file_name stringlengths 11 11 | content stringlengths 1.16k 56.6M |
|---|---|
1100493.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 22:53:31 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177576 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100493.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100493
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 'C8 H21 As Cl5 N3 P2 Sn'
_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 102.59(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.895(2)
_cell_length_b 14.233(1)
_cell_length_c 17.012(1)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_original_formula_sum 'C8 H21 As1 Cl5 N3 P2 Sn1'
_cod_database_code 1100493
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 0.01029(2) 0.29767(1) 0.14036(1)
As1 As -0.23570(3) 0.45063(2) 0.08410(2)
P1 P 0.04647(9) 0.53285(6) 0.19909(5)
P2 P -0.35806(9) 0.25780(6) 0.02302(5)
Cl1 Cl -0.39098(11) 0.45213(8) 0.17349(6)
Cl2 Cl 0.01998(12) 0.13422(7) 0.10980(7)
Cl3 Cl -0.08841(12) 0.26088(8) 0.25809(5)
Cl4 Cl 0.2682(1) 0.30619(6) 0.22135(6)
Cl5 Cl 0.11350(11) 0.33651(8) 0.02241(5)
N1 N -0.2171(3) 0.3247(2) 0.06699(15)
N2 N -0.0449(3) 0.4449(2) 0.15001(15)
C1 C -0.4281(5) 0.1881(3) 0.0944(2)
C2 C -0.5147(4) 0.3269(3) -0.0308(2)
C3 C -0.3014(4) 0.1818(3) -0.0481(2)
C4 C 0.2104(4) 0.5638(3) 0.1607(2)
C5 C 0.1093(4) 0.5055(3) 0.3033(2)
C6 C -0.0768(4) 0.6330(2) 0.1913(2)
N3 N -0.3459(5) -0.0561(4) 0.0668(4)
C7 C -0.2235(5) -0.0804(3) 0.0884(3)
C8 C -0.0697(6) -0.1114(4) 0.1172(3)
H1 H -0.5121(24) 0.1489(16) 0.0665(3)
H2 H -0.4647(33) 0.2288(3) 0.1320(11)
H3 H -0.3457(11) 0.1486(16) 0.1236(13)
H4 H -0.5976(12) 0.2857(3) -0.0570(13)
H5 H -0.4802(8) 0.3643(14) -0.0712(11)
H6 H -0.5514(19) 0.3680(13) 0.0064(3)
H7 H -0.3872(10) 0.1416(13) -0.0722(12)
H8 H -0.2155(20) 0.1433(13) -0.0211(4)
H9 H -0.2706(29) 0.2188(3) -0.0898(9)
H10 H 0.2678(17) 0.6128(13) 0.194(1)
H11 H 0.1771(4) 0.5865(18) 0.1059(6)
H12 H 0.2755(16) 0.5091(5) 0.1612(15)
H13 H 0.1586(27) 0.5602(6) 0.3319(3)
H14 H 0.1822(23) 0.4539(12) 0.3096(2)
H15 H 0.0214(6) 0.4876(18) 0.3251(4)
H16 H -0.022(1) 0.6844(6) 0.2225(12)
H17 H -0.1671(14) 0.6173(6) 0.2120(13)
H18 H -0.1084(22) 0.6517(10) 0.1353(3)
H19 H -0.0090(12) -0.0965(24) 0.0779(11)
H20 H -0.0690(7) -0.1788(5) 0.1257(21)
H21 H -0.0259(15) -0.0801(20) 0.1676(12)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
As 1.21
Cl 0.99
N 0.68
P 1.05
Sn 1.46
|
1100494.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-05 00:50:59 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177577 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100494.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100494
loop_
_publ_author_name
'Ghassemzadeh, Mitra'
'Harms, Klaus'
'Dehnicke, Kurt'
_publ_section_title
;
Komplexe von Halogenid-Ionen mit 1-Halogen-2-phenylacetylenen.
Kristallstrukturen von PPh~4~[X(I--C\\tb C--Ph)~4~] mit X = Cl, Br, I,
von PPh~4~[Br(Br--C\\tb C--Ph)~4~] und von NMe~4~[F(I--C\\tb C--Ph)~2~]
;
_journal_coden_ASTM CHBEAM
_journal_issue 1
_journal_name_full 'Chemische Berichte'
_journal_page_first 115
_journal_page_last 120
_journal_paper_doi 10.1002/cber.19961290121
_journal_volume 129
_journal_year 1996
_chemical_formula_sum 'C56 H40 Cl I4 P'
_space_group_IT_number 85
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-P 4a'
_symmetry_space_group_name_H-M 'P 4/n :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 16.798(1)
_cell_length_b 16.798(1)
_cell_length_c 8.997(1)
_cod_depositor_comments
;
Following symmetrically equivalent atoms were removed in order to
leave only atoms from asymmetric unit:
C9B* C 0.6890(2) 0.3080(2) 0.1227(4)
C10B* C 0.6900(2) 0.3899(2) 0.1245(4)
C11B* C 0.6474(2) 0.4313(3) 0.2325(5)
C12B* C 0.6039(3) 0.3904(3) 0.3353(5)
C13B* C 0.6022(3) 0.3084(3) 0.3349(5)
C14B* C 0.6445(2) 0.2669(3) 0.2290(5)
C9E* C 0.6920(2) 0.1890(2) -0.1227(4)
C10E* C 0.6101(2) 0.1900(2) -0.1245(4)
C11E* C 0.5687(2) 0.1474(3) -0.2325(5)
C12E* C 0.6096(3) 0.1039(3) -0.3353(5)
C13E* C 0.6916(3) 0.1022(3) -0.3349(5)
C14E* C 0.7331(2) 0.1445(3) -0.2290(5)
C9G* C 0.8080(2) 0.3110(2) -0.1227(4)
C10G* C 0.8899(2) 0.3100(2) -0.1245(4)
C11G* C 0.9313(2) 0.3526(3) -0.2325(5)
C12G* C 0.8904(3) 0.3961(3) -0.3353(5)
C13G* C 0.8084(3) 0.3978(3) -0.3349(5)
C14G* C 0.7669(2) 0.3555(3) -0.2290(5)
Andrius Merkys
2013-11-12
;
_cod_original_sg_symbol_H-M 'P 4/n'
_cod_original_formula_sum 'C56 H40 Cl1 I4 P1'
_cod_database_code 1100494
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-y,x,z
3 1/2-x,1/2-y,z
4 y,1/2-x,z
5 -x,-y,-z
6 -1/2+y,-x,-z
7 -1/2+x,-1/2+y,-z
8 -y,-1/2+x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
I1 I 0.16414(1) 0.09343(1) 0.36960(3)
C1 C 0.0974(2) 0.0015(2) 0.2947(4)
C2 C 0.0541(2) -0.0485(2) 0.2478(4)
C3 C 0.0026(2) -0.1086(2) 0.1894(4)
C4 C -0.0412(2) -0.1585(2) 0.2813(4)
C5 C -0.0902(2) -0.2163(3) 0.2215(5)
C6 C -0.0955(2) -0.2251(2) 0.0693(5)
C7 C -0.0527(2) -0.1762(2) -0.0222(5)
C8 C -0.0052(2) -0.1173(2) 0.0357(4)
Cl1 Cl 0.25000 0.25000 0.4784(2)
P1 P 0.75000 0.25000 0.00000
C9 C 0.8110(2) 0.1920(2) 0.1227(4)
C10 C 0.8100(2) 0.1101(2) 0.1245(4)
C11 C 0.8526(2) 0.0687(3) 0.2325(5)
C12 C 0.8961(3) 0.1096(3) 0.3353(5)
C13 C 0.8978(3) 0.1916(3) 0.3349(5)
C14 C 0.8555(2) 0.2331(3) 0.2290(5)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
Cl 0.99
I 1.40
P 1.05
|
1100495.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-05 00:50:59 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177577 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100495.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100495
loop_
_publ_author_name
'Ghassemzadeh, Mitra'
'Harms, Klaus'
'Dehnicke, Kurt'
_publ_section_title
;
Komplexe von Halogenid-Ionen mit 1-Halogen-2-phenylacetylenen.
Kristallstrukturen von PPh~4~[X(I--C\\tb C--Ph)~4~] mit X = Cl, Br, I,
von PPh~4~[Br(Br--C\\tb C--Ph)~4~] und von NMe~4~[F(I--C\\tb C--Ph)~2~]
;
_journal_coden_ASTM CHBEAM
_journal_issue 1
_journal_name_full 'Chemische Berichte'
_journal_page_first 115
_journal_page_last 120
_journal_paper_doi 10.1002/cber.19961290121
_journal_volume 129
_journal_year 1996
_chemical_formula_sum 'C56 H40 Br I4 P'
_space_group_IT_number 85
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-P 4a'
_symmetry_space_group_name_H-M 'P 4/n :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 16.807(1)
_cell_length_b 16.807(1)
_cell_length_c 9.015(1)
_cod_depositor_comments
;
Following symmetrically equivalent atoms were removed in order to
leave only atoms from asymmetric unit:
C9B* C 0.3056(3) 0.6869(2) 0.3778(5)
C10B* C 0.2633(3) 0.6445(3) 0.2707(6)
C11B* C 0.3034(4) 0.6021(3) 0.1651(6)
C12B* C 0.3856(4) 0.6005(3) 0.1644(6)
C13B* C 0.4275(3) 0.6420(3) 0.2681(6)
C14B* C 0.3885(3) 0.6860(3) 0.3764(5)
H10B* H 0.4179(3) 0.7150(3) 0.4484(5)
H9B* H 0.4840(3) 0.6409(3) 0.2663(6)
H8B* H 0.4130(4) 0.5704(3) 0.0913(6)
H7B* H 0.2746(4) 0.5734(3) 0.0918(6)
H6B* H 0.2068(3) 0.6451(3) 0.2711(6)
C9E* C 0.3131(3) 0.8056(2) 0.6222(5)
C10E* C 0.3555(3) 0.7633(3) 0.7293(6)
C11E* C 0.3979(4) 0.8034(3) 0.8349(6)
C12E* C 0.3995(4) 0.8856(3) 0.8356(6)
C13E* C 0.3580(3) 0.9275(3) 0.7319(6)
C14E* C 0.3140(3) 0.8885(3) 0.6236(5)
H10E* H 0.2850(3) 0.9179(3) 0.5516(5)
H9E* H 0.3591(3) 0.9840(3) 0.7337(6)
H8E* H 0.4296(4) 0.9130(3) 0.9087(6)
H7E* H 0.4266(4) 0.7746(3) 0.9082(6)
H6E* H 0.3549(3) 0.7068(3) 0.7289(6)
C9G* C 0.1869(3) 0.6944(2) 0.6222(5)
C10G* C 0.1445(3) 0.7367(3) 0.7293(6)
C11G* C 0.1021(4) 0.6966(3) 0.8349(6)
C12G* C 0.1005(4) 0.6144(3) 0.8356(6)
C13G* C 0.1420(3) 0.5725(3) 0.7319(6)
C14G* C 0.1860(3) 0.6115(3) 0.6236(5)
H10G* H 0.2150(3) 0.5821(3) 0.5516(5)
H9G* H 0.1409(3) 0.5160(3) 0.7337(6)
H8G* H 0.0704(4) 0.5870(3) 0.9087(6)
H7G* H 0.0734(4) 0.7254(3) 0.9082(6)
H6G* H 0.1451(3) 0.7932(3) 0.7289(6)
Andrius Merkys
2013-11-12
;
_cod_original_sg_symbol_H-M 'P 4/n'
_cod_original_formula_sum 'C56 H40 Br1 I4 P1'
_cod_database_code 1100495
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-y,x,z
3 1/2-x,1/2-y,z
4 y,1/2-x,z
5 -x,-y,-z
6 -1/2+y,-x,-z
7 -1/2+x,-1/2+y,-z
8 -y,-1/2+x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
I1 I 0.08925(2) 0.15655(2) 0.13102(3)
P1 P 0.25000 0.75000 0.50000
Br1 Br 0.25000 0.25000 0.02817(12)
C1 C -0.0031(3) 0.0898(3) 0.2053(5)
C2 C -0.0544(3) 0.0483(3) 0.2519(5)
C3 C -0.1156(3) -0.0011(3) 0.3134(5)
C4 C -0.1237(3) -0.0081(3) 0.4651(5)
C5 C -0.1840(3) -0.0535(3) 0.5246(6)
C6 C -0.2352(3) -0.0939(3) 0.4343(6)
C7 C -0.2276(3) -0.0897(3) 0.2825(6)
C8 C -0.1682(3) -0.0421(3) 0.2216(6)
C9 C 0.1944(3) 0.8131(2) 0.3778(5)
C10 C 0.2367(3) 0.8555(3) 0.2707(6)
C11 C 0.1966(4) 0.8979(3) 0.1651(6)
C12 C 0.1144(4) 0.8995(3) 0.1644(6)
C13 C 0.0725(3) 0.8580(3) 0.2681(6)
C14 C 0.1115(3) 0.8140(3) 0.3764(5)
H1 H -0.0875(3) 0.0186(3) 0.5289(5)
H2 H -0.1899(3) -0.0567(3) 0.6292(6)
H3 H -0.2764(3) -0.1252(3) 0.4767(6)
H4 H -0.2625(3) -0.1189(3) 0.2200(6)
H5 H -0.1636(3) -0.0375(3) 0.1169(6)
H6 H 0.2932(3) 0.8549(3) 0.2711(6)
H7 H 0.2254(4) 0.9266(3) 0.0918(6)
H8 H 0.0870(4) 0.9296(3) 0.0913(6)
H9 H 0.0160(3) 0.8591(3) 0.2663(6)
H10 H 0.0821(3) 0.7850(3) 0.4484(5)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Br 1.21
I 1.40
P 1.05
|
1100496.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-05 00:50:59 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177577 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100496.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100496
loop_
_publ_author_name
'Ghassemzadeh, Mitra'
'Harms, Klaus'
'Dehnicke, Kurt'
_publ_section_title
;
Komplexe von Halogenid-Ionen mit 1-Halogen-2-phenylacetylenen.
