_length_c 13.940(1)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_original_formula_sum 'C51 H48 Cl2 N2 O1 P2'
_cod_database_code 1100483
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 0.33554(10) -0.13045(5) -0.72781(9)
Cl2 Cl -0.16237(11) -0.07450(4) -0.74178(9)
O1 O -0.1556(3) -0.24153(14) -0.6102(3)
N1 N -0.0608(4) -0.1770(2) -0.6621(4)
N2 N -0.2611(4) -0.1788(2) -0.6626(4)
H1 H -0.2627(50) -0.1466(22) -0.6948(42)
H2 H -0.0740(46) -0.1429(21) -0.6771(38)
C1 C -0.1585(5) -0.2009(2) -0.6432(4)
C2 C -0.3728(4) -0.2005(2) -0.6465(4)
H3 H -0.4351(4) -0.1807(3) -0.6721(9)
H4 H -0.3831(5) -0.2048(3) -0.5781(4)
H5 H -0.3756(5) -0.2307(2) -0.6782(4)
C3 C 0.0544(4) -0.1960(2) -0.6427(4)
H6 H 0.0657(4) -0.2002(2) -0.5741(4)
H7 H 0.1134(4) -0.1745(2) -0.6662(5)
H8 H 0.0619(4) -0.22592(15) -0.6748(5)
P1 P 0.34672(13) -0.09851(5) -0.36671(10)
C4 C 0.3519(5) -0.1610(2) -0.3680(4)
C5 C 0.4560(6) -0.1852(2) -0.3698(5)
H9 H 0.5271(6) -0.1685(2) -0.3721(5)
C6 C 0.4583(8) -0.2329(3) -0.3683(6)
H10 H 0.5305(8) -0.2489(3) -0.3692(6)
C7 C 0.3574(10) -0.2570(3) -0.3656(5)
H11 H 0.3599(10) -0.2899(3) -0.3654(5)
C8 C 0.2516(8) -0.2351(2) -0.3632(5)
H12 H 0.1819(8) -0.2527(2) -0.3610(5)
C9 C 0.2474(6) -0.1859(2) -0.3641(4)
H13 H 0.1750(6) -0.1702(2) -0.3621(4)
C10 C 0.2113(5) -0.0807(2) -0.4212(4)
C11 C 0.1159(5) -0.0657(2) -0.3664(4)
H14 H 0.1257(5) -0.0623(2) -0.2997(4)
C12 C 0.0098(6) -0.0561(2) -0.4085(5)
H15 H -0.0532(6) -0.0464(2) -0.3708(5)
C13 C -0.0056(5) -0.0607(2) -0.5079(5)
H16 H -0.0790(5) -0.0545(2) -0.5372(5)
C14 C 0.0887(5) -0.0746(2) -0.5629(4)
H17 H 0.0791(5) -0.0769(2) -0.6298(4)
C15 C 0.1949(5) -0.0850(2) -0.5211(4)
H18 H 0.2573(5) -0.0951(2) -0.5592(4)
C16 C 0.4724(4) -0.0769(2) -0.4283(4)
C17 C 0.5465(5) -0.0443(2) -0.3864(4)
H19 H 0.5324(5) -0.0335(2) -0.3240(4)
C18 C 0.6424(5) -0.0273(2) -0.4366(5)
H20 H 0.6930(5) -0.0051(2) -0.4080(5)
C19 C 0.6632(5) -0.0432(2) -0.5290(5)
H21 H 0.7278(5) -0.0317(2) -0.5627(5)
C20 C 0.5912(5) -0.0751(2) -0.5705(4)
H22 H 0.6062(5) -0.0857(2) -0.6329(4)
C21 C 0.4949(5) -0.0927(2) -0.5220(4)
H23 H 0.4451(5) -0.1149(2) -0.5515(4)
C22 C 0.3529(5) -0.0769(2) -0.2459(4)
C23 C 0.3328(6) -0.0303(2) -0.2276(4)
H24 H 0.3143(6) -0.0100(2) -0.2788(4)
C24 C 0.3393(7) -0.0129(2) -0.1366(5)
H25 H 0.3241(7) 0.0189(2) -0.1251(5)
C25 C 0.3682(6) -0.0424(3) -0.0615(5)
H26 H 0.3728(6) -0.0308(3) 0.0015(5)
C26 C 0.3908(6) -0.0896(2) -0.0793(5)
H27 H 0.4116(6) -0.1097(2) -0.0284(5)
C27 C 0.3825(5) -0.1065(2) -0.1708(4)
H28 H 0.3969(5) -0.1384(2) -0.1828(4)
P2 P 0.82598(12) -0.13081(5) -0.10367(10)
C28 C 0.8175(5) -0.1641(2) -0.2129(4)
C29 C 0.8020(5) -0.1421(2) -0.3010(4)
H29 H 0.7949(5) -0.1093(2) -0.3049(4)
C30 C 0.7971(6) -0.1695(2) -0.3834(4)
H30 H 0.7890(6) -0.1549(2) -0.4436(4)
C31 C 0.8040(5) -0.2172(2) -0.3787(4)
H31 H 0.7987(5) -0.2350(2) -0.4353(4)
C32 C 0.8188(5) -0.2397(2) -0.2897(5)
H32 H 0.8245(5) -0.2725(2) -0.2863(5)
C33 C 0.8250(5) -0.2131(2) -0.2081(4)
H33 H 0.8344(5) -0.2278(2) -0.1482(4)
C34 C 0.8212(5) -0.0696(2) -0.1312(4)
C35 C 0.9246(5) -0.0444(2) -0.1409(4)
H34 H 0.9978(5) -0.0588(2) -0.1288(4)
C36 C 0.9185(7) 0.0024(2) -0.1688(5)
H35 H 0.9880(7) 0.0198(2) -0.1749(5)
C37 C 0.8131(7) 0.0232(2) -0.1874(4)
H36 H 0.8103(7) 0.0548(2) -0.2064(4)
C38 C 0.7116(6) -0.0015(2) -0.1785(4)
H37 H 0.6390(6) 0.0131(2) -0.1920(4)
C39 C 0.7146(5) -0.0481(2) -0.1498(4)
H38 H 0.6443(5) -0.0649(2) -0.1430(4)
C40 C 0.9617(4) -0.1442(2) -0.0455(4)
C41 C 1.0525(5) -0.1669(2) -0.0929(4)
H39 H 1.0411(5) -0.1761(2) -0.1572(4)
C42 C 1.1590(5) -0.1760(2) -0.0465(5)
H40 H 1.2185(5) -0.1918(2) -0.0793(5)
C43 C 1.1781(5) -0.1622(2) 0.0464(5)
H41 H 1.2509(5) -0.1681(2) 0.0771(5)
C44 C 1.0916(5) -0.1398(2) 0.0945(4)
H42 H 1.1052(5) -0.1303(2) 0.1584(4)
C45 C 0.9831(5) -0.1309(2) 0.0502(4)
H43 H 0.9238(5) -0.1160(2) 0.0847(4)
C46 C 0.7029(4) -0.1445(2) -0.0302(4)
C47 C 0.6889(4) -0.1205(2) 0.0562(3)
H44 H 0.7405(4) -0.0962(2) 0.0738(3)
C48 C 0.5982(4) -0.1331(2) 0.1155(4)
H45 H 0.5884(4) -0.1171(2) 0.1736(4)
C49 C 0.5227(5) -0.1687(2) 0.0907(4)
H46 H 0.4628(5) -0.1773(2) 0.1327(4)
C50 C 0.5336(5) -0.1917(2) 0.0054(4)
H47 H 0.4801(5) -0.2155(2) -0.0118(4)
C51 C 0.6235(5) -0.1802(2) -0.0558(4)
H48 H 0.6313(5) -0.1962(2) -0.1142(4)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
P 1.05
|
1100484.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-06 03:02:05 +0200 (Sun, 06 Mar 2016) $
#$Revision: 177946 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100484.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_1100484
loop_
_publ_author_name
'Philipp, G.'