Kristallstrukturen von PPh~4~[X(I--C\\tb C--Ph)~4~] mit X = Cl, Br, I,
von PPh~4~[Br(Br--C\\tb C--Ph)~4~] und von NMe~4~[F(I--C\\tb C--Ph)~2~]
;
_journal_coden_ASTM CHBEAM
_journal_issue 1
_journal_name_full 'Chemische Berichte'
_journal_page_first 115
_journal_page_last 120
_journal_paper_doi 10.1002/cber.19961290121
_journal_volume 129
_journal_year 1996
_chemical_formula_sum 'C56 H40 I5 P'
_space_group_IT_number 85
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_Hall '-P 4a'
_symmetry_space_group_name_H-M 'P 4/n :2'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 17.02(1)
_cell_length_b 17.02(1)
_cell_length_c 9.881(1)
_cod_depositor_comments
;
Following symmetrically equivalent atoms were removed in order to
leave only atoms from asymmetric unit:
C9B* C 0.3031(2) 0.6862(2) 0.3767(4)
C10B* C 0.2617(2) 0.6466(2) 0.2658(4)
C11B* C 0.3005(3) 0.6030(3) 0.1592(5)
C12B* C 0.3817(3) 0.5980(2) 0.1627(5)
C13B* C 0.4230(2) 0.6364(2) 0.2716(5)
C14B* C 0.3848(2) 0.6812(2) 0.3789(4)
H10B* H 0.4147(2) 0.7061(2) 0.4480(4)
H9B* H 0.4786(2) 0.6323(2) 0.2735(5)
H8B* H 0.4096(3) 0.5698(2) 0.0949(5)
H7B* H 0.2712(3) 0.5787(3) 0.0890(5)
H6B* H 0.2060(2) 0.6497(2) 0.2639(4)
C9E* C 0.3138(2) 0.8031(2) 0.6233(4)
C10E* C 0.3534(2) 0.7617(2) 0.7342(4)
C11E* C 0.3970(3) 0.8005(3) 0.8408(5)
C12E* C 0.4020(3) 0.8817(2) 0.8373(5)
C13E* C 0.3636(2) 0.9230(2) 0.7284(5)
C14E* C 0.3188(2) 0.8848(2) 0.6211(4)
H10E* H 0.2939(2) 0.9147(2) 0.5520(4)
H9E* H 0.3677(2) 0.9786(2) 0.7265(5)
H8E* H 0.4302(3) 0.9096(2) 0.9051(5)
H7E* H 0.4213(3) 0.7712(3) 0.9110(5)
H6E* H 0.3503(2) 0.7060(2) 0.7361(4)
C9G* C 0.1862(2) 0.6969(2) 0.6233(4)
C10G* C 0.1466(2) 0.7383(2) 0.7342(4)
C11G* C 0.1030(3) 0.6995(3) 0.8408(5)
C12G* C 0.0980(3) 0.6183(2) 0.8373(5)
C13G* C 0.1364(2) 0.5770(2) 0.7284(5)
C14G* C 0.1812(2) 0.6152(2) 0.6211(4)
H10G* H 0.2061(2) 0.5853(2) 0.5520(4)
H9G* H 0.1323(2) 0.5214(2) 0.7265(5)
H8G* H 0.0698(3) 0.5904(2) 0.9051(5)
H7G* H 0.0787(3) 0.7288(3) 0.9110(5)
H6G* H 0.1497(2) 0.7940(2) 0.7361(4)
Andrius Merkys
2013-11-12
;
_cod_original_sg_symbol_H-M 'P 4/n'
_cod_original_formula_sum 'C56 H40 I5 P1'
_cod_database_code 1100496
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-y,x,z
3 1/2-x,1/2-y,z
4 y,1/2-x,z
5 -x,-y,-z
6 -1/2+y,-x,-z
7 -1/2+x,-1/2+y,-z
8 -y,-1/2+x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
I1 I 0.07841(1) 0.14312(1) 0.13809(3)
P1 P 0.25000 0.75000 0.50000
I2 I 0.25000 0.25000 0.06662(6)
C1 C -0.0144(2) 0.0781(2) 0.2055(4)
C2 C -0.0664(2) 0.0382(2) 0.2514(4)
C3 C -0.1292(2) -0.0080(2) 0.3131(4)
C4 C -0.1377(2) -0.0147(2) 0.4679(4)
C5 C -0.1989(2) -0.0569(2) 0.5279(4)
C6 C -0.2509(2) -0.0949(2) 0.4351(5)
C7 C -0.2426(2) -0.0904(2) 0.2818(5)
C8 C -0.1827(2) -0.0469(2) 0.2206(4)
C9 C 0.1969(2) 0.8138(2) 0.3767(4)
C10 C 0.2383(2) 0.8534(2) 0.2658(4)
C11 C 0.1995(3) 0.8970(3) 0.1592(5)
C12 C 0.1183(3) 0.9020(2) 0.1627(5)
C13 C 0.0770(2) 0.8636(2) 0.2716(5)
C14 C 0.1152(2) 0.8188(2) 0.3789(4)
H1 H -0.1003(2) 0.0106(2) 0.5243(4)
H2 H -0.2055(2) -0.0601(2) 0.6232(4)
H3 H -0.2931(2) -0.1247(2) 0.4711(5)
H4 H -0.2790(2) -0.1180(2) 0.2265(5)
H5 H -0.1774(2) -0.0430(2) 0.1251(4)
H6 H 0.2940(2) 0.8503(2) 0.2639(4)
H7 H 0.2288(3) 0.9213(3) 0.0890(5)
H8 H 0.0904(3) 0.9302(2) 0.0949(5)
H9 H 0.0214(2) 0.8677(2) 0.2735(5)
H10 H 0.0853(2) 0.7939(2) 0.4480(4)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
I 1.40
P 1.05
|
1100497.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-05 00:50:59 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177577 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100497.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100497
loop_
_publ_author_name
'Ghassemzadeh, Mitra'
'Harms, Klaus'
'Dehnicke, Kurt'
_publ_section_title
;
Komplexe von Halogenid-Ionen mit 1-Halogen-2-phenylacetylenen.
Kristallstrukturen von PPh~4~[X(I--C\\tb C--Ph)~4~] mit X = Cl, Br, I,
von PPh~4~[Br(Br--C\\tb C--Ph)~4~] und von NMe~4~[F(I--C\\tb C--Ph)~2~]
;
_journal_coden_ASTM CHBEAM
_journal_issue 1
_journal_name_full 'Chemische Berichte'
_journal_page_first 115
_journal_page_last 120
_journal_paper_doi 10.1002/cber.19961290121
_journal_volume 129
_journal_year 1996
_chemical_formula_sum 'C56 H40 Br5 P'
_space_group_IT_number 13
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2yac'
_symmetry_space_group_name_H-M 'P 1 2/n 1'
_cell_angle_alpha 90
_cell_angle_beta 95.24(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 15.383(4)
_cell_length_b 8.530(2)
_cell_length_c 18.636(3)
_cod_depositor_comments
;
Following symmetrically equivalent atoms were removed in order to
leave only atoms from asymmetric unit:
C17A* C 0.8133(8) -0.6577(16) 0.1981(7)
C18A* C 0.8586(10) -0.7784(18) 0.2359(9)
C19A* C 0.9046(11) -0.8889(21) 0.2001(11)
C20A* C 0.9015(10) -0.8760(19) 0.1271(12)
C21A* C 0.8574(11) -0.7600(22) 0.0876(8)
C22A* C 0.8114(9) -0.6496(17) 0.1258(8)
H15A* H 0.7793(9) -0.5699(17) 0.1007(8)
H14A* H 0.8579(11) -0.7545(22) 0.0372(8)
H13A* H 0.9314(10) -0.9515(19) 0.1020(12)
H12A* H 0.9366(11) -0.9691(21) 0.2251(11)
H11A* H 0.8579(10) -0.7848(18) 0.2862(9)
C23A* C 0.8186(7) -0.4039(14) 0.3073(6)
C24A* C 0.9078(8) -0.4057(17) 0.3111(7)
C25A* C 0.9556(9) -0.2935(18) 0.3522(7)
C26A* C 0.9172(11) -0.1809(17) 0.3880(7)
C27A* C 0.8253(11) -0.1800(16) 0.3825(8)
C28A* C 0.7754(9) -0.2880(17) 0.3446(7)
H20A* H 0.7142(9) -0.2856(17) 0.3432(7)
H19A* H 0.7970(11) -0.1004(16) 0.4064(8)
H18A* H 0.9501(11) -0.1058(17) 0.4157(7)
H17A* H 1.0169(9) -0.2971(18) 0.3549(7)
H16A* H 0.9368(9) -0.4825(17) 0.2861(7)
Andrius Merkys
2013-11-12
;
_cod_original_sg_symbol_H-M 'P 2/n'
_cod_original_formula_sum 'C56 H40 Br5 P1'
_cod_database_code 1100497
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,-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
Br1 Br 0.14819(10) 0.1513(2) 0.06813(9)
Br2 Br 0.40517(9) 0.1619(2) 0.15529(7)
Br3 Br 0.25000 0.0935(3) 0.25000
C1 C 0.0811(10) 0.2188(17) -0.0108(9)
C2 C 0.0339(11) 0.2637(17) -0.0597(9)
C3 C -0.0227(9) 0.3250(18) -0.1191(8)
C4 C -0.0706(9) 0.2243(18) -0.1677(8)
C5 C -0.1207(9) 0.2834(19) -0.2259(8)
C6 C -0.1264(10) 0.4433(22) -0.2344(8)
C7 C -0.0804(12) 0.5455(20) -0.1892(9)
C8 C -0.0309(10) 0.4850(18) -0.1282(8)
C9 C 0.4897(9) 0.2118(15) 0.0968(7)
C10 C 0.5432(10) 0.2428(17) 0.0573(7)
C11 C 0.6071(8) 0.2887(16) 0.0093(7)
C12 C 0.6253(9) 0.4452(17) 0.0019(7)
C13 C 0.6855(10) 0.4927(17) -0.0429(8)
C14 C 0.7260(9) 0.3827(20) -0.0808(8)
C15 C 0.7081(10) 0.2249(19) -0.0753(8)
C16 C 0.6480(9) 0.1776(16) -0.0294(7)
P1 P 0.75000 -0.5299(6) 0.25000
C17 C 0.6867(8) -0.6577(16) 0.3019(7)
C18 C 0.6414(10) -0.7784(18) 0.2641(9)
C19 C 0.5954(11) -0.8889(21) 0.2999(11)
C20 C 0.5985(10) -0.8760(19) 0.3729(12)
C21 C 0.6426(11) -0.7600(22) 0.4124(8)
C22 C 0.6886(9) -0.6496(17) 0.3742(8)
C23 C 0.6814(7) -0.4039(14) 0.1927(6)
C24 C 0.5922(8) -0.4057(17) 0.1889(7)
C25 C 0.5444(9) -0.2935(18) 0.1478(7)
C26 C 0.5828(11) -0.1809(17) 0.1120(7)
C27 C 0.6747(11) -0.1800(16) 0.1175(8)
C28 C 0.7246(9) -0.2880(17) 0.1554(7)
H1 H -0.0682(9) 0.1154(18) -0.1601(8)
H2 H -0.1508(9) 0.2158(19) -0.2595(8)
H3 H -0.1634(10) 0.4838(22) -0.2729(8)
H4 H -0.0816(12) 0.6538(20) -0.1987(9)
H5 H -0.0036(10) 0.5535(18) -0.0936(8)
H6 H 0.5960(9) 0.5201(17) 0.0279(7)
H7 H 0.6987(10) 0.5996(17) -0.0474(8)
H8 H 0.7675(9) 0.4152(10) -0.1117(8)
H9 H 0.7364(10) 0.1510(19) -0.1025(8)
H10 H 0.6351(9) 0.0707(16) -0.0245(7)
H11 H 0.6421(10) -0.7848(18) 0.2138(9)
H12 H 0.5634(11) -0.9691(21) 0.2749(11)
H13 H 0.5686(10) -0.9515(19) 0.3980(12)
H14 H 0.6421(11) -0.7545(22) 0.4628(8)
H15 H 0.7207(9) -0.5699(17) 0.3993(8)
H16 H 0.5632(9) -0.4825(17) 0.2139(7)
H17 H 0.4831(9) -0.2971(18) 0.1451(7)
H18 H 0.5499(11) -0.1058(17) 0.0843(7)
H19 H 0.7030(11) -0.1004(16) 0.0936(8)
H20 H 0.7858(9) -0.2856(17) 0.1568(7)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Br 1.21
P 1.05
|
1100498.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-05 00:50:59 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177577 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100498.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100498
loop_
_publ_author_name
'Ghassemzadeh, Mitra'
'Harms, Klaus'
'Dehnicke, Kurt'
_publ_section_title
;
Komplexe von Halogenid-Ionen mit 1-Halogen-2-phenylacetylenen.