'Harms, K.'
'Dehnicke, K.'
'Maichle-M\"ossmer, C.'
'Abram, U.'
_publ_section_title
;
Phosphaniminato-Komplexe von Niob und Tantal. Die Kristallstrukturen von
[NbCl~4~(NPiPr~3~)(CH~3~CN)], [NbCl~3~(NPiPr~3~)~2~], [TaCl~4~(NPiPr~3~)]~2~
und [TaCl~3~(NPiPr~3~)~2~]
;
_journal_coden_ASTM ZAACAB
_journal_issue 11
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 1927
_journal_page_last 1934
_journal_paper_doi 10.1002/zaac.19966221119
_journal_volume 622
_journal_year 1996
_chemical_formula_sum 'C11 H24 Cl4 N2 Nb P'
_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 16.272(1)
_cell_length_b 8.763(3)
_cell_length_c 13.353(1)
_cod_original_formula_sum 'C11 H24 Cl4 N2 Nb1 P1'
_cod_database_code 1100484
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,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
Nb1 Nb 0.3984(1) 0.2366(1) 0.4555(1)
Cl1 Cl 0.4371(1) 0.4980(1) 0.4426(1)
Cl2 Cl 0.5391(1) 0.1764(1) 0.4874(1)
Cl3 Cl 0.2703(1) 0.2903(1) 0.3752(1)
Cl4 Cl 0.3771(1) -0.0291(1) 0.4228(1)
N1 N 0.3579(2) 0.2398(3) 0.5794(2)
P1 P 0.2982(1) 0.2491(1) 0.6781(1)
C1 C 0.2881(2) 0.4465(4) 0.7147(3)
C2 C 0.3714(3) 0.5171(5) 0.7389(5)
C3 C 0.2442(3) 0.5382(5) 0.6328(4)
C4 C 0.1999(2) 0.1731(5) 0.6387(3)
C5 C 0.1313(3) 0.1968(7) 0.7149(4)
C6 C 0.2061(3) 0.0075(5) 0.6062(4)
C7 C 0.3420(2) 0.1344(4) 0.7786(3)
C8 C 0.3089(3) 0.1778(6) 0.8812(3)
C9 C 0.4358(3) 0.1344(7) 0.7772(4)
N2 N 0.4431(2) 0.2314(4) 0.2845(2)
C10 C 0.4629(2) 0.2203(4) 0.2036(3)
C11 C 0.4875(4) 0.2066(7) 0.0992(4)
H1 H 0.2530(25) 0.4477(45) 0.7705(32)
H2 H 0.3605(22) 0.6112(47) 0.7528(29)
H3 H 0.3975(31) 0.4643(61) 0.7924(39)
H4 H 0.4042(29) 0.5134(52) 0.6964(43)
H5 H 0.1898(34) 0.4931(50) 0.6169(34)
H6 H 0.2408(26) 0.6365(49) 0.6555(37)
H7 H 0.2821(41) 0.5419(70) 0.5643(47)
H8 H 0.1863(24) 0.2261(41) 0.5930(35)
H9 H 0.1274(26) 0.3081(56) 0.7255(38)
H10 H 0.0855(27) 0.1586(46) 0.6871(37)
H11 H 0.1436(30) 0.1430(56) 0.7626(41)
H12 H 0.2109(34) -0.0556(57) 0.6619(46)
H13 H 0.2503(33) -0.0192(56) 0.5550(39)
H14 H 0.1535(37) -0.0173(60) 0.5677(42)
H15 H 0.3295(28) 0.0352(55) 0.7602(35)
H16 H 0.2565(28) 0.1852(50) 0.8865(39)
H17 H 0.3323(23) 0.2770(39) 0.9008(30)
H18 H 0.3324(26) 0.1117(53) 0.9285(43)
H19 H 0.4509(29) 0.0544(56) 0.8149(38)
H20 H 0.4531(33) 0.1113(60) 0.7135(46)
H21 H 0.4627(35) 0.2371(60) 0.8037(45)
H22 H 0.5573(49) 0.1632(80) 0.1058(61)
H23 H 0.4951(41) 0.3007(67) 0.0685(50)
H24 H 0.4732(33) 0.1213(63) 0.0744(41)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
Nb 1.48
P 1.05
|
1100485.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-06 03:02:05 +0200 (Sun, 06 Mar 2016) $
#$Revision: 177946 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100485.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_1100485
loop_
_publ_author_name
'Philipp, G.'
'Harms, K.'
'Dehnicke, K.'
'Maichle-M\"ossmer, C.'
'Abram, U.'