Kristallstrukturen von PPh~4~[X(I--C\\tb C--Ph)~4~] mit X = Cl, Br, I,
von PPh~4~[Br(Br--C\\tb C--Ph)~4~] und von NMe~4~[F(I--C\\tb C--Ph)~2~]
;
_journal_coden_ASTM CHBEAM
_journal_issue 1
_journal_name_full 'Chemische Berichte'
_journal_page_first 115
_journal_page_last 120
_journal_paper_doi 10.1002/cber.19961290121
_journal_volume 129
_journal_year 1996
_chemical_formula_sum 'C20 H22 F I2 N'
_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 100.21(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.250(1)
_cell_length_b 10.093(1)
_cell_length_c 15.337(2)
_cod_original_sg_symbol_H-M 'P 21'
_cod_original_formula_sum 'C20 H22 F1 I2 N1'
_cod_database_code 1100498
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
I1 I 0.14604(5) 0.49990 0.79063(2)
C1 C -0.5362(8) 0.8146(6) 0.8087(4)
C2 C -0.6646(8) 0.8839(6) 0.7789(4)
C3 C -0.8240(8) 0.9603(5) 0.7379(3)
C4 C -1.0009(8) 0.9038(6) 0.7303(4)
C5 C -1.1579(9) 0.9724(8) 0.6875(5)
C6 C -1.1374(11) 1.0968(8) 0.6523(4)
C7 C -0.9606(11) 1.1536(7) 0.6612(4)
C8 C -0.8067(10) 1.0862(6) 0.7038(4)
I2 I -0.32010(5) 0.69108(4) 0.85698(2)
C9 C 0.3069(9) 0.4648(6) 0.6972(4)
C10 C 0.4032(8) 0.4391(7) 0.6446(4)
C11 C 0.5287(9) 0.4116(8) 0.5834(4)
C12 C 0.4779(13) 0.3199(10) 0.5147(5)
C13 C 0.6004(18) 0.2921(13) 0.4579(5)
C14 C 0.7730(16) 0.3549(15) 0.4683(7)
C15 C 0.8241(12) 0.4461(14) 0.5347(7)
C16 C 0.7006(10) 0.4748(11) 0.5937(6)
N1 N -0.2352(7) 0.2140(5) 0.9228(3)
C17 C -0.2262(11) 0.2933(7) 1.0048(4)
C18 C -0.3236(13) 0.0834(8) 0.9347(6)
C19 C -0.3403(10) 0.2874(8) 0.8445(5)
C20 C -0.0402(9) 0.1920(9) 0.9072(4)
F1 F -0.0513(5) 0.5358(3) 0.9110(2)
H1 H -1.0147(8) 0.8193(6) 0.7542(4)
H2 H -1.2776(9) 0.9342(8) 0.6824(5)
H3 H -1.2429(11) 1.1426(8) 0.6226(4)
H4 H -0.9465(11) 1.2384(7) 0.6380(4)
H5 H -0.6877(10) 1.1257(6) 0.7099(4)
H6 H 0.3607(13) 0.2775(10) 0.5074(5)
H7 H 0.5668(18) 0.2303(13) 0.4120(5)
H8 H 0.8559(16) 0.3350(15) 0.4294(7)
H9 H 0.9406(12) 0.4892(14) 0.5408(7)
H10 H 0.7349(10) 0.5364(11) 0.6397(6)
H11 H -0.1665(76) 0.3777(25) 0.9978(15)
H12 H -0.1540(72) 0.2457(28) 1.0543(8)
H13 H -0.3520(12) 0.3085(50) 1.0160(22)
H14 H -0.3173(90) 0.0274(26) 0.8839(23)
H15 H -0.4536(30) 0.0967(10) 0.9401(47)
H16 H -0.2573(63) 0.0411(32) 0.9880(27)
H17 H -0.2765(51) 0.3700(31) 0.8372(26)
H18 H -0.4664(31) 0.3060(56) 0.8541(19)
H19 H -0.3460(78) 0.2337(28) 0.7916(8)
H20 H 0.0215(29) 0.2768(10) 0.9045(40)
H21 H -0.0438(10) 0.1451(52) 0.8518(20)
H22 H 0.0286(27) 0.1399(52) 0.9554(21)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
F 0.64
I 1.40
N 0.68
|
1100499.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-05 01:44:24 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177578 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/04/1100499.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100499
loop_
_publ_author_name
'Ghassemzadeh, Mitra'
'Harms, Klaus'
'Dehnicke, Kurt'
_publ_section_title
;
Komplexe von Halogenid-Ionen mit Diiodacetylen. Die Kristallstrukturen
von PPh~4~[X(I-C\\tb C-I)~2~] mit X = Cl, Br, I
;
_journal_coden_ASTM CHBEAM
_journal_issue 2
_journal_name_full 'Chemische Berichte'
_journal_page_first 259
_journal_page_last 262
_journal_paper_doi 10.1002/cber.19961290224
_journal_volume 129
_journal_year 1996
_chemical_formula_sum 'C28 H20 Cl I4 P'
_space_group_IT_number 113
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 113
_symmetry_space_group_name_Hall 'P -4 2ab'
_symmetry_space_group_name_H-M 'P -4 21 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 14.434(1)
_cell_length_b 14.434(1)
_cell_length_c 7.147(1)
_cod_depositor_comments
;
Following symmetrically equivalent atoms were removed in order to
leave only atoms from asymmetric unit:
C3A* C 1.0137(3) 0.9011(3) 0.8502(5)
C4A* C 1.0793(3) 0.9040(3) 0.7063(5)
C5A* C 1.0914(3) 0.8285(3) 0.5926(5)
C6A* C 1.0383(3) 0.7497(3) 0.6175(7)
C7A* C 0.9721(3) 0.7472(4) 0.7570(7)
C8A* C 0.9593(3) 0.8224(3) 0.8749(6)
H5A* H 0.9145(3) 0.8203(3) 0.9702(6)
H4A* H 0.9353(3) 0.6940(4) 0.7722(7)
H3A* H 1.0471(3) 0.6979(3) 0.5396(7)
H2A* H 1.1362(3) 0.8302(3) 0.4972(5)
H1A* H 1.1150(3) 0.9576(3) 0.6875(5)
C3C* C 0.9011(3) 0.9863(3) 1.1498(5)
C4C* C 0.9040(3) 0.9207(3) 1.2937(5)
C5C* C 0.8285(3) 0.9086(3) 1.4074(5)
C6C* C 0.7497(3) 0.9617(3) 1.3825(7)
C7C* C 0.7472(3) 1.0279(4) 1.2430(7)
C8C* C 0.8224(3) 1.0407(3) 1.1251(6)
H5C* H 0.8203(3) 1.0855(3) 1.0298(6)
H4C* H 0.6940(3) 1.0647(4) 1.2278(7)
H3C* H 0.6979(3) 0.9529(3) 1.4604(7)
H2C* H 0.8302(3) 0.8638(3) 1.5028(5)
H1C* H 0.9576(3) 0.8850(3) 1.3125(5)
C3E* C 0.9863(3) 1.0989(3) 0.8502(5)
C4E* C 0.9207(3) 1.0960(3) 0.7063(5)
C5E* C 0.9086(3) 1.1715(3) 0.5926(5)
C6E* C 0.9617(3) 1.2503(3) 0.6175(7)
C7E* C 1.0279(3) 1.2528(4) 0.7570(7)
C8E* C 1.0407(3) 1.1776(3) 0.8749(6)
H5E* H 1.0855(3) 1.1797(3) 0.9702(6)
H4E* H 1.0647(3) 1.3060(4) 0.7722(7)
H3E* H 0.9529(3) 1.3021(3) 0.5396(7)
H2E* H 0.8638(3) 1.1698(3) 0.4972(5)
H1E* H 0.8850(3) 1.0424(3) 0.6875(5)
Andrius Merkys
2013-11-12
;
_cod_original_formula_sum 'C28 H20 Cl1 I4 P1'
_cod_database_code 1100499
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 y,-x,-z
3 1/2+x,1/2-y,-z
4 -x,-y,z
5 1/2-y,1/2-x,z
6 -y,x,-z
7 1/2-x,1/2+y,-z
8 1/2+y,1/2+x,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
I1 I 0.85439(2) 0.64561(2) 1.23803(5)
I2 I 0.63434(2) 0.86566(2) 0.86627(5)
C1 C 0.7669(3) 0.7331(3) 1.1030(8)
C2 C 0.7183(3) 0.7817(3) 1.0164(8)
Cl1 Cl 1.00000 0.50000 1.3943(3)
P1 P 1.00000 1.00000 1.00000
C3 C 1.0989(3) 1.0137(3) 1.1498(5)
C4 C 1.0960(3) 1.0793(3) 1.2937(5)
C5 C 1.1715(3) 1.0914(3) 1.4074(5)
C6 C 1.2503(3) 1.0383(3) 1.3825(7)
C7 C 1.2528(3) 0.9721(4) 1.2430(7)
C8 C 1.1776(3) 0.9593(3) 1.1251(6)
H1 H 1.0424(3) 1.1150(3) 1.3125(5)
H2 H 1.1698(3) 1.1362(3) 1.5028(5)
H3 H 1.3021(3) 1.0471(3) 1.4604(7)
H4 H 1.3060(3) 0.9353(4) 1.2278(7)
H5 H 1.1797(3) 0.9145(3) 1.0298(6)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
I 1.40
P 1.05
|
1100500.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-05 01:44:24 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177578 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100500.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100500
loop_
_publ_author_name
'Ghassemzadeh, Mitra'
'Harms, Klaus'
'Dehnicke, Kurt'
_publ_section_title
;
Komplexe von Halogenid-Ionen mit Diiodacetylen. Die Kristallstrukturen
von PPh~4~[X(I-C\\tb C-I)~2~] mit X = Cl, Br, I
;
_journal_coden_ASTM CHBEAM
_journal_issue 2
_journal_name_full 'Chemische Berichte'
_journal_page_first 259
_journal_page_last 262
_journal_paper_doi 10.1002/cber.19961290224
_journal_volume 129
_journal_year 1996
_chemical_formula_sum 'C28 H20 Br I4 P'
_space_group_IT_number 113
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 113
_symmetry_space_group_name_Hall 'P -4 2ab'
_symmetry_space_group_name_H-M 'P -4 21 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 14.499(1)
_cell_length_b 14.499(1)
_cell_length_c 7.167(1)
_cod_depositor_comments
;
Following symmetrically equivalent atoms were removed in order to
leave only atoms from asymmetric unit:
C3A* C 1.0138(4) 0.9016(4) 0.8537(9)
C4A* C 1.0793(5) 0.9039(5) 0.7070(9)
C5A* C 1.0919(6) 0.8285(5) 0.5933(10)
C6A* C 1.0365(5) 0.7526(6) 0.6164(11)
C7A* C 0.9743(5) 0.7496(6) 0.7561(14)
C8A* C 0.9615(5) 0.8226(5) 0.8736(11)
H5A* H 0.9169(5) 0.8191(5) 0.9685(11)
H4A* H 0.9388(5) 0.6960(6) 0.7731(14)
H3A* H 1.0419(5) 0.7023(6) 0.5343(11)
H2A* H 1.1379(6) 0.8289(5) 0.5009(10)
H1A* H 1.1145(5) 0.9574(5) 0.6873(9)
C3C* C 0.9016(4) 0.9862(4) 1.1463(9)
C4C* C 0.9039(5) 0.9207(5) 1.2930(9)
C5C* C 0.8285(6) 0.9081(5) 1.4067(10)
C6C* C 0.7526(5) 0.9635(6) 1.3836(11)
C7C* C 0.7496(5) 1.0257(6) 1.2439(14)
C8C* C 0.8226(5) 1.0385(5) 1.1264(11)
H5C* H 0.8191(5) 1.0831(5) 1.0315(11)
H4C* H 0.6960(5) 1.0612(6) 1.2269(14)
H3C* H 0.7023(5) 0.9581(6) 1.4657(11)
H2C* H 0.8289(6) 0.8621(5) 1.4991(10)
H1C* H 0.9574(5) 0.8855(5) 1.3127(9)
C3E* C 0.9862(4) 1.0984(4) 0.8537(9)
C4E* C 0.9207(5) 1.0961(5) 0.7070(9)
C5E* C 0.9081(6) 1.1715(5) 0.5933(10)
C6E* C 0.9635(5) 1.2474(6) 0.6164(11)
C7E* C 1.0257(5) 1.2504(6) 0.7561(14)
C8E* C 1.0385(5) 1.1774(5) 0.8736(11)
H5E* H 1.0831(5) 1.1809(5) 0.9685(11)
H4E* H 1.0612(5) 1.3040(6) 0.7731(14)
H3E* H 0.9581(5) 1.2977(6) 0.5343(11)
H2E* H 0.8621(6) 1.1711(5) 0.5009(10)
H1E* H 0.8855(5) 1.0426(5) 0.6873(9)
Andrius Merkys
2013-11-12
;
_cod_original_formula_sum 'C28 H20 Br1 I4 P1'
_cod_database_code 1100500
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 y,-x,-z
3 1/2+x,1/2-y,-z
4 -x,-y,z
5 1/2-y,1/2-x,z
6 -y,x,-z
7 1/2-x,1/2+y,-z