_publ_section_title
;
Phosphaniminato-Komplexe von Niob und Tantal. Die Kristallstrukturen von
[NbCl~4~(NPiPr~3~)(CH~3~CN)], [NbCl~3~(NPiPr~3~)~2~], [TaCl~4~(NPiPr~3~)]~2~
und [TaCl~3~(NPiPr~3~)~2~]
;
_journal_coden_ASTM ZAACAB
_journal_issue 11
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 1927
_journal_page_last 1934
_journal_paper_doi 10.1002/zaac.19966221119
_journal_volume 622
_journal_year 1996
_chemical_formula_sum 'C18 H42 Cl3 N2 Nb P2'
_space_group_IT_number 9
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall 'C -2yc'
_symmetry_space_group_name_H-M 'C 1 c 1'
_cell_angle_alpha 90
_cell_angle_beta 111.71(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 13.027(1)
_cell_length_b 13.217(1)
_cell_length_c 16.720(1)
_cod_original_sg_symbol_H-M 'C c'
_cod_original_formula_sum 'C18 H42 Cl3 N2 Nb1 P2'
_cod_database_code 1100485
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
Nb1 Nb 0.0960(1) 0.1863(1) 0.1256(1)
P1 P -0.1742(2) 0.2340(1) 0.0888(1)
P2 P 0.1394(2) 0.2692(2) -0.0522(1)
Cl1 Cl 0.2368(2) 0.1225(2) 0.2580(1)
Cl2 Cl 0.0635(2) 0.0064(1) 0.0908(2)
Cl3 Cl 0.1631(2) 0.3516(2) 0.1909(1)
N1 N -0.0477(7) 0.2121(5) 0.1164(4)
N2 N 0.1164(7) 0.2186(5) 0.0258(4)
C1 C -0.2378(10) 0.2519(7) -0.0272(5)
C2 C -0.2171(11) 0.1553(8) -0.0724(6)
C3 C -0.3598(12) 0.2820(11) -0.0617(7)
C4 C -0.2382(9) 0.1250(6) 0.1206(6)
C5 C -0.3484(12) 0.1519(9) 0.1305(8)
C6 C -0.1606(10) 0.0719(7) 0.1987(7)
C7 C -0.1944(9) 0.3489(6) 0.1411(5)
C8 C -0.1430(11) 0.4392(6) 0.1105(6)
C9 C -0.1408(11) 0.3427(7) 0.2395(6)
C10 C 0.2714(9) 0.3369(7) -0.0102(5)
C11 C 0.3238(11) 0.3567(10) -0.0789(7)
C12 C 0.3567(11) 0.2880(9) 0.0693(7)
C13 C 0.1397(10) 0.1732(6) -0.1309(5)
C14 C 0.2247(14) 0.0907(8) -0.0859(7)
C15 C 0.0278(13) 0.1248(10) -0.1707(8)
C16 C 0.0286(9) 0.3580(8) -0.1082(6)
C17 C 0.0199(10) 0.4411(7) -0.0485(7)
C18 C 0.0359(12) 0.4036(9) -0.1911(7)
H1 H -0.1399(11) 0.1388(8) -0.0492(6)
H2 H -0.2398(11) 0.1677(8) -0.1331(6)
H3 H -0.2589(11) 0.1000(8) -0.0629(6)
H4 H -0.3694(12) 0.3416(11) -0.0324(7)
H5 H -0.4029(12) 0.2277(11) -0.0520(7)
H6 H -0.3838(12) 0.2954(11) -0.1223(7)
H7 H -0.3961(12) 0.1858(9) 0.0795(8)
H8 H -0.3341(12) 0.1956(9) 0.1793(8)
H9 H -0.3835(12) 0.0911(9) 0.1389(8)
H10 H -0.0933(10) 0.0563(7) 0.1904(7)
H11 H -0.1942(10) 0.0104(7) 0.2076(7)
H12 H -0.1448(10) 0.1149(7) 0.2481(7)
H13 H -0.1758(11) 0.4442(6) 0.0489(6)
H14 H -0.0648(11) 0.4290(6) 0.1277(6)
H15 H -0.1566(11) 0.5005(6) 0.1358(6)
H16 H -0.1718(11) 0.2869(7) 0.2597(6)
H17 H -0.1543(11) 0.4044(7) 0.2643(6)
H18 H -0.0626(11) 0.3329(7) 0.2563(6)
H19 H 0.2700(11) 0.3875(10) -0.1289(7)
H20 H 0.3476(11) 0.2936(10) -0.0949(7)
H21 H 0.3862(11) 0.401(1) -0.0553(7)
H22 H 0.3243(11) 0.2759(9) 0.1115(7)
H23 H 0.4191(11) 0.3323(9) 0.0930(7)
H24 H 0.3805(11) 0.2249(9) 0.0535(7)
H25 H 0.2966(14) 0.1207(8) -0.0602(7)
H26 H 0.2258(14) 0.0410(8) -0.1275(7)
H27 H 0.2047(14) 0.0590(8) -0.0421(7)
H28 H -0.0261(13) 0.1756(10) -0.1991(8)
H29 H 0.0085(13) 0.0929(10) -0.1267(8)
H30 H 0.0296(13) 0.0749(10) -0.2120(8)
H31 H 0.0155(10) 0.4115(7) 0.0025(7)
H32 H -0.0452(10) 0.4806(7) -0.0772(7)
H33 H 0.0839(10) 0.4838(7) -0.0331(7)
H34 H 0.0413(12) 0.3499(9) -0.2281(7)
H35 H 0.1000(12) 0.4461(9) -0.1764(7)
H36 H -0.0292(12) 0.4429(9) -0.2205(7)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
Nb 1.48
P 1.05
|
1100486.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-06 03:02:05 +0200 (Sun, 06 Mar 2016) $
#$Revision: 177946 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100486.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_1100486
loop_
_publ_author_name
'Philipp, G.'
'Harms, K.'
'Dehnicke, K.'
'Maichle-M\"ossmer, C.'
'Abram, U.'