8 1/2+y,1/2+x,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
I1 I 0.85370(3) 0.64630(3) 1.23828(10)
I2 I 0.63512(3) 0.86488(3) 0.86415(10)
C1 C 0.7668(5) 0.7332(5) 1.1050(15)
C2 C 0.7186(5) 0.7814(5) 1.0150(15)
Br1 Br 1.00000 0.50000 1.4090(3)
P1 P 1.00000 1.00000 1.00000
C3 C 1.0984(4) 1.0138(4) 1.1463(9)
C4 C 1.0961(5) 1.0793(5) 1.2930(9)
C5 C 1.1715(6) 1.0919(5) 1.4067(10)
C6 C 1.2474(5) 1.0365(6) 1.3836(11)
C7 C 1.2504(5) 0.9743(6) 1.2439(14)
C8 C 1.1774(5) 0.9615(5) 1.1264(11)
H1 H 1.0426(5) 1.1145(5) 1.3127(9)
H2 H 1.1711(6) 1.1379(5) 1.4991(10)
H3 H 1.2977(5) 1.0419(6) 1.4657(11)
H4 H 1.3040(5) 0.9388(6) 1.2269(14)
H5 H 1.1809(5) 0.9169(5) 1.0315(11)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Br 1.21
I 1.40
P 1.05
|
1100501.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-05 01:44:24 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177578 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100501.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100501
loop_
_publ_author_name
'Ghassemzadeh, Mitra'
'Harms, Klaus'
'Dehnicke, Kurt'
_publ_section_title
;
Komplexe von Halogenid-Ionen mit Diiodacetylen. Die Kristallstrukturen
von PPh~4~[X(I-C\\tb C-I)~2~] mit X = Cl, Br, I
;
_journal_coden_ASTM CHBEAM
_journal_issue 2
_journal_name_full 'Chemische Berichte'
_journal_page_first 259
_journal_page_last 262
_journal_paper_doi 10.1002/cber.19961290224
_journal_volume 129
_journal_year 1996
_chemical_formula_sum 'C28 H20 I5 P'
_space_group_IT_number 113
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 113
_symmetry_space_group_name_Hall 'P -4 2ab'
_symmetry_space_group_name_H-M 'P -4 21 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 14.618(7)
_cell_length_b 14.618(7)
_cell_length_c 7.123(6)
_cod_depositor_comments
;
Following symmetrically equivalent atoms were removed in order to
leave only atoms from asymmetric unit:
C3A C -0.0141(12) 0.0980(11) 0.1500(25)
C4A C -0.0814(13) 0.0956(12) 0.2933(22)
C5A C -0.0959(14) 0.1679(13) 0.4032(28)
C6A C -0.0371(12) 0.2440(14) 0.3856(26)
C7A C 0.0251(12) 0.2500(14) 0.2410(32)
C8A C 0.0349(12) 0.1775(13) 0.1219(28)
H5A H 0.0755(12) 0.1818(13) 0.0199(28)
H4A H 0.0603(12) 0.3032(14) 0.2246(32)
H3A H -0.0406(12) 0.2915(14) 0.4743(26)
H2A H -0.1442(14) 0.1682(13) 0.4904(28)
H1A H -0.1162(13) 0.0422(12) 0.3110(22)
C3C C 0.0980(12) 0.0141(11) -0.1500(25)
C4C C 0.0956(13) 0.0814(12) -0.2933(22)
C5C C 0.1679(14) 0.0959(13) -0.4032(28)
C6C C 0.2440(12) 0.0371(14) -0.3856(26)
C7C C 0.2500(12) -0.0251(14) -0.2410(32)
C8C C 0.1775(12) -0.0349(13) -0.1219(28)
H5C H 0.1818(12) -0.0755(13) -0.0199(28)
H4C H 0.3032(12) -0.0603(14) -0.2246(32)
H3C H 0.2915(12) 0.0406(14) -0.4743(26)
H2C H 0.1682(14) 0.1442(13) -0.4904(28)
H1C H 0.0422(13) 0.1162(12) -0.3110(22)
C3E C 0.0141(12) -0.0980(11) 0.1500(25)
C4E C 0.0814(13) -0.0956(12) 0.2933(22)
C5E C 0.0959(14) -0.1679(13) 0.4032(28)
C6E C 0.0371(12) -0.2440(14) 0.3856(26)
C7E C -0.0251(12) -0.2500(14) 0.2410(32)
C8E C -0.0349(12) -0.1775(13) 0.1219(28)
H5E H -0.0755(12) -0.1818(13) 0.0199(28)
H4E H -0.0603(12) -0.3032(14) 0.2246(32)
H3E H 0.0406(12) -0.2915(14) 0.4743(26)
H2E H 0.1442(14) -0.1682(13) 0.4904(28)
H1E H 0.1162(13) -0.0422(12) 0.3110(22)
Andrius Merkys
2013-11-12
;
_cod_original_formula_sum 'C28 H20 I5 P1'
_cod_database_code 1100501
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 y,-x,-z
3 1/2+x,1/2-y,-z
4 -x,-y,z
5 1/2-y,1/2-x,z
6 -y,x,-z
7 1/2-x,1/2+y,-z
8 1/2+y,1/2+x,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
I1 I 0.14691(8) 0.35309(8) -0.2366(3)
I2 I 0.36437(9) 0.13563(9) 0.1360(3)
C1 C 0.2329(13) 0.2671(13) -0.1056(40)
C2 C 0.2799(16) 0.2201(16) -0.0146(44)
I3 I 0.00000 0.50000 -0.4336(8)
P1 P 0.00000 0.00000 0.00000
C3 C -0.0980(12) -0.0141(11) -0.1500(25)
C4 C -0.0956(13) -0.0814(12) -0.2933(22)
C5 C -0.1679(14) -0.0959(13) -0.4032(28)
C6 C -0.2440(12) -0.0371(14) -0.3856(26)
C7 C -0.2500(12) 0.0251(14) -0.2410(32)
C8 C -0.1775(12) 0.0349(13) -0.1219(28)
H1 H -0.0422(13) -0.1162(12) -0.3110(22)
H2 H -0.1682(14) -0.1442(13) -0.4904(28)
H3 H -0.2915(12) -0.0406(14) -0.4743(26)
H4 H -0.3032(12) 0.0603(14) -0.2246(32)
H5 H -0.1818(12) 0.0755(13) -0.0199(28)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
I 1.40
P 1.05
|
1100502.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-07 05:27:52 +0200 (Mon, 07 Mar 2016) $
#$Revision: 177983 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100502.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100502
loop_
_publ_author_name
'Boche, Gernot'
'M\"obus, Konrad'
'Harms, Klaus'
'Marsch, Michael'
_publ_section_title
;
[((\h^2^-tert-Butylperoxo)titanatrane)~2~ · 3 Dichloromethane]:
X-ray Crystal Structure and Oxidation Reactions
;
_journal_coden_ASTM JACSAT
_journal_issue 11
_journal_name_full 'Journal of the American Chemical Society'
_journal_page_first 2770
_journal_page_last 2771
_journal_paper_doi 10.1021/ja954308f
_journal_volume 118
_journal_year 1996
_chemical_formula_sum 'C23 H48 Cl6 N2 O10 Ti2'
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 92.88(1)
_cell_angle_beta 109.44(1)
_cell_angle_gamma 104.47(1)
_cell_formula_units_Z 2
_cell_length_a 10.363(2)
_cell_length_b 10.397(2)
_cell_length_c 12.137(2)
_cod_database_code 1100502
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
Ti1 Ti 0.37393(6) 0.54333(6) 0.89696(5)
O1 O 0.3950(3) 0.7316(2) 0.8983(2)
O2 O 0.2586(3) 0.6855(2) 0.7986(2)
O3 O 0.4334(3) 0.5175(3) 0.7718(2)
O4 O 0.2262(3) 0.5154(3) 0.9584(2)
O5 O 0.5618(3) 0.6131(2) 1.0285(2)
N1 N 0.2028(3) 0.3562(3) 0.7792(3)
C1 C 0.2629(4) 0.7713(4) 0.7064(4)
C2 C 0.1222(6) 0.7031(5) 0.6058(4)
C3 C 0.3894(6) 0.7781(5) 0.6700(5)
C4 C 0.2630(6) 0.9083(5) 0.7548(4)
C5 C 0.0878(4) 0.4280(4) 0.9037(4)
C6 C 0.3748(5) 0.4042(5) 0.6844(4)
C7 C 0.2176(4) 0.3545(5) 0.6628(4)
C8 C 0.6714(4) 0.7309(4) 1.0411(4)
C9 C 0.2322(5) 0.2362(4) 0.8320(4)
C10 C 0.0662(4) 0.3771(4) 0.7776(4)
Cl1 Cl 0.1560(2) 0.9457(2) 0.05649(14)
Cl2 Cl 0.3351(3) 0.7984(2) 0.19540(14)
C11 C 0.2496(7) 0.8275(6) 0.0561(5)
Cl3 Cl 0.4009(2) 0.1302(2) 0.5209(2)
Cl4 Cl 0.1005(2) 0.0060(2) 0.4007(2)
C12 C 0.2714(7) 0.0452(8) 0.3904(5)
Cl5 Cl 0.1229(2) 0.2872(2) 0.1942(2)
Cl6 Cl 0.2761(2) 0.5250(2) 0.37028(14)
C13 C 0.2621(6) 0.4368(6) 0.2376(5)
H1 H 0.1266(16) 0.6172(19) 0.5723(22)
H2 H 0.1058(20) 0.7611(18) 0.5444(16)
H3 H 0.0439(7) 0.6871(35) 0.6362(8)
H4 H 0.3837(22) 0.8301(33) 0.6042(23)
H5 H 0.3897(23) 0.6871(6) 0.6452(32)
H6 H 0.4775(6) 0.8217(34) 0.7369(11)
H7 H 0.256(4) 0.9663(12) 0.6930(11)
H8 H 0.3516(18) 0.9483(16) 0.8221(21)
H9 H 0.1813(22) 0.8992(6) 0.7804(30)
H10 H 0.0165(4) 0.4760(4) 0.9038(4)
H11 H 0.0746(4) 0.3513(4) 0.9479(4)
H12 H 0.4215(5) 0.3333(5) 0.7110(4)
H13 H 0.3896(5) 0.4282(5) 0.6107(4)
H14 H 0.1664(4) 0.4137(5) 0.6161(4)
H15 H 0.1773(4) 0.2623(5) 0.6187(4)
H16 H 0.6303(4) 0.8058(4) 1.0169(4)
H17 H 0.7258(4) 0.7167(4) 0.9904(4)
H18 H 0.1408(5) 0.1719(4) 0.8256(4)
H19 H 0.27666(5) 0.1919(4) 0.7864(4)
H20 H 0.0402(4) 0.4437(4) 0.7252(4)
H21 H -0.0112(4) 0.2917(4) 0.7485(4)
H22 H 0.1822(7) 0.7422(6) 0.0083(5)
H23 H 0.3207(7) 0.8600(6) 0.0185(5)
H24 H 0.2920(7) -0.0388(8) 0.3694(5)
H25 H 0.2730(7) 0.1009(8) 0.3268(5)
H26 H 0.2454(6) 0.4943(6) 0.1747(5)
H27 H 0.3531(6) 0.4159(6) 0.2477(5)
C8A* C 0.3286(4) 0.2691(4) 0.9589(4)
O5A* O 0.4382(3) 0.3869(2) 0.9715(2)
Ti1A* Ti 0.62607(6) 0.45667(6) 1.10304(5)
O1A* O 0.6050(3) 0.2684(2) 1.1017(2)
O2A* O 0.7414(3) 0.3145(2) 1.2014(2)
O3A* O 0.5666(3) 0.4825(3) 1.2282(2)
C6A* C 0.6252(5) 0.5958(5) 1.3156(4)
C7A* C 0.7824(4) 0.6455(5) 1.3372(4)
N1A* N 0.7972(3) 0.6438(3) 1.2208(3)
O4A* O 0.7738(3) 0.4846(3) 1.0416(2)
C5A* C 0.9122(4) 0.5720(4) 1.0963(4)
C10A* C 0.9338(4) 0.6229(4) 1.2224(4)
C9A* C 0.7678(5) 0.7638(4) 1.1680(4)
H18A* H 0.8592(5) 0.8281(4) 1.1744(4)
H19A* H 0.72334(5) 0.8081(4) 1.2136(4)
H20A* H 0.9598(4) 0.5563(4) 1.2748(4)
H21A* H 1.0112(4) 0.7083(4) 1.2515(4)
H10A* H 0.9835(4) 0.5240(4) 1.0962(4)
H11A* H 0.9254(4) 0.6487(4) 1.0521(4)
H14A* H 0.8336(4) 0.5863(5) 1.3839(4)
H15A* H 0.8227(4) 0.7377(5) 1.3813(4)
H12A* H 0.5785(5) 0.6667(5) 1.2890(4)
H13A* H 0.6104(5) 0.5718(5) 1.3893(4)
C1A* C 0.7371(4) 0.2287(4) 1.2936(4)
C2A* C 0.8778(6) 0.2969(5) 1.3942(4)
H1A* H 0.8734(16) 0.3828(19) 1.4277(22)
H2A* H 0.8942(20) 0.2389(18) 1.4556(16)
H3A* H 0.9561(7) 0.3129(35) 1.3638(8)
C3A* C 0.6106(6) 0.2219(5) 1.3300(5)
H4A* H 0.6163(22) 0.1699(33) 1.3958(23)
H5A* H 0.6103(23) 0.3129(6) 1.3548(32)
H6A* H 0.5225(6) 0.1783(34) 1.2631(11)
C4A* C 0.7370(6) 0.0917(5) 1.2452(4)
H7A* H 0.744(4) 0.0337(12) 1.3070(11)
H8A* H 0.6484(18) 0.0517(16) 1.1779(21)