_publ_section_title
;
Phosphaniminato-Komplexe von Niob und Tantal. Die Kristallstrukturen von
[NbCl~4~(NPiPr~3~)(CH~3~CN)], [NbCl~3~(NPiPr~3~)~2~], [TaCl~4~(NPiPr~3~)]~2~
und [TaCl~3~(NPiPr~3~)~2~]
;
_journal_coden_ASTM ZAACAB
_journal_issue 11
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 1927
_journal_page_last 1934
_journal_paper_doi 10.1002/zaac.19966221119
_journal_volume 622
_journal_year 1996
_chemical_formula_sum 'C18 H42 Cl8 N2 P2 Ta2'
_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 4
_cell_length_a 14.206(1)
_cell_length_b 14.839(1)
_cell_length_c 16.220(1)
_cod_database_code 1100486
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 -1/2+x,y,-1/2-z
7 -1/2-x,-1/2+y,z
8 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
Ta1 Ta 0.06193(3) 0.07071(3) 0.09409(3)
Cl1 Cl -0.0081(2) 0.1015(2) -0.0409(2)
Cl2 Cl -0.0913(2) 0.0751(2) 0.1499(2)
Cl3 Cl 0.2007(2) 0.0328(2) 0.0216(2)
Cl4 Cl 0.1167(2) -0.0086(2) 0.2100(2)
P1 P 0.1311(2) 0.2804(2) 0.1533(2)
N1 N 0.0947(6) 0.1819(6) 0.1215(5)
C1 C 0.2441(8) 0.3014(7) 0.1071(7)
C2 C 0.235(1) 0.2999(10) 0.0138(7)
C3 C 0.3168(9) 0.2334(10) 0.1384(10)
C4 C 0.0477(30) 0.3623(25) 0.1009(26)
C5 C 0.0749(50) 0.4664(41) 0.1108(37)
C6? C 0.0482(24) 0.3629(21) 0.1474(21)
C7? C 0.0883(41) 0.4539(34) 0.1439(31)
C8 C -0.0344(15) 0.3431(12) 0.0891(13)
C9 C 0.1053(31) 0.2997(29) 0.2659(22)
C10? C 0.1586(17) 0.2586(18) 0.2656(12)
C11 C 0.0803(12) 0.2210(11) 0.3100(8)
C12 C 0.1959(11) 0.347(1) 0.3039(8)
H1 H 0.2648(8) 0.3617(7) 0.1236(7)
H2 H 0.1877(10) 0.3421(10) -0.0031(7)
H3 H 0.2173(10) 0.2404(10) -0.0034(7)
H4 H 0.2942(10) 0.3157(10) -0.0108(7)
H5 H 0.3192(9) 0.2353(10) 0.1975(10)
H6 H 0.3776(9) 0.2479(10) 0.1164(10)
H7 H 0.2988(9) 0.1741(10) 0.1208(10)
H8 H 0.068(3) 0.3538(25) 0.0437(26)
H9 H 0.142(5) 0.4722(41) 0.1139(37)
H10 H 0.0468(50) 0.4928(41) 0.1588(37)
H11 H 0.0523(50) 0.4967(41) 0.0624(37)
H12? H 0.0197(24) 0.3627(21) 0.2023(21)
H13? H 0.1398(41) 0.4572(34) 0.1820(31)
H14? H 0.0400(41) 0.4954(34) 0.1604(31)
H15? H 0.1099(41) 0.4691(34) 0.0896(31)
H16 H -0.0394(15) 0.2791(12) 0.0822(13)
H17 H -0.0630(15) 0.3728(12) 0.0430(13)
H18 H -0.0659(15) 0.3606(12) 0.1389(13)
H19? H -0.0492(15) 0.2801(12) 0.0919(13)
H20? H -0.0209(15) 0.3594(12) 0.0331(13)
H21? H -0.0869(15) 0.3775(12) 0.1087(13)
H22 H 0.0527(31) 0.3422(29) 0.2590(22)
H23? H 0.2101(17) 0.2147(18) 0.2679(12)
H24 H 0.0257(12) 0.1914(11) 0.2882(8)
H25 H 0.0681(12) 0.2398(11) 0.3655(8)
H26 H 0.1326(12) 0.1801(11) 0.3094(8)
H27? H 0.0607(12) 0.1657(11) 0.2845(8)
H28? H 0.0293(12) 0.2633(11) 0.3088(8)
H29? H 0.0981(12) 0.2095(11) 0.3660(8)
H30 H 0.2154(11) 0.3998(10) 0.2744(8)
H31 H 0.2467(11) 0.3044(10) 0.3052(8)
H32 H 0.1790(11) 0.3633(10) 0.3592(8)
H33? H 0.2486(11) 0.3686(10) 0.2726(8)
H34? H 0.2149(11) 0.3372(10) 0.3600(8)
H35? H 0.1463(11) 0.3908(10) 0.3025(8)
Ta1D Ta -0.06193(3) -0.07071(3) -0.09409(3)
Cl1D Cl 0.0081(2) -0.1015(2) 0.0409(2)
Cl2D Cl 0.0913(2) -0.0751(2) -0.1499(2)
Cl3D Cl -0.2007(2) -0.0328(2) -0.0216(2)
Cl4D Cl -0.1167(2) 0.0086(2) -0.2100(2)
N1D N -0.0947(6) -0.1819(6) -0.1215(5)
P1D P -0.1311(2) -0.2804(2) -0.1533(2)
C1D C -0.2441(8) -0.3014(7) -0.1071(7)
C2D C -0.235(1) -0.2999(10) -0.0138(7)
H2D H -0.1877(10) -0.3421(10) 0.0031(7)
H3D H -0.2173(10) -0.2404(10) 0.0034(7)
H4D H -0.2942(10) -0.3157(10) 0.0108(7)
C3D C -0.3168(9) -0.2334(10) -0.1384(10)
H5D H -0.3192(9) -0.2353(10) -0.1975(10)
H6D H -0.3776(9) -0.2479(10) -0.1164(10)
H7D H -0.2988(9) -0.1741(10) -0.1208(10)
H1D H -0.2648(8) -0.3617(7) -0.1236(7)
C4D C -0.0477(30) -0.3623(25) -0.1009(26)
C5D C -0.0749(50) -0.4664(41) -0.1108(37)
H9D H -0.142(5) -0.4722(41) -0.1139(37)
H10D H -0.0468(50) -0.4928(41) -0.1588(37)
H11D H -0.0523(50) -0.4967(41) -0.0624(37)
C8D C 0.0344(15) -0.3431(12) -0.0891(13)
H16D H 0.0394(15) -0.2791(12) -0.0822(13)
H17D H 0.0630(15) -0.3728(12) -0.0430(13)
H18D H 0.0659(15) -0.3606(12) -0.1389(13)
H8D H -0.068(3) -0.3538(25) -0.0437(26)
C9D C -0.1053(31) -0.2997(29) -0.2659(22)
C11D C -0.0803(12) -0.2210(11) -0.3100(8)
H24D H -0.0257(12) -0.1914(11) -0.2882(8)
H25D H -0.0681(12) -0.2398(11) -0.3655(8)
H26D H -0.1326(12) -0.1801(11) -0.3094(8)
C12D C -0.1959(11) -0.347(1) -0.3039(8)
H30D H -0.2154(11) -0.3998(10) -0.2744(8)
H31D H -0.2467(11) -0.3044(10) -0.3052(8)
H32D H -0.1790(11) -0.3633(10) -0.3592(8)
H22D H -0.0527(31) -0.3422(29) -0.2590(22)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
P 1.05
Ta 1.43
|
1100487.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-06 03:02:05 +0200 (Sun, 06 Mar 2016) $
#$Revision: 177946 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100487.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_1100487
loop_
_publ_author_name
'Philipp, G.'
'Harms, K.'
'Dehnicke, K.'
'Maichle-M\"ossmer, C.'
'Abram, U.'
_publ_section_title
;
Phosphaniminato-Komplexe von Niob und Tantal. Die Kristallstrukturen von
[NbCl~4~(NPiPr~3~)(CH~3~CN)], [NbCl~3~(NPiPr~3~)~2~], [TaCl~4~(NPiPr~3~)]~2~
und [TaCl~3~(NPiPr~3~)~2~]
;
_journal_coden_ASTM ZAACAB
_journal_issue 11
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 1927
_journal_page_last 1934
_journal_paper_doi 10.1002/zaac.19966221119
_journal_volume 622
_journal_year 1996
_chemical_formula_sum 'C18 H42 Cl3 N2 P2 Ta'
_space_group_IT_number 9
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall 'C -2yc'
_symmetry_space_group_name_H-M 'C 1 c 1'
_cell_angle_alpha 90
_cell_angle_beta 111.92(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 13.039(3)
_cell_length_b 13.272(2)
_cell_length_c 16.821(4)
_cod_original_sg_symbol_H-M 'C c'
_cod_original_formula_sum 'C18 H42 Cl3 N2 P2 Ta1'
_cod_database_code 1100487
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
Ta1 Ta 0.99932(2) 0.18611(2) 1.00071(2)
Cl1 Cl 0.8613(2) 0.1214(2) 0.86954(14)
Cl2 Cl 0.9314(2) 0.3478(2) 0.93479(14)
Cl3 Cl 1.0318(2) 0.00901(15) 1.0361(2)
P1 P 0.9554(2) 0.2678(2) 1.17779(11)
P2 P 1.26959(15) 0.23425(14) 1.03688(12)
N1 N 0.9770(6) 0.2183(5) 1.0991(4)
N2 N 1.1436(5) 0.2121(5) 1.0114(4)
C1 C 1.0660(7) 0.3562(7) 1.2339(5)
C2 C 1.0752(7) 0.4395(8) 1.1742(6)
C3 C 1.0591(10) 0.3997(10) 1.3165(6)
C4 C 0.8222(7) 0.3356(8) 1.1378(7)
C5 C 0.7718(9) 0.3534(10) 1.2044(7)
C6 C 0.7403(8) 0.2916(9) 1.0581(7)
C7 C 0.9546(8) 0.1720(7) 1.2553(5)
C8 C 1.0670(12) 0.1237(10) 1.2957(8)
C9 C 0.8679(12) 0.0920(8) 1.2122(8)
C10 C 1.3338(7) 0.1265(6) 1.0047(6)
C11 C 1.4423(7) 0.1546(9) 0.9940(8)
C12 C 1.2542(8) 0.0730(7) 0.9271(7)
C13 C 1.2891(8) 0.3505(6) 0.9854(5)
C14 C 1.2343(12) 0.3397(8) 0.8873(7)
C15 C 1.2379(9) 0.4378(7) 1.0150(6)
C16 C 1.3352(7) 0.2517(7) 1.1517(5)
C17 C 1.3159(9) 0.1582(8) 1.1988(5)
C18 C 1.4572(9) 0.2827(10) 1.1837(7)
H1 H 1.1359(7) 0.3175(7) 1.2515(5)
H2 H 1.0641(55) 0.4111(11) 1.1185(14)
H3 H 1.1480(21) 0.4699(35) 1.1982(22)
H4 H 1.0194(37) 0.4904(26) 1.1682(34)
H5 H 1.1290(26) 0.4309(59) 1.3505(27)
H6 H 1.0432(71) 0.3459(14) 1.3492(27)
H7 H 1.0007(49) 0.4497(47) 1.3019(6)
H8 H 0.8392(7) 0.4035(8) 1.1215(7)
H9 H 0.8233(27) 0.3911(49) 1.2520(23)
H10 H 0.7561(58) 0.2892(10) 1.2249(36)
H11 H 0.7038(33) 0.3914(50) 1.1790(14)
H12 H 0.7223(50) 0.2236(23) 1.0695(15)
H13 H 0.7715(26) 0.2901(56) 1.0140(17)
H14 H 0.6738(26) 0.3324(35) 1.0388(29)
H15 H 0.9357(8) 0.2047(7) 1.3010(5)
H16 H 1.1219(17) 0.1753(14) 1.3221(59)
H17 H 1.0854(39) 0.0890(68) 1.2520(14)
H18 H 1.0660(27) 0.0758(59) 1.3390(48)
H19 H 0.8800(52) 0.0654(54) 1.1627(39)
H20 H 0.7948(13) 0.1218(20) 1.1941(57)
H21 H 0.8737(55) 0.0379(37) 1.2525(22)
H22 H 1.3536(7) 0.0776(6) 1.0525(6)
H23 H 1.4986(18) 0.1690(54) 1.0497(10)
H24 H 1.4305(17) 0.2137(34) 0.9577(39)
H25 H 1.4661(32) 0.0988(23) 0.9679(43)
H26 H 1.1929(32) 0.0467(47) 0.9401(16)
H27 H 1.2920(18) 0.0180(35) 0.9116(29)
H28 H 1.2266(46) 0.1200(15) 0.8797(14)
H29 H 1.3692(8) 0.3630(6) 1.0016(5)
H30 H 1.2670(46) 0.2833(37) 0.8687(9)
H31 H 1.2457(58) 0.4010(24) 0.8603(7)
H32 H 1.1557(15) 0.3281(60) 0.8712(8)
H33 H 1.2508(50) 0.4998(10) 0.9895(35)
H34 H 1.2711(40) 0.4430(32) 1.0770(7)
H35 H 1.1590(12) 0.4268(25) 0.9975(38)
H36 H 1.2956(7) 0.3080(7) 1.1664(5)
H37 H 1.2374(10) 0.1441(36) 1.1790(37)
H38 H 1.3443(60) 0.1710(23) 1.2600(7)
H39 H 1.3540(54) 0.1008(16) 1.1870(41)
H40 H 1.4640(11) 0.3463(32) 1.1577(43)
H41 H 1.4992(14) 0.2313(31) 1.1681(48)
H42 H 1.4855(21) 0.2901(65) 1.2455(9)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
P 1.05
Ta 1.43
|
1100488.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-01 06:14:46 +0200 (Tue, 01 Mar 2016) $
#$Revision: 177071 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100488.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_1100488
loop_
_publ_author_name
'Hillwig, Ralf'
'Harms, Klaus'
'Dehnicke, Kurt'
_publ_section_title
;
Die Kristallstruktur von Tris(trimethylstannyl) acetonitril /
Crystal Structure of Tris(trimethylstannyl)-acetonitrile
;
_journal_coden_ASTM ZNBSEN
_journal_issue 1
_journal_name_full
;
Zeitschrift f\"ur Naturforschung, B: A Journal of Chemical Sciences
;
_journal_page_first 145
_journal_page_last 148
_journal_paper_doi 10.1515/znb-1997-0128
_journal_volume 52
_journal_year 1997
_chemical_formula_sum 'C11 H27 N Sn3'
_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 98.55(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.754(1)