H9A* H 0.8187(22) 0.1008(6) 1.2196(30)
H16A* H 0.3697(4) 0.1942(4) 0.9831(4)
H17A* H 0.2742(4) 0.2833(4) 1.0096(4)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
Ti 1.45
|
1100503.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 11:56:42 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177431 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100503.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100503
loop_
_publ_author_name
'Kossenjans, Michael'
'Soeberdt, Michael'
'Wallbaum, Sabine'
'Harms, Klaus'
'Martens, J\"urgen'
'Aurich, Hans G\"unter'
_publ_section_title
;
Utilization of industrial waste materials. Part 14. Synthesis of \b-amino
alcohols and thiols with a 2-azabicyclo[3.3.0]octane backbone and their
application in enantioselective catalysis
;
_journal_coden_ASTM JCPRB4
_journal_issue 16
_journal_name_full
;
Journal of the Chemical Society, Perkin Transactions 1:
Organic and Bio-Organic Chemistry (1972-1999)
;
_journal_page_first 2353
_journal_page_last 2365
_journal_paper_doi 10.1039/a902362c
_journal_year 1999
_chemical_formula_sum 'C27 H25 N 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 81.71(1)
_cell_angle_beta 82.07(1)
_cell_angle_gamma 78.91(1)
_cell_formula_units_Z 2
_cell_length_a 8.766(1)
_cell_length_b 9.673(1)
_cell_length_c 12.647(1)
_cod_original_formula_sum 'C27 H25 N1 O2'
_cod_database_code 1100503
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
N1 N 0.6120(2) 1.9272(2) 0.24332(16)
O1 O 0.5420(2) 2.0537(2) 0.08422(14)
C1 C 0.5930(3) 2.0461(3) 0.1697(2)
C2 C 0.6484(4) 2.1634(3) 0.2130(2)
H1 H 0.55910 2.23120 0.24090
H2 H 0.71200 2.21440 0.15640
C3 C 0.7466(3) 2.0899(3) 0.3039(2)
H3 H 0.85990 2.07950 0.27900
C4 C 0.7072(4) 2.1593(3) 0.4077(2)
H4 H 0.68750 2.26300 0.39240
H5 H 0.79170 2.12980 0.45370
C5 C 0.5584(4) 2.1040(4) 0.4599(3)
H6 H 0.53830 2.11570 0.53650
H7 H 0.46710 2.15270 0.42410
C6 C 0.5973(3) 1.9473(3) 0.4432(2)
H8 H 0.50140 1.90900 0.44410
H9 H 0.65740 1.89220 0.49980
C7 C 0.6951(3) 1.9423(3) 0.33251(18)
O2 O 0.81446(19) 1.81818(17) 0.33927(12)
C8 C 0.8371(3) 1.7577(2) 0.23885(18)
C9 C 0.6673(3) 1.7858(2) 0.20753(18)
H10 H 0.67070 1.79370 0.12840
C10 C 0.9064(3) 1.6008(2) 0.2577(2)
C11 C 0.9431(3) 1.5346(3) 0.3575(2)
H11 H 0.92630 1.58730 0.41620
C12 C 1.0048(3) 1.3899(3) 0.3716(3)
H12 H 1.02980 1.34550 0.43970
C13 C 1.0292(3) 1.3125(3) 0.2862(3)
H13 H 1.07140 1.21520 0.29570
C14 C 0.9920(3) 1.3774(3) 0.1861(3)
H14 H 1.00730 1.32370 0.12800
C15 C 0.9318(3) 1.5216(3) 0.1712(2)
H15 H 0.90820 1.56580 0.10280
C16 C 0.9520(3) 1.8374(2) 0.16143(18)
C17 C 1.0906(3) 1.8466(3) 0.2009(2)
H16 H 1.11190 1.79870 0.26890
C18 C 1.1970(3) 1.9248(3) 0.1422(2)
H17 H 1.28900 1.93050 0.17040
C19 C 1.1675(3) 1.9946(3) 0.0418(2)
H18 H 1.23860 2.04910 0.00200
C20 C 1.0337(3) 1.9840(3) 0.0003(2)
H19 H 1.01480 2.02990 -0.06860
C21 C 0.9254(3) 1.9054(3) 0.06005(19)
H20 H 0.83430 1.89880 0.03100
C22 C 0.5666(3) 1.6772(2) 0.2596(2)
C23 C 0.4828(3) 1.6216(3) 0.1959(3)
H21 H 0.49220 1.64860 0.12110
C24 C 0.3851(4) 1.5265(3) 0.2413(3)
H22 H 0.32710 1.49140 0.19730
C25 C 0.3725(3) 1.4832(3) 0.3495(3)
H23 H 0.30720 1.41770 0.37960
C26 C 0.4564(4) 1.5364(3) 0.4141(3)
H24 H 0.44790 1.50730 0.48860
C27 C 0.5528(3) 1.6325(3) 0.3697(2)
H25 H 0.60960 1.66800 0.41430
N2 N 1.1440(2) 0.5141(2) 0.71992(16)
O3 O 1.2000(2) 0.3539(2) 0.59668(16)
C28 C 1.2004(3) 0.3823(2) 0.6873(2)
C29 C 1.2619(3) 0.2855(3) 0.7821(2)
H26 H 1.37640 0.27110 0.77500
H27 H 1.22970 0.19300 0.78720
C30 C 1.1922(3) 0.3588(3) 0.8821(2)
H28 H 1.10730 0.31260 0.92330
C31 C 1.3140(3) 0.3709(3) 0.9548(2)
H29 H 1.26580 0.38110 1.02860
H30 H 1.39780 0.28770 0.95580
C32 C 1.3758(3) 0.5046(3) 0.9026(3)
H31 H 1.44700 0.48690 0.83720
H32 H 1.43020 0.54120 0.95240
C33 C 1.2260(3) 0.6066(3) 0.8767(2)
H33 H 1.24920 0.68400 0.82130
H34 H 1.17110 0.64720 0.94120
C34 C 1.1279(3) 0.5143(2) 0.8360(2)
O4 O 0.96482(18) 0.56797(17) 0.86386(12)
C35 C 0.8812(2) 0.5791(2) 0.77183(16)
C36 C 1.0084(3) 0.6063(2) 0.67549(18)
H35 H 0.98560 0.56660 0.61270
C37 C 0.8261(2) 0.4379(2) 0.76918(18)
C38 C 0.7949(3) 0.3956(3) 0.6751(2)
H36 H 0.81530 0.45110 0.60910
C39 C 0.7344(4) 0.2732(3) 0.6770(3)
H37 H 0.71430 0.24640 0.61240
C40 C 0.7033(3) 0.1902(3) 0.7732(3)
H38 H 0.66370 0.10630 0.77430
C41 C 0.7310(3) 0.2316(3) 0.8667(3)
H39 H 0.70880 0.17620 0.93250
C42 C 0.7915(3) 0.3545(3) 0.8656(2)
H40 H 0.80920 0.38170 0.93060
C43 C 0.7362(3) 0.6928(2) 0.78367(18)
C44 C 0.6866(3) 0.7504(3) 0.8796(2)
H41 H 0.74790 0.72410 0.93710
C45 C 0.5469(3) 0.8466(3) 0.8916(2)
H42 H 0.51490 0.88590 0.95650
C46 C 0.4560(3) 0.8841(3) 0.8083(2)
H43 H 0.36120 0.94820 0.81660
C47 C 0.5038(3) 0.8275(3) 0.7123(2)
H44 H 0.44170 0.85360 0.65520
C48 C 0.6426(3) 0.7328(3) 0.7001(2)
H45 H 0.67440 0.69480 0.63460
C49 C 1.0390(3) 0.7561(2) 0.63994(19)
C50 C 1.0166(3) 0.8620(3) 0.7076(2)
H46 H 0.97160 0.84490 0.77910
C51 C 1.0603(3) 0.9921(3) 0.6701(3)
H47 H 1.04560 1.06220 0.71670
C52 C 1.1255(3) 1.0205(3) 0.5643(3)
H48 H 1.15470 1.10910 0.53910
C53 C 1.1469(4) 0.9163(3) 0.4968(2)
H49 H 1.19160 0.93400 0.42530
C54 C 1.1031(3) 0.7861(3) 0.5333(2)
H50 H 1.11650 0.71710 0.48600
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
|
1100504.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-26 16:10:31 +0200 (Fri, 26 Feb 2016) $
#$Revision: 177014 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100504.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100504
loop_
_publ_author_name
'Scheschkewitz, David'
'Menzel, Matthias'
'Hofmann, Matthias'
'Schleyer, Paul Ragu\'e'
'Geiseler, Gertraud'
'Massa, Werner'
'Harms, Klaus'
'Berndt, Armin'
_publ_section_title
;
A Five-Membered Ring with Three Negative Charges and Solvent-Free
Lithium Counterions
;
_journal_coden_ASTM ACIEF5
_journal_issue 19
_journal_name_full 'Angewandte Chemie, International Edition'
_journal_page_first 2936
_journal_page_last 2939
_journal_paper_doi
10.1002/(sici)1521-3773(19991004)38:19<2936::aid-anie2936>3.0.co;2-9
_journal_volume 38
_journal_year 1999
_chemical_formula_sum 'C36 H61 B2 Li3 O Si2'
_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 13.9028(9)
_cell_length_b 15.9059(9)
_cell_length_c 17.6689(14)
_cod_original_formula_sum 'C36 H61 B2 Li3 O1 Si2'
_cod_database_code 1100504
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,y,1/2-z
3 x,1/2-y,z
4 1/2-x,1/2+y,1/2+z
5 -x,-y,-z
6 -1/2-x,-y,-1/2+z
7 -x,-1/2+y,-z
8 -1/2+x,-1/2-y,-1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Li1 Li 0.6691(3) 0.3553(3) 0.4759(2)
Li2 Li 0.8713(4) 0.25000 0.5630(3)
B1 B 0.7701(2) 0.25000 0.46534(18)
B2 B 0.7119(2) 0.25000 0.54954(18)
Si1 Si 0.43569(4) 0.35313(4) 0.39566(3)
C1 C 0.6046(2) 0.25000 0.52529(16)
C2 C 0.5939(2) 0.25000 0.44420(16)
C3 C 0.6866(2) 0.25000 0.40776(15)
C4 C 0.5203(3) 0.25000 0.57896(18)
H1 H 0.54350 0.25000 0.63130
H2 H 0.48120 0.30030 0.57010
H3? H 0.46040 0.25000 0.54970
H4? H 0.52270 0.30030 0.61090
C5 C 0.5011(2) 0.25000 0.39710(18)
H5 H 0.523(2) 0.25000 0.337(2)
C6 C 0.6975(3) 0.25000 0.3227(2)
H6 H 0.780(4) 0.25000 0.307(3)
H7 H 0.664(3) 0.311(2) 0.300(2)
C7 C 0.5278(3) 0.4380(2) 0.4072(3)
H8 H 0.500(3) 0.484(3) 0.392(2)
H9 H 0.579(3) 0.421(2) 0.375(2)
H10 H 0.543(3) 0.437(2) 0.463(2)
C8 C 0.3412(2) 0.3716(2) 0.46822(17)
H11 H 0.29190 0.32780 0.46430
H12 H 0.31170 0.42680 0.45990
H13 H 0.37030 0.36990 0.51870
C9 C 0.3768(3) 0.3665(2) 0.30202(15)
H14 H 0.32840 0.32240 0.29500
H15 H 0.42530 0.36250 0.26190
H16 H 0.34570 0.42170 0.29980
C10 C 0.8801(2) 0.25000 0.43360(16)
C11 C 0.92877(16) 0.32576(15) 0.41707(13)
C12 C 1.02178(17) 0.32559(17) 0.38576(14)
C13 C 1.0657(2) 0.25000 0.37087(19)
H17 H 1.13440 0.25000 0.35120
C14 C 0.8799(2) 0.4097(2) 0.4296(2)
H18 H 0.85930 0.43290 0.38080
H19 H 0.92510 0.44870 0.45380
H20 H 0.82370 0.40200 0.46230
C15 C 1.0740(2) 0.4065(2) 0.3673(2)
H21 H 1.13600 0.39340 0.34360
H22 H 1.08490 0.43850 0.41390
H23 H 1.03500 0.44010 0.33230
C16 C 0.7408(2) 0.25000 0.63829(15)
C17 C 0.75474(17) 0.32565(16) 0.67862(12)
C18 C 0.78378(18) 0.32568(18) 0.75483(13)
C19 C 0.7979(2) 0.25000 0.79026(19)
H24 H 0.821(3) 0.25000 0.841(2)
C20 C 0.7347(3) 0.4089(2) 0.64033(16)
H25 H 0.78540 0.42070 0.60330
H26 H 0.73330 0.45370 0.67840
H27 H 0.67240 0.40620 0.61450
C21 C 0.7999(3) 0.4073(2) 0.79773(17)
H28 H 0.82110 0.39470 0.84940
H29 H 0.73970 0.43930 0.79950
H30 H 0.84930 0.44060 0.77190
O1 O 0.9920(2) 0.26400 0.61121(19)
C22 C 1.0787(4) 0.25000 0.5813(4)
C23 C 1.0318(6) 0.3724(6) 0.7066(5)
C24 C 1.084(3) 0.3650(9) 0.5829(11)
C25 C 1.0177(15) 0.3620(6) 0.6261(15)
C26? C 1.0156(7) 0.2820(8) 0.6893(5)