_cell_length_b 13.163(2)
_cell_length_c 14.853(1)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_original_formula_sum 'C11 H27 N1 Sn3'
_cod_database_code 1100488
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
Sn1 Sn -0.06288(4) -0.28542(3) 1.09688(3)
Sn2 Sn 0.13981(4) -0.08487(3) 1.22416(3)
Sn3 Sn -0.10131(4) -0.24210(3) 1.33147(3)
C1 C 0.0399(5) -0.2353(4) 1.2299(4)
C2 C 0.1462(6) -0.3077(4) 1.2569(4)
N1 N 0.2319(6) -0.3665(5) 1.2769(4)
C3 C 0.0961(8) -0.3293(6) 1.0193(5)
H1 H 0.1816(17) -0.3419(42) 1.0602(6)
H2 H 0.1105(42) -0.2753(19) 0.9773(28)
H3 H 0.0681(27) -0.3907(25) 0.9854(31)
C4 C -0.1877(9) -0.1644(6) 1.0312(5)
H4 H -0.1999(54) -0.1741(26) 0.9658(6)
H5 H -0.1420(31) -0.0999(7) 1.0464(34)
H6 H -0.2776(24) -0.1645(29) 1.0518(32)
C5 C -0.1838(8) -0.4164(5) 1.1178(5)
H7 H -0.1273(17) -0.4642(18) 1.1569(29)
H8 H -0.2163(45) -0.4482(23) 1.0597(6)
H9 H -0.2627(30) -0.3961(7) 1.1465(32)
C6 C 0.2318(10) -0.0861(6) 1.1021(5)
H10 H 0.2763(56) -0.0213(18) 1.0952(23)
H11 H 0.1605(13) -0.0977(47) 1.0502(7)
H12 H 0.3002(46) -0.1400(31) 1.1055(18)
C7 C -0.0252(7) 0.0222(5) 1.2235(6)
H13 H -0.1113(13) -0.0138(5) 1.2262(40)
H14 H -0.0340(39) 0.0622(30) 1.1681(19)
H15 H -0.0053(29) 0.0667(28) 1.2758(22)
C8 C 0.2958(8) -0.0843(6) 1.3397(5)
H16 H 0.3838(14) -0.0653(43) 1.3215(8)
H17 H 0.3035(42) -0.1516(12) 1.3667(24)
H18 H 0.2717(30) -0.0358(32) 1.3839(17)
C9 C -0.0325(8) -0.1413(7) 1.4420(5)
H19 H -0.0276(58) -0.0727(9) 1.4190(7)
H20 H 0.0585(27) -0.1622(27) 1.4716(25)
H21 H -0.0973(33) -0.1434(34) 1.4856(20)
C10 C -0.0953(8) -0.3948(6) 1.3825(5)
H22 H -0.1205(54) -0.4416(6) 1.3323(7)
H23 H -0.1602(41) -0.4016(12) 1.4257(28)
H24 H -0.0024(16) -0.4103(15) 1.4125(32)
C11 C -0.3048(7) -0.1997(6) 1.2672(5)
H25 H -0.3250(23) -0.2329(33) 1.2085(17)
H26 H -0.3090(18) -0.1266(8) 1.2589(34)
H27 H -0.3725(9) -0.2203(37) 1.3053(19)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
Sn 1.46
|
1100489.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-01 07:31:24 +0200 (Tue, 01 Mar 2016) $
#$Revision: 177085 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100489.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_1100489
loop_
_publ_author_name
'Hillwig, Ralf'
'Kunkel, Frank'
'Harms, Klaus'
'Neum\"uller, Bernhard'
'Dehnicke, Kurt'
_publ_section_title
;
Die Kristallstrukturen von Trimethylbleiiodid und Diphenylbismutchlorid /
Crystal Structures of Trimethyllead Iodide and Diphenylbismuth Chloride
;
_journal_coden_ASTM ZNBSEN
_journal_issue 1
_journal_name_full
;
Zeitschrift f\"ur Naturforschung, B: A Journal of Chemical Sciences
;
_journal_page_first 149
_journal_page_last 152
_journal_paper_doi 10.1515/znb-1997-0129
_journal_volume 52
_journal_year 1997
_chemical_formula_sum 'C3 H9 I Pb'
_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 6.530(1)
_cell_length_b 10.340(2)
_cell_length_c 11.245(2)
_cod_original_formula_sum 'C3 H9 I1 Pb1'
_cod_database_code 1100489
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-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
Pb1 Pb 0.97998(10) 0.69310(7) 0.23919(6)
I1 I 1.1808(2) 0.43624(13) 0.38023(14)
C1 C 1.3014(31) 0.7437(23) 0.2151(20)
H1 H 1.3748(56) 0.6699(51) 0.183(13)
H2 H 1.3602(66) 0.768(14) 0.2911(30)
H3 H 1.3122(34) 0.8159(96) 0.160(11)
C2 C 0.8293(37) 0.5606(21) 0.1146(18)
H4 H 0.725(18) 0.6068(45) 0.071(11)
H5 H 0.767(22) 0.4901(90) 0.1585(21)
H6 H 0.9298(59) 0.526(12) 0.0596(94)
C3 C 0.8161(36) 0.7307(21) 0.4074(16)
H7 H 0.705(15) 0.669(10) 0.4159(68)
H8 H 0.762(21) 0.8179(58) 0.4065(60)
H9 H 0.9101(66) 0.721(15) 0.4736(19)
Pb1C* Pb 1.02002(10) 0.19310(7) 0.26081(6)
I1C* I 0.8192(2) 0.93624(13) 0.11977(14)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
I 1.42
Pb 1.54
|
1100490.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-01 07:31:24 +0200 (Tue, 01 Mar 2016) $
#$Revision: 177085 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100490.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_1100490
loop_
_publ_author_name
'Hillwig, Ralf'
'Kunkel, Frank'
'Harms, Klaus'
'Neum\"uller, Bernhard'
'Dehnicke, Kurt'
_publ_section_title
;
Die Kristallstrukturen von Trimethylbleiiodid und Diphenylbismutchlorid /
Crystal Structures of Trimethyllead Iodide and Diphenylbismuth Chloride
;
_journal_coden_ASTM ZNBSEN
_journal_issue 1
_journal_name_full
;
Zeitschrift f\"ur Naturforschung, B: A Journal of Chemical Sciences
;
_journal_page_first 149
_journal_page_last 152
_journal_paper_doi 10.1515/znb-1997-0129
_journal_volume 52
_journal_year 1997
_chemical_formula_sum 'C24 H20 Bi2 Cl2'
_space_group_IT_number 77
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 77
_symmetry_space_group_name_Hall 'P 4c'
_symmetry_space_group_name_H-M 'P 42'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 8.475(2)
_cell_length_b 8.475(2)
_cell_length_c 16.449(4)
_cod_database_code 1100490
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x,1/2+z
3 -x,-y,z
4 y,-x,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Bi1 Bi 0.00000 0.00000 0.38650
Bi2 Bi 0.50000 0.00000 0.3859(4)
Cl1 Cl 0.2513(4) 0.2073(4) 0.3795(5)
C1 C -0.1220(4) 0.1524(4) 0.4694(5)
C2 C -0.1960(4) 0.0809(4) 0.5353(5)
H1 H -0.1947(4) -0.0307(4) 0.5406(5)
C3 C -0.2719(4) 0.1727(4) 0.5933(5)
H2 H -0.3225(4) 0.1239(4) 0.6383(5)
C4 C -0.2738(4) 0.3360(4) 0.5856(5)
H3 H -0.3257(4) 0.3988(4) 0.6253(5)
C5 C -0.1998(4) 0.4075(4) 0.5198(5)
H4 H -0.2012(4) 0.5191(4) 0.5145(5)
C6 C -0.1239(4) 0.3157(4) 0.4617(5)
H5 H -0.0733(4) 0.3645(4) 0.4167(5)
C7 C 0.6092(4) 0.1847(4) 0.2978(5)
C8 C 0.6097(4) 0.3471(4) 0.3094(5)
H6 H 0.5613(4) 0.3913(4) 0.3562(5)
C9 C 0.6812(4) 0.4450(4) 0.2524(5)
H7 H 0.6815(4) 0.5560(4) 0.2603(5)
C10 C 0.7521(4) 0.3804(4) 0.1839(5)
H8 H 0.8009(4) 0.4473(4) 0.1449(5)
C11 C 0.7515(4) 0.2180(4) 0.1723(5)
H9 H 0.8000(4) 0.1738(4) 0.1254(5)
C12 C 0.6801(4) 0.1201(4) 0.2292(5)
H10 H 0.6797(4) 0.0091(4) 0.2213(5)
C13? C 0.6243(4) 0.1239(4) 0.2936(5)
C14? C 0.6356(4) 0.2868(4) 0.3015(5)
H11? H 0.5863(4) 0.3385(4) 0.3460(5)
C15? C 0.7192(4) 0.3739(4) 0.2443(5)
H12? H 0.7270(4) 0.4853(4) 0.2497(5)
C16? C 0.7915(4) 0.2982(4) 0.1793(5)
H13? H 0.8486(4) 0.3578(4) 0.1402(5)
C17? C 0.7801(4) 0.1353(4) 0.1714(5)
H14? H 0.8295(4) 0.0836(4) 0.1269(5)
C18? C 0.6965(4) 0.0481(4) 0.2286(5)
H15? H 0.6888(4) -0.0632(4) 0.2232(5)
Cl1B* Cl 0.7487(4) -0.2073(4) 0.3795(5)
Bi1B* Bi 1.00000 0.00000 0.38650
C7B* C 0.3908(4) -0.1847(4) 0.2978(5)
C8B* C 0.3903(4) -0.3471(4) 0.3094(5)
H6B* H 0.4387(4) -0.3913(4) 0.3562(5)
C9B* C 0.3188(4) -0.4450(4) 0.2524(5)
H7B* H 0.3185(4) -0.5560(4) 0.2603(5)
C10B* C 0.2479(4) -0.3804(4) 0.1839(5)
H8B* H 0.1991(4) -0.4473(4) 0.1449(5)
C11B* C 0.2485(4) -0.2180(4) 0.1723(5)
H9B* H 0.2000(4) -0.1738(4) 0.1254(5)
C12B* C 0.3199(4) -0.1201(4) 0.2292(5)
H10B* H 0.3203(4) -0.0091(4) 0.2213(5)
Cl1B Cl -0.2513(4) -0.2073(4) 0.3795(5)
C1B C 0.1220(4) -0.1524(4) 0.4694(5)
C2B C 0.1960(4) -0.0809(4) 0.5353(5)
H1B H 0.1947(4) 0.0307(4) 0.5406(5)
C3B C 0.2719(4) -0.1727(4) 0.5933(5)
H2B H 0.3225(4) -0.1239(4) 0.6383(5)
C4B C 0.2738(4) -0.3360(4) 0.5856(5)
H3B H 0.3257(4) -0.3988(4) 0.6253(5)
C5B C 0.1998(4) -0.4075(4) 0.5198(5)
H4B H 0.2012(4) -0.5191(4) 0.5145(5)
C6B C 0.1239(4) -0.3157(4) 0.4617(5)
H5B H 0.0733(4) -0.3645(4) 0.4167(5)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Bi 1.54
Cl 0.99
|
1100491.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 22:53:31 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177576 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100491.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_1100491
loop_
_publ_author_name
'Garbe, Ralf'
'Wocadlo, Sigrid'
'Kang, Hak-Chul'
'Massa, Werner'
'Harms, Klaus'
'Dehnicke, Kurt'
_publ_section_title
;
Phosphaniminato-Komplexe des Arsens. Kristallstrukturen von
[AsCl(NPMe~3~)]~2~Cl~2~, [AsCl(NPMe~3~)~2~SbCl~4~]SbCl~6~ und
[AsCl(NPMe~3~)~2~SnCl~4~] · CH~3~CN
;
_journal_coden_ASTM CHBEAM
_journal_issue 1
_journal_name_full 'Chemische Berichte'
_journal_page_first 109
_journal_page_last 113
_journal_paper_doi 10.1002/cber.19961290120
_journal_volume 129
_journal_year 1996
_chemical_formula_sum 'C6 H18 As2 Cl4 N2 P2'
_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 94.85(1)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.689(2)
_cell_length_b 13.204(2)
_cell_length_c 23.792(4)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 1100491
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
As1 As 0.09142(8) 0.41456(6) 0.31956(4)
As2 As 0.01102(8) 0.39045(6) 0.43565(3)
N1 N -0.0456(6) 0.4367(5) 0.3603(3)
N2 N 0.1542(6) 0.3707(5) 0.4005(3)
P1 P -0.1956(2) 0.4572(2) 0.34209(9)
C1 C -0.2762(9) 0.4505(8) 0.4035(4)
C2 C -0.2286(9) 0.5797(6) 0.3133(4)
C3 C -0.2620(9) 0.3615(7) 0.2961(4)
P2 P 0.2794(2) 0.3036(2) 0.41888(9)
C4 C 0.2420(9) 0.1766(6) 0.4388(4)
C5 C 0.3791(8) 0.3582(7) 0.4738(4)
C6 C 0.3688(8) 0.2946(6) 0.3586(3)