Li1B Li 0.6691(3) 0.1447(3) 0.4759(2)
C7B C 0.5278(3) 0.0620(2) 0.4072(3)
Si1B Si 0.43569(4) 0.14687(4) 0.39566(3)
H7B H 0.664(3) 0.189(2) 0.300(2)
C12B C 1.02178(17) 0.17441(17) 0.38576(14)
C11B C 0.92877(16) 0.17424(15) 0.41707(13)
C14B C 0.8799(2) 0.0903(2) 0.4296(2)
H18B H 0.85930 0.06710 0.38080
H19B H 0.92510 0.05130 0.45380
H20B H 0.82370 0.09800 0.46230
C15B C 1.0740(2) 0.0935(2) 0.3673(2)
H21B H 1.13600 0.10660 0.34360
H22B H 1.08490 0.06150 0.41390
H23B H 1.03500 0.05990 0.33230
O1B O 0.9920(2) 0.23600 0.61121(19)
C24B C 1.084(3) 0.1350(9) 0.5829(11)
C25B C 1.0177(15) 0.1380(6) 0.6261(15)
C23B C 1.0318(6) 0.1276(6) 0.7066(5)
C18B C 0.78378(18) 0.17432(18) 0.75483(13)
C17B C 0.75474(17) 0.17435(16) 0.67862(12)
C21B C 0.7999(3) 0.0927(2) 0.79773(17)
H28B H 0.82110 0.10530 0.84940
H29B H 0.73970 0.06070 0.79950
H30B H 0.84930 0.05940 0.77190
C20B C 0.7347(3) 0.0911(2) 0.64033(16)
H25B H 0.78540 0.07930 0.60330
H26B H 0.73330 0.04630 0.67840
H27B H 0.67240 0.09380 0.61450
H2B H 0.48120 0.19970 0.57010
C8B C 0.3412(2) 0.1284(2) 0.46822(17)
H11B H 0.29190 0.17220 0.46430
H12B H 0.31170 0.07320 0.45990
H13B H 0.37030 0.13010 0.51870
C9B C 0.3768(3) 0.1335(2) 0.30202(15)
H14B H 0.32840 0.17760 0.29500
H15B H 0.42530 0.13750 0.26190
H16B H 0.34570 0.07830 0.29980
H8B H 0.500(3) 0.016(3) 0.392(2)
H9B H 0.579(3) 0.079(2) 0.375(2)
H10B H 0.543(3) 0.063(2) 0.463(2)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.79
H 0.33
B 0.83
Li 1.47
O 0.68
Si 1.20
|
1100505.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-26 16:10:31 +0200 (Fri, 26 Feb 2016) $
#$Revision: 177014 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100505.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100505
loop_
_publ_author_name
'Scheschkewitz, David'
'Menzel, Matthias'
'Hofmann, Matthias'
'Schleyer, Paul Ragu\'e'
'Geiseler, Gertraud'
'Massa, Werner'
'Harms, Klaus'
'Berndt, Armin'
_publ_section_title
;
A Five-Membered Ring with Three Negative Charges and Solvent-Free
Lithium Counterions
;
_journal_coden_ASTM ACIEF5
_journal_issue 19
_journal_name_full 'Angewandte Chemie, International Edition'
_journal_page_first 2936
_journal_page_last 2939
_journal_paper_doi
10.1002/(sici)1521-3773(19991004)38:19<2936::aid-anie2936>3.0.co;2-9
_journal_volume 38
_journal_year 1999
_chemical_formula_sum 'C40 H71 B2 Li3 O2 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 14.858(1)
_cell_length_b 16.200(1)
_cell_length_c 18.192(1)
_cod_database_code 1100505
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
B1 B 0.1686(3) 0.1412(3) 0.7189(2)
B2 B 0.2327(2) 0.2070(3) 0.6663(2)
Li1 Li 0.2215(4) 0.2496(4) 0.7814(3)
Li2 Li 0.0848(4) 0.2193(4) 0.6401(3)
Li3 Li 0.2992(4) 0.0802(4) 0.6825(3)
Si1 Si 0.37767(9) 0.23441(8) 0.90771(7)
Si2 Si 0.48946(7) 0.08821(8) 0.83132(7)
O1 O 0.3449(3) -0.0133(3) 0.6256(2)
O2 O -0.02506(15) 0.27480(15) 0.61087(11)
C1 C 0.3221(2) 0.2092(2) 0.70877(16)
C2 C 0.3199(3) 0.1590(3) 0.77409(17)
C3 C 0.2336(3) 0.1206(2) 0.78222(17)
C4 C 0.4064(2) 0.2561(3) 0.6857(2)
H1 H 0.41700 0.30180 0.72000
H2 H 0.39830 0.27810 0.63600
H3 H 0.45820 0.21870 0.68650
C5 C 0.4056(5) 0.1778(6) 0.8314(4)
H4 H 0.43990 0.21990 0.80250
C6? C 0.3846(6) 0.1396(6) 0.8351(4)
H5? H 0.34870 0.09730 0.86240
C7 C 0.2100(3) 0.0645(3) 0.8482(2)
H6 H 0.22060 0.09460 0.89420
H7 H 0.24800 0.01500 0.84710
H8 H 0.14660 0.04830 0.84540
C8 C 0.2785(9) 0.298(1) 0.8958(9)
H9 H 0.28000 0.32710 0.84990
H10 H 0.27710 0.33690 0.93560
H11 H 0.22580 0.26380 0.89780
C9? C 0.2647(6) 0.2743(13) 0.9259(9)
H12? H 0.24560 0.30860 0.88570
H13? H 0.26300 0.30550 0.97070
H14? H 0.22520 0.22770 0.92990
C10 C 0.4675(6) 0.3102(6) 0.9416(5)
H15 H 0.48350 0.34730 0.90260
H16 H 0.51960 0.27940 0.95650
H17 H 0.44510 0.34120 0.98270
C11? C 0.4269(9) 0.3298(6) 0.8588(6)
H18? H 0.40950 0.32810 0.80800
H19? H 0.49140 0.32960 0.86230
H20? H 0.40370 0.37910 0.88110
C12 C 0.3544(8) 0.1730(6) 0.9971(5)
H21 H 0.40710 0.14130 1.00890
H22 H 0.30400 0.13660 0.99080
H23 H 0.34210 0.21100 1.03630
C13? C 0.4389(9) 0.2160(9) 0.9869(5)
H24? H 0.49300 0.24820 0.98440
H25? H 0.45410 0.15850 0.99090
H26? H 0.40440 0.23230 1.02910
C14 C 0.5276(8) 0.0543(7) 0.7449(4)
H27 H 0.57610 0.08930 0.72940
H28 H 0.47940 0.05760 0.70990
H29 H 0.54850 -0.00170 0.74800
C15? C 0.4943(13) 0.0285(11) 0.7418(7)
H30? H 0.51710 0.06440 0.70410
H31? H 0.43550 0.00930 0.72810
H32? H 0.53400 -0.01770 0.74750
C16 C 0.5838(6) 0.1246(7) 0.8959(6)
H33 H 0.55770 0.14720 0.93980
H34 H 0.61900 0.16610 0.87170
H35 H 0.62170 0.07870 0.90860
C17? C 0.5930(6) 0.1586(8) 0.8228(7)
H36? H 0.59810 0.19210 0.86610
H37? H 0.58630 0.19340 0.78050
H38? H 0.64620 0.12550 0.81750
C18 C 0.4473(7) -0.0053(5) 0.8857(5)
H39 H 0.43320 0.01150 0.93490
H40 H 0.49340 -0.04680 0.88690
H41 H 0.39440 -0.02740 0.86270
C19? C 0.5134(7) 0.0135(7) 0.9028(6)
H42? H 0.50200 0.03740 0.95020
H43? H 0.57540 -0.00270 0.89960
H44? H 0.47560 -0.03410 0.89620
C20 C 0.0642(2) 0.1130(2) 0.72273(17)
C21 C 0.0253(2) 0.0516(2) 0.67813(18)
C22 C -0.0660(3) 0.0345(3) 0.6787(2)
C23 C -0.1213(3) 0.0777(3) 0.7243(3)
H45 H -0.18420 0.06710 0.72300
C24 C -0.0887(3) 0.1363(3) 0.7724(2)
C25 C 0.0033(3) 0.1555(2) 0.77233(17)
C26 C 0.0846(3) -0.0020(2) 0.63018(19)
H46 H 0.07680 -0.06000 0.64410
H47 H 0.14770 0.01390 0.63700
H48 H 0.06780 0.00530 0.57850
C27 C -0.1055(3) -0.0314(3) 0.6285(2)
H49 H -0.09240 -0.01740 0.57720
H50 H -0.17080 -0.03410 0.63560
H51 H -0.07870 -0.08500 0.64030
C28 C -0.1543(3) 0.1805(3) 0.8234(3)
H52 H -0.21510 0.15860 0.81580
H53 H -0.15390 0.23980 0.81250
H54 H -0.13620 0.17170 0.87450
C29 C 0.0367(3) 0.2183(3) 0.8256(2)
H55 H -0.01240 0.23460 0.85850
H56 H 0.05830 0.26690 0.79870
H57 H 0.08610 0.19490 0.85450
C30 C 0.21704(18) 0.2645(2) 0.59357(16)
C31 C 0.19767(19) 0.2304(2) 0.52326(15)
C32 C 0.1799(2) 0.2814(3) 0.46335(16)
C33 C 0.1812(2) 0.3655(3) 0.4714(2)
H58 H 0.16840 0.39920 0.42990
C34 C 0.2002(2) 0.4024(3) 0.5367(2)
C35 C 0.2193(2) 0.3534(2) 0.59804(19)
C36 C 0.1997(2) 0.1379(2) 0.51166(18)
H59 H 0.23980 0.12480 0.47050
H60 H 0.13890 0.11810 0.50060
H61 H 0.22180 0.11080 0.55640
C37 C 0.1606(3) 0.2439(3) 0.38812(16)
H62 H 0.15520 0.28800 0.35160
H63 H 0.10410 0.21260 0.39010
H64 H 0.20990 0.20680 0.37430
C38 C 0.1993(3) 0.4977(3) 0.5417(3)
H65 H 0.18430 0.52100 0.49350
H66 H 0.25870 0.51750 0.55700
H67 H 0.15410 0.51520 0.57770
C39 C 0.2398(3) 0.3977(3) 0.6694(2)
H68 H 0.25670 0.35720 0.70700
H69 H 0.18640 0.42810 0.68560
H70 H 0.28970 0.43630 0.66170
C40 C 0.2938(5) -0.1055(4) 0.7185(4)
H71 H 0.26440 -0.15850 0.72840
H72 H 0.25500 -0.06050 0.73550
H73 H 0.35140 -0.10320 0.74460
C41 C 0.3094(5) -0.0971(5) 0.6399(4)
H74 H 0.25240 -0.10540 0.61270
H75 H 0.35320 -0.13910 0.62310
C42 C 0.3856(14) 0.0017(11) 0.5612(8)
H76 H 0.34020 -0.00190 0.52150
H77 H 0.43090 -0.04190 0.55230
C43? C 0.353(3) -0.039(3) 0.5421(18)
H78? H 0.38340 -0.09320 0.53390
H79? H 0.29660 -0.03520 0.51370
C44 C 0.4375(8) 0.0958(12) 0.5559(6)
H80 H 0.47200 0.10000 0.51150
H81 H 0.47610 0.10500 0.59750
H82 H 0.39050 0.13650 0.55550
C45? C 0.4123(11) 0.0321(17) 0.5357(10)
H83? H 0.42950 0.03840 0.48510
H84? H 0.46510 0.02360 0.56520
H85? H 0.38160 0.08090 0.55190
C46 C -0.0005(4) 0.3964(4) 0.6759(3)
H86 H -0.02840 0.43790 0.70780
H87 H 0.02310 0.42330 0.63170
H88 H 0.04880 0.36930 0.70230
C47 C -0.0639(4) 0.3383(3) 0.6561(3)
H89 H -0.11330 0.36570 0.62890
H90 H -0.08970 0.31310 0.70090
C48 C -0.0941(3) 0.2310(3) 0.5722(2)
H91 H -0.13330 0.27070 0.54610
H92 H -0.13160 0.19990 0.60770
C49 C -0.0540(3) 0.1733(3) 0.51890(19)
H93 H -0.10190 0.14670 0.49040
H94 H -0.01930 0.13120 0.54520
H95 H -0.01410 0.20370 0.48560
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.87
H 0.23
B 0.83
Li 1.45
O 0.68
Si 1.20
|
1100506.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 15:34:33 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177551 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100506.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100506
loop_
_publ_author_name
'Breit, Bernhard'
'Dauber, Mario'
'Harms, Klaus'
_publ_section_title
;
Substrate-Directed Diastereoselective Hydroformylation: Key Step for the
Assembly of Polypropionate Subunits
;
_journal_coden_ASTM CEUJED
_journal_issue 10
_journal_name_full 'Chemistry - A European Journal'
_journal_page_first 2819
_journal_page_last 2827
_journal_paper_doi
10.1002/(sici)1521-3765(19991001)5:10<2819::aid-chem2819>3.0.co;2-z
_journal_volume 5
_journal_year 1999
_chemical_formula_sum 'C33 H36 N O6 P'
_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 8.919