Cl1 Cl 0.0561(2) 0.2562(2) 0.29050(9)
Cl2 Cl -0.0268(2) 0.4816(2) 0.23165(9)
Cl3 Cl -0.0795(2) 0.2362(2) 0.42653(10)
Cl4 Cl 0.1081(2) 0.3213(2) 0.54723(10)
As3 As 0.46429(8) 0.24714(6) 0.12652(3)
N3 N 0.6112(6) 0.3079(5) 0.1063(5)
P3 P 0.7513(2) 0.2629(2) 0.09734(10)
C7 C 0.8321(9) 0.2193(7) 0.1613(4)
C8 C 0.8426(8) 0.3672(7) 0.0744(4)
C9 C 0.7508(8) 0.1714(7) 0.0434(4)
As4 As 0.55436(8) 0.44454(6) 0.08705(4)
N4 N 0.4086(6) 0.3905(5) 0.1106(3)
P4 P 0.2800(2) 0.4414(2) 0.12934(10)
C10 C 0.1746(9) 0.4800(7) 0.0710(4)
C11 C 0.1973(8) 0.3477(7) 0.1639(4)
C12 C 0.3070(9) 0.5450(7) 0.1760(4)
Cl5 Cl 0.6339(2) 0.5161(2) 0.16818(10)
Cl6 Cl 0.5744(2) 0.0681(2) 0.14029(11)
Cl7 Cl 0.4900(2) 0.2626(2) 0.21980(9)
Cl8 Cl 0.4263(2) 0.6284(2) 0.04683(11)
H1 H -0.2367(9) 0.4948(8) 0.4318(4)
H2 H -0.2739(9) 0.3823(8) 0.4175(4)
H3 H -0.3618(9) 0.4710(8) 0.3949(4)
H4 H -0.1950(9) 0.6304(6) 0.33963(4)
H5 H -0.3178(9) 0.5882(6) 0.30694
H6 H -0.1910(9) 0.5865(6) 0.2783(4)
H7 H -0.3512(9) 0.3711(7) 0.2909(4)
H8 H -0.2442(9) 0.2960(7) 0.3125(4)
H9 H -0.2271(9) 0.3657(7) 0.2603(4)
H10 H 0.2057(9) 0.1408(6) 0.4063(4)
H11 H 0.1829(9) 0.1787(6) 0.4670(4)
H12 H 0.3168(9) 0.1424(6) 0.4537(4)
H13 H 0.4007(8) 0.4258(7) 0.4634(4)
H14 H 0.4542(8) 0.3184(7) 0.4801(4)
H15 H 0.3365(8) 0.3602(7) 0.5077(4)
H16 H 0.3197(8) 0.2603(6) 0.3288(3)
H17 H 0.4447(8) 0.2572(6) 0.3683(3)
H18 H 0.3895(8) 0.3613(6) 0.3464(3)
H19 H 0.9156(9) 0.1990(7) 0.1542(4)
H20 H 0.7881(9) 0.1625(7) 0.1753(4)
H21 H 0.8362(9) 0.2727(7) 0.1887(4)
H22 H 0.9259(8) 0.3445(7) 0.0688(4)
H23 H 0.8466(8) 0.4193(7) 0.1026(4)
H24 H 0.8036(8) 0.3935(7) 0.0396(7)
H25 H 0.6997(8) 0.1150(7) 0.0527(4)
H26 H 0.8350(8) 0.1485(7) 0.0397(4)
H27 H 0.7172(8) 0.2008(7) 0.0085(4)
H28 H 0.0948(9) 0.4964(7) 0.0844(4)
H29 H 0.1643(9) 0.4258(7) 0.0442(4)
H30 H 0.2074(9) 0.5385(7) 0.0533(4)
H31 H 0.2512(8) 0.3184(7) 0.1939(4)
H32 H 0.1698(8) 0.2959(7) 0.1373(4)
H33 H 0.1257(8) 0.3778(7) 0.1791(4)
H34 H 0.2289(9) 0.5646(7) 0.1900(4)
H35 H 0.3405(9) 0.6009(7) 0.1563(4)
H36 H 0.3655(9) 0.5259(7) 0.2071(4)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
As 1.27
Cl 0.99
N 0.68
P 1.05
|
1100492.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 22:53:31 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177576 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100492.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_1100492
loop_
_publ_author_name
'Garbe, Ralf'
'Wocadlo, Sigrid'
'Kang, Hak-Chul'
'Massa, Werner'
'Harms, Klaus'
'Dehnicke, Kurt'
_publ_section_title
;
Phosphaniminato-Komplexe des Arsens. Kristallstrukturen von
[AsCl(NPMe~3~)]~2~Cl~2~, [AsCl(NPMe~3~)~2~SbCl~4~]SbCl~6~ und
[AsCl(NPMe~3~)~2~SnCl~4~] · CH~3~CN
;
_journal_coden_ASTM CHBEAM
_journal_issue 1
_journal_name_full 'Chemische Berichte'
_journal_page_first 109
_journal_page_last 113
_journal_paper_doi 10.1002/cber.19961290120
_journal_volume 129
_journal_year 1996
_chemical_formula_sum 'C6 H18 As Cl11 N2 P2 Sb2'
_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 95.84(1)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 26.667(6)
_cell_length_b 7.921(3)
_cell_length_c 25.604(2)
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_original_formula_sum 'C6 H18 As1 Cl11 N2 P2 Sb2'
_cod_database_code 1100492
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
5 -x,-y,-z
6 x,-y,-1/2+z
7 -1/2-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
Sb1 Sb 0.19914(4) 1.02828(14) 0.13198(4)
As1 As 0.08414(6) 1.0294(2) 0.12073(6)
Cl1 Cl 0.0633(2) 0.7807(7) 0.0842(2)
Cl2 Cl 0.2579(2) 1.1309(6) 0.0772(2)
Cl3 Cl 0.2010(2) 0.7616(6) 0.0909(2)
Cl4 Cl 0.2573(2) 0.9291(7) 0.1990(2)
Cl5 Cl 0.2002(2) 1.2973(6) 0.1726(2)
P1 P 0.1277(2) 1.1814(6) 0.0235(2)
P2 P 0.1281(2) 0.8585(6) 0.2234(2)
N1 N 0.1351(5) 1.0996(17) 0.0822(5)
N2 N 0.1352(5) 0.9648(18) 0.1702(5)
C1 C 0.1548(7) 1.0544(23) -0.0222(6)
C2 C 0.0602(6) 1.1941(27) 0.0039(6)
C3 C 0.1534(5) 1.3878(16) 0.0240(5)
C4 C 0.1597(5) 0.9547(16) 0.2793(5)
C5 C 0.1482(4) 0.6487(18) 0.2179(5)
C6 C 0.0622(4) 0.8514(18) 0.2306(5)
Sb2 Sb 0.43526(4) 0.84437(15) 0.13278(4)
Cl6 Cl 0.4311(2) 0.8384(6) 0.2246(2)
Cl7 Cl 0.4420(2) 0.8481(6) 0.0409(2)
Cl8 Cl 0.4533(2) 0.5502(5) 0.1345(2)
Cl9 Cl 0.4173(2) 1.1389(6) 0.1314(2)
Cl10 Cl 0.5228(2) 0.9095(6) 0.1472(2)
Cl11 Cl 0.3492(2) 0.7857(7) 0.1162(2)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
As 1.21
Cl 0.99
N 0.68
P 1.05
Sb 1.44
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