_cell_length_b 15.543(1)
_cell_length_c 21.796(1)
_cod_original_formula_sum 'C33 H36 N1 O6 P1'
_cod_database_code 1100506
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
P1 P 0.88746(10) 0.00547(6) 0.04426(4)
N1 N 1.1914(4) 0.2549(2) 0.24303(16)
O1 O 1.2854(3) 0.10453(19) 0.14741(12)
O2 O 1.0844(3) 0.0183(2) 0.13920(13)
O3 O 1.6299(5) -0.1542(3) 0.15647(19)
O4 O 1.1234(4) 0.1373(2) 0.29545(16)
O5 O 1.2282(4) 0.3898(3) 0.21248(18)
O6 O 1.4036(4) 0.2942(3) 0.18718(16)
C1 C 1.5359(7) -0.1294(4) 0.1223(3)
H1 H 1.52520 -0.16010 0.08540
C2 C 1.4332(6) -0.0551(3) 0.1314(2)
H2 H 1.33130 -0.07720 0.13730
H3 H 1.43300 -0.02050 0.09380
C3 C 1.4719(5) 0.0037(3) 0.18542(18)
H4 H 1.49550 -0.03350 0.22100
C4 C 1.3359(5) 0.0590(3) 0.20277(18)
H5 H 1.25430 0.02110 0.21740
C5 C 1.3662(5) 0.1279(3) 0.25105(18)
H6 H 1.43940 0.17020 0.23490
C6 C 1.2190(5) 0.1727(3) 0.26498(19)
C7 C 1.4262(6) 0.0885(4) 0.3107(2)
H7 H 1.43260 0.13270 0.34200
H8 H 1.52500 0.06440 0.30350
H9 H 1.35890 0.04330 0.32430
C8 C 0.9138(7) 0.2584(5) 0.2294(3)
H10 H 0.91170 0.19580 0.23790
C9 C 0.7734(8) 0.3002(7) 0.2568(4)
H11 H 0.77140 0.29040 0.30080
H12 H 0.68470 0.27520 0.23830
H13 H 0.77520 0.36160 0.24880
C10 C 0.9225(9) 0.2727(6) 0.1602(3)
H14 H 1.01180 0.24500 0.14410
H15 H 0.92690 0.33390 0.15170
H16 H 0.83450 0.24820 0.14070
C11? C 0.930(2) 0.3045(14) 0.2080(11)
H17? H 0.98110 0.33150 0.17260
C12? C 0.790(3) 0.359(3) 0.221(2)
H18? H 0.81970 0.41550 0.23440
H19? H 0.73020 0.33110 0.25210
H20? H 0.73150 0.36370 0.18330
C13? C 0.890(3) 0.2135(16) 0.1882(16)
H21? H 0.98080 0.18320 0.17630
H22? H 0.82180 0.21570 0.15370
H23? H 0.84290 0.18340 0.22210
C14 C 1.2878(6) 0.3105(4) 0.2120(2)
C15 C 1.0968(6) 0.3921(4) 0.2507(3)
H24 H 1.01570 0.42350 0.23020
H25 H 1.11900 0.42060 0.28980
H26? H 1.01570 0.42350 0.23020
H27? H 1.11900 0.42060 0.28980
C16 C 1.0520(5) 0.2986(3) 0.2615(2)
H28 H 1.03960 0.29040 0.30620
H29? H 1.01340 0.28460 0.30290
C17 C 1.1621(4) 0.0752(3) 0.11904(18)
C18 C 1.6104(5) 0.0584(4) 0.1720(2)
H30 H 1.68740 0.02270 0.15360
H31 H 1.64780 0.08290 0.21000
H32 H 1.58370 0.10440 0.14390
C19 C 1.0178(4) 0.0918(2) 0.02040(17)
C20 C 1.1347(4) 0.1188(2) 0.05917(16)
C21 C 1.2295(5) 0.1855(3) 0.04134(18)
H33 H 1.30760 0.20310 0.06750
C22 C 1.2093(5) 0.2262(3) -0.01496(19)
H34 H 1.27230 0.27190 -0.02660
C23 C 1.0970(5) 0.1993(2) -0.05325(18)
H35 H 1.08520 0.22560 -0.09180
C24 C 1.0009(4) 0.1340(2) -0.03592(16)
H36 H 0.92270 0.11770 -0.06240
C25 C 0.7555(4) 0.0002(3) -0.02053(17)
C26 C 0.6193(5) 0.0427(3) -0.01191(19)
H37 H 0.60520 0.07620 0.02350
C27 C 0.5058(5) 0.0368(3) -0.0539(2)
H38 H 0.41600 0.06700 -0.04740
C28 C 0.5219(5) -0.0127(3) -0.1056(2)
H39 H 0.44230 -0.01870 -0.13360
C29 C 0.6556(6) -0.0533(3) -0.1158(2)
H40 H 0.66940 -0.08490 -0.15220
C30 C 0.7712(5) -0.0485(3) -0.07334(19)
H41 H 0.86100 -0.07850 -0.08050
C31 C 1.0089(4) -0.0884(3) 0.03118(18)
C32 C 1.1262(6) -0.0899(3) -0.0097(2)
H42 H 1.14600 -0.04110 -0.03380
C33 C 1.2155(7) -0.1621(3) -0.0161(3)
H43 H 1.29470 -0.16260 -0.04460
C34 C 1.1869(7) -0.2342(3) 0.0201(3)
H44 H 1.24770 -0.28340 0.01670
C35 C 1.0708(6) -0.2330(3) 0.0605(2)
H45 H 1.05150 -0.28160 0.08490
C36 C 0.9805(5) -0.1608(3) 0.0661(2)
H46 H 0.89960 -0.16100 0.09370
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
P 1.05
|
1100507.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-07 04:25:20 +0200 (Mon, 07 Mar 2016) $
#$Revision: 177981 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100507.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100507
loop_
_publ_author_name
'Karl, Marc'
'Harms, Klaus'
'Dehnicke, Kurt'
_publ_section_title
;
Synthese und Kristallstrukturen der Natrium-Amido-Metallate
[(THF)~2~Na(Ph~2~N)~2~Ln{N(SiMe~3~)~2~}~2~] mit Ln = Gd und Yb
;
_journal_coden_ASTM ZAACAB
_journal_issue 11
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 1774
_journal_page_last 1776
_journal_paper_doi
10.1002/(sici)1521-3749(199911)625:11<1774::aid-zaac1774>3.0.co;2-0
_journal_volume 625
_journal_year 1999
_chemical_formula_sum 'C44 H72 Gd N4 Na O2 Si4'
_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 102.01(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 21.359(3)
_cell_length_b 15.343(3)
_cell_length_c 16.195(2)
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_original_formula_sum 'C44 H72 Gd1 N4 Na1 O2 Si4'
_cod_database_code 1100507
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 x,-y,1/2+z
4 1/2+x,1/2-y,1/2+z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 -x,y,-1/2-z
8 -1/2-x,-1/2+y,-1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Gd1 Gd 0.00000 0.17578(1) -0.25000
N1 N -0.00370(12) 0.27941(19) -0.35719(17)
N2 N 0.09339(12) 0.09724(18) -0.23237(17)
Si1 Si 0.15319(4) 0.10454(7) -0.28839(6)
Si2 Si 0.10061(5) 0.02293(8) -0.15199(7)
Na1 Na 0.00000 0.50666(17) -0.25000
O1 O 0.0767(2) 0.5854(2) -0.1553(2)
C1 C 0.03825(17) 0.3499(2) -0.3471(2)
C2 C 0.0291(2) 0.4262(2) -0.3953(2)
H1 H -0.00380 0.42650 -0.44830
C3 C 0.0736(3) 0.4940(3) -0.3806(3)
H2 H 0.06990 0.54150 -0.42270
C4 C 0.1275(3) 0.4888(3) -0.3196(3)
H3 H 0.15730 0.53470 -0.31080
C5 C 0.1376(2) 0.4149(3) -0.2712(3)
H4 H 0.17480 0.41020 -0.22860
C6 C 0.09434(18) 0.3476(2) -0.2840(3)
H5 H 0.10260 0.29820 -0.24920
C7 C 0.22160(19) 0.1724(3) -0.2317(3)
H6 H 0.23990 0.14560 -0.17780
H7 H 0.20630 0.23040 -0.22230
H8 H 0.25400 0.17640 -0.26550
C8 C 0.12619(19) 0.1542(3) -0.3953(2)
H9 H 0.09260 0.11870 -0.42850
H10 H 0.16200 0.15730 -0.42340
H11 H 0.11000 0.21250 -0.38950
C9 C 0.1877(2) -0.0040(3) -0.3097(3)
H12 H 0.20650 -0.03190 -0.25660
H13 H 0.22040 0.00470 -0.34240
H14 H 0.15400 -0.04060 -0.34120
C10 C 0.1781(2) 0.0288(4) -0.0731(3)
H15 H 0.17680 -0.01100 -0.02690
H16 H 0.18470 0.08770 -0.05140
H17 H 0.21290 0.01270 -0.10000
C11 C 0.0905(3) -0.0936(3) -0.1890(4)
H18 H 0.13100 -0.11570 -0.19830
H19 H 0.05880 -0.09640 -0.24140
H20 H 0.07650 -0.12880 -0.14650
C12 C 0.0347(2) 0.0406(3) -0.0930(3)
H21 H 0.03880 -0.00130 -0.04740
H22 H -0.00640 0.03310 -0.13120
H23 H 0.03760 0.09920 -0.07000
C13 C -0.04648(16) 0.2733(2) -0.4374(2)
C14 C -0.11160(19) 0.2726(4) -0.4450(3)
H24 H -0.12890 0.28140 -0.39690
C15 C -0.1524(2) 0.2591(5) -0.5226(3)
H25 H -0.19680 0.25820 -0.52590
C16 C -0.1292(2) 0.2470(3) -0.5944(3)
H26 H -0.15700 0.23680 -0.64660
C17 C -0.0644(2) 0.2503(3) -0.5880(3)
H27 H -0.04740 0.24350 -0.63670
C18 C -0.0238(2) 0.2633(3) -0.5112(2)
H28 H 0.02050 0.26540 -0.50860
C19 C 0.0981(3) 0.6704(3) -0.1698(4)
H29 H 0.06290 0.71220 -0.17480
H30 H 0.11430 0.67170 -0.22220
C20 C 0.1504(3) 0.6931(4) -0.0963(4)
H31 H 0.18780 0.71560 -0.11570
H32 H 0.13580 0.73750 -0.06110
C21 C 0.1662(4) 0.6132(5) -0.0494(6)
H33 H 0.20930 0.59390 -0.05280
H34 H 0.16490 0.62230 0.01010
C22 C 0.1201(4) 0.5494(4) -0.0857(4)
H35 H 0.14190 0.49910 -0.10420
H36 H 0.09670 0.52930 -0.04320
O1F O -0.0767(2) 0.5854(2) -0.3447(2)
C19F C -0.0981(3) 0.6704(3) -0.3302(4)
H29F H -0.06290 0.71220 -0.32520
H30F H -0.11430 0.67170 -0.27780
C20F C -0.1504(3) 0.6931(4) -0.4037(4)
H31F H -0.18780 0.71560 -0.38430
H32F H -0.13580 0.73750 -0.43890
C21F C -0.1662(4) 0.6132(5) -0.4506(6)
H33F H -0.20930 0.59390 -0.44720
H34F H -0.16490 0.62230 -0.51010
C22F C -0.1201(4) 0.5494(4) -0.4143(4)
H35F H -0.14190 0.49910 -0.39580
H36F H -0.09670 0.52930 -0.45680
C1F C -0.03825(17) 0.3499(2) -0.1529(2)
N1F N 0.00370(12) 0.27941(19) -0.14281(17)
N2F N -0.09339(12) 0.09724(18) -0.26763(17)
Si1F Si -0.15319(4) 0.10454(7) -0.21161(6)
C7F C -0.22160(19) 0.1724(3) -0.2683(3)
H6F H -0.23990 0.14560 -0.32220
H7F H -0.20630 0.23040 -0.27770
H8F H -0.25400 0.17640 -0.23450
C8F C -0.12619(19) 0.1542(3) -0.1047(2)
H9F H -0.09260 0.11870 -0.07150
H10F H -0.16200 0.15730 -0.07660
H11F H -0.11000 0.21250 -0.11050
C9F C -0.1877(2) -0.0040(3) -0.1903(3)
H12F H -0.20650 -0.03190 -0.24340
H13F H -0.22040 0.00470 -0.15760
H14F H -0.15400 -0.04060 -0.15880
Si2F Si -0.10061(5) 0.02293(8) -0.34801(7)
C10F C -0.1781(2) 0.0288(4) -0.4269(3)
H15F H -0.17680 -0.01100 -0.47310
H16F H -0.18470 0.08770 -0.44860
H17F H -0.21290 0.01270 -0.40000
C11F C -0.0905(3) -0.0936(3) -0.3110(4)
H18F H -0.13100 -0.11570 -0.30170
H19F H -0.05880 -0.09640 -0.25860
H20F H -0.07650 -0.12880 -0.35350
C12F C -0.0347(2) 0.0406(3) -0.4070(3)
H21F H -0.03880 -0.00130 -0.45260
H22F H 0.00640 0.03310 -0.36880
H23F H -0.03760 0.09920 -0.43000
C13F C 0.04648(16) 0.2733(2) -0.0626(2)
C14F C 0.11160(19) 0.2726(4) -0.0550(3)
H24F H 0.12890 0.28140 -0.10310
C15F C 0.1524(2) 0.2591(5) 0.0226(3)
H25F H 0.19680 0.25820 0.02590
C16F C 0.1292(2) 0.2470(3) 0.0944(3)
H26F H 0.15700 0.23680 0.14660
C17F C 0.0644(2) 0.2503(3) 0.0880(3)
H27F H 0.04740 0.24350 0.13670
C18F C 0.0238(2) 0.2633(3) 0.0112(2)
H28F H -0.02050 0.26540 0.00860
C2F C -0.0291(2) 0.4262(2) -0.1047(2)
C3F C -0.0736(3) 0.4940(3) -0.1194(3)
H1F H 0.00380 0.42650 -0.05170
H2F H -0.06990 0.54150 -0.07730
C4F C -0.1275(3) 0.4888(3) -0.1804(3)
H3F H -0.15730 0.53470 -0.18920
C5F C -0.1376(2) 0.4149(3) -0.2288(3)
H4F H -0.17480 0.41020 -0.27140
C6F C -0.09434(18) 0.3476(2) -0.2160(3)
H5F H -0.10260 0.29820 -0.25080
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Gd 1.70
N 0.68
Na 1.97
O 0.68
Si 1.20
|
1100508.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-07 04:25:20 +0200 (Mon, 07 Mar 2016) $
#$Revision: 177981 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100508.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100508
loop_
_publ_author_name
'Karl, Marc'
'Harms, Klaus'
'Dehnicke, Kurt'
_publ_section_title
;
Synthese und Kristallstrukturen der Natrium-Amido-Metallate
[(THF)~2~Na(Ph~2~N)~2~Ln{N(SiMe~3~)~2~}~2~] mit Ln = Gd und Yb
;
_journal_coden_ASTM ZAACAB
_journal_issue 11
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 1774
_journal_page_last 1776
_journal_paper_doi
10.1002/(sici)1521-3749(199911)625:11<1774::aid-zaac1774>3.0.co;2-0
_journal_volume 625
_journal_year 1999
_chemical_formula_sum 'C44 H72 N4 Na O2 Si4 Yb'
_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 102.20(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 21.105(2)
_cell_length_b 15.303(3)
_cell_length_c 16.128(4)
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_original_formula_sum 'C44 H72 N4 Na1 O2 Si4 Yb1'
_cod_database_code 1100508
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 x,-y,1/2+z
4 1/2+x,1/2-y,1/2+z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 -x,y,-1/2-z
8 -1/2-x,-1/2+y,-1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Yb1 Yb 0.00000 0.17578(2) -0.25000
N1 N -0.0048(2) 0.2759(3) -0.3559(3)
N2 N 0.0912(2) 0.0996(3) -0.2321(3)
Si1 Si 0.15205(7) 0.10697(10) -0.28805(11)
Si2 Si 0.09915(9) 0.02340(12) -0.15279(13)
Na1 Na 0.00000 0.5085(3) -0.25000
O1 O 0.0771(3) 0.5882(3) -0.1551(4)
C1 C 0.0378(3) 0.3476(3) -0.3443(4)
C2 C 0.0270(4) 0.4246(4) -0.3936(4)
H1 H -0.00690 0.42400 -0.44640
C3 C 0.0705(5) 0.4925(4) -0.3803(6)
H2 H 0.06620 0.53920 -0.42370
C4 C 0.1262(4) 0.4887(4) -0.3184(6)
H3 H 0.15600 0.53520 -0.31020
C5 C 0.1370(4) 0.4158(4) -0.2695(5)
H4 H 0.17480 0.41240 -0.22670
C6 C 0.0940(3) 0.3462(3) -0.2807(4)
H5 H 0.10280 0.29740 -0.24490
C7 C 0.2219(3) 0.1738(5) -0.2298(5)
H6 H 0.23970 0.14660 -0.17550
H7 H 0.20700 0.23220 -0.22060
H8 H 0.25510 0.17700 -0.26310
C8 C 0.1267(3) 0.1574(4) -0.3945(4)
H9 H 0.09240 0.12280 -0.42870
H10 H 0.16350 0.15950 -0.42180
H11 H 0.11110 0.21620 -0.38860
C9 C 0.1859(3) -0.0019(5) -0.3101(5)
H12 H 0.20610 -0.02960 -0.25700
H13 H 0.21800 0.00630 -0.34450
H14 H 0.15120 -0.03880 -0.34030
C10 C 0.1782(4) 0.0279(7) -0.0738(6)
H15 H 0.17750 -0.01400 -0.02880
H16 H 0.18460 0.08620 -0.04990
H17 H 0.21330 0.01380 -0.10170
C11 C 0.0898(5) -0.0923(4) -0.1916(7)
H18 H 0.13110 -0.11370 -0.20040
H19 H 0.05810 -0.09460 -0.24470
H20 H 0.07540 -0.12850 -0.14980
C12 C 0.0344(4) 0.0388(5) -0.0912(6)
H21 H 0.03640 -0.00850 -0.05070
H22 H -0.00760 0.03880 -0.12960
H23 H 0.04100 0.09400 -0.06110
C13 C -0.0472(3) 0.2692(4) -0.4357(4)
C14 C -0.1128(3) 0.2656(7) -0.4445(5)
H24 H -0.13090 0.27140 -0.39620
C15 C -0.1531(4) 0.2537(8) -0.5224(6)
H25 H -0.19820 0.25220 -0.52650
C16 C -0.1288(4) 0.2439(5) -0.5950(5)
H26 H -0.15650 0.23340 -0.64790
C17 C -0.0634(4) 0.2499(5) -0.5873(4)
H27 H -0.04570 0.24540 -0.63600
C18 C -0.0232(3) 0.2623(4) -0.5099(4)
H28 H 0.02170 0.26640 -0.50640
C19 C 0.0992(5) 0.6722(5) -0.1713(7)
H29 H 0.06350 0.71430 -0.17850
H30 H 0.11630 0.67160 -0.22330
C20 C 0.1513(5) 0.6967(6) -0.0970(7)
H31 H 0.18940 0.71880 -0.11600
H32 H 0.13590 0.74200 -0.06310
C21 C 0.1670(6) 0.6174(8) -0.0478(10)
H33 H 0.21090 0.59770 -0.04980
H34 H 0.16500 0.62770 0.01160
C22 C 0.1208(7) 0.5535(6) -0.0842(8)
H35 H 0.14310 0.50280 -0.10180
H36 H 0.09680 0.53390 -0.04180
O1F O -0.0771(3) 0.5882(3) -0.3449(4)
C19F C -0.0992(5) 0.6722(5) -0.3287(7)
H29F H -0.06350 0.71430 -0.32150
H30F H -0.11630 0.67160 -0.27670
C20F C -0.1513(5) 0.6967(6) -0.4030(7)
H31F H -0.18940 0.71880 -0.38400
H32F H -0.13590 0.74200 -0.43690
C21F C -0.1670(6) 0.6174(8) -0.4522(10)
H33F H -0.21090 0.59770 -0.45020
H34F H -0.16500 0.62770 -0.51160
C22F C -0.1208(7) 0.5535(6) -0.4158(8)
H35F H -0.14310 0.50280 -0.39820
H36F H -0.09680 0.53390 -0.45820
C1F C -0.0378(3) 0.3476(3) -0.1557(4)
N1F N 0.0048(2) 0.2759(3) -0.1441(3)
N2F N -0.0912(2) 0.0996(3) -0.2679(3)
Si1F Si -0.15205(7) 0.10697(10) -0.21195(11)
C7F C -0.2219(3) 0.1738(5) -0.2702(5)
H6F H -0.23970 0.14660 -0.32450
H7F H -0.20700 0.23220 -0.27940
H8F H -0.25510 0.17700 -0.23690
C8F C -0.1267(3) 0.1574(4) -0.1055(4)
H9F H -0.09240 0.12280 -0.07130
H10F H -0.16350 0.15950 -0.07820
H11F H -0.11110 0.21620 -0.11140
C9F C -0.1859(3) -0.0019(5) -0.1899(5)
H12F H -0.20610 -0.02960 -0.24300
H13F H -0.21800 0.00630 -0.15550
H14F H -0.15120 -0.03880 -0.15970
Si2F Si -0.09915(9) 0.02340(12) -0.34721(13)
C10F C -0.1782(4) 0.0279(7) -0.4262(6)
H15F H -0.17750 -0.01400 -0.47120
H16F H -0.18460 0.08620 -0.45010
H17F H -0.21330 0.01380 -0.39830
C11F C -0.0898(5) -0.0923(4) -0.3084(7)
H18F H -0.13110 -0.11370 -0.29960
H19F H -0.05810 -0.09460 -0.25530
H20F H -0.07540 -0.12850 -0.35020
C12F C -0.0344(4) 0.0388(5) -0.4088(6)
H21F H -0.03640 -0.00850 -0.44930
H22F H 0.00760 0.03880 -0.37040
H23F H -0.04100 0.09400 -0.43890
C13F C 0.0472(3) 0.2692(4) -0.0643(4)
C14F C 0.1128(3) 0.2656(7) -0.0555(5)
H24F H 0.13090 0.27140 -0.10380
C15F C 0.1531(4) 0.2537(8) 0.0224(6)
H25F H 0.19820 0.25220 0.02650
C16F C 0.1288(4) 0.2439(5) 0.0950(5)
H26F H 0.15650 0.23340 0.14790
C17F C 0.0634(4) 0.2499(5) 0.0873(4)
H27F H 0.04570 0.24540 0.13600
C18F C 0.0232(3) 0.2623(4) 0.0099(4)
H28F H -0.02170 0.26640 0.00640
C2F C -0.0270(4) 0.4246(4) -0.1064(4)
C3F C -0.0705(5) 0.4925(4) -0.1197(6)
H1F H 0.00690 0.42400 -0.05360
H2F H -0.06620 0.53920 -0.07630
C4F C -0.1262(4) 0.4887(4) -0.1816(6)
H3F H -0.15600 0.53520 -0.18980
C5F C -0.1370(4) 0.4158(4) -0.2305(5)
H4F H -0.17480 0.41240 -0.27330
C6F C -0.0940(3) 0.3462(3) -0.2193(4)
H5F H -0.10280 0.29740 -0.25510
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
Na 1.97
O 0.68
Si 1.20
Yb 1.63
|
1100509.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-07 22:12:19 +0200 (Mon, 07 Mar 2016) $
#$Revision: 177997 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100509.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100509
loop_
_publ_author_name
'Graf, Claus-Dieter'
'Malan, Christophe'
'Harms, Klaus'
'Knochel, Paul'
_publ_section_title
;
New Homochiral Ligands Bearing Nonstereogenic Chirotopic Centers.
Lithiated N,N'-Dialkylureas as Chiral Bases and Sterically Crowded
Phosphines for Asymmetric Catalysis
;
_journal_coden_ASTM JOCEAH
_journal_issue 15
_journal_name_full 'Journal of Organic Chemistry'
_journal_page_first 5581
_journal_page_last 5588
_journal_paper_doi 10.1021/jo990412u
_journal_volume 64
_journal_year 1999
_chemical_formula_sum 'C32 H74 B2 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 18.003(1)
_cell_length_b 14.474(1)
_cell_length_c 28.384(1)
_cod_database_code 1100509
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
P1 P 0.21432(4) 0.30237(4) 0.17262(2)
P2 P 0.23123(4) 0.00116(4) -0.02357(2)
B1 B 0.2287(2) 0.4342(2) 0.16262(13)
B2 B 0.2065(2) -0.1285(2) -0.02786(13)
C1 C 0.19557(16) 0.25494(18) 0.11379(8)
H1 H 0.14260 0.26450 0.10740
H2 H 0.22310 0.29290 0.09110
C2 C 0.21290(15) 0.15397(17) 0.10246(8)
H3 H 0.26510 0.14100 0.10980
H4 H 0.18190 0.11360 0.12200
C3 C 0.19820(15) 0.13374(17) 0.05066(8)
H5 H 0.22840 0.17530 0.03120
H6 H 0.14580 0.14590 0.04360
C4 C 0.21649(15) 0.03350(18) 0.03799(8)
H7 H 0.17610 -0.00510 0.05010
H8 H 0.26140 0.01640 0.05540
C5 C 0.29855(14) 0.23936(18) 0.19272(9)
H9 H 0.28640 0.17360 0.18690
C6 C 0.36423(16) 0.2589(2) 0.15860(11)
H10 H 0.34210 0.27350 0.12760
C7 C 0.41349(17) 0.1742(2) 0.15141(12)
H11 H 0.38280 0.12150 0.14330
H12 H 0.44040 0.16120 0.18030
H13 H 0.44850 0.18620 0.12620
C8 C 0.4134(2) 0.3422(3) 0.17220(15)
H14 H 0.44620 0.35720 0.14620
H15 H 0.44280 0.32660 0.19970
H16 H 0.38220 0.39500 0.17920
C9 C 0.31206(10) 0.24410(12) 0.24717(6)
H17 H 0.26480 0.22040 0.26020
H18? H 0.36660 0.23940 0.24350
C10 C 0.31692(10) 0.34202(12) 0.26834(6)
H19 H 0.27090 0.37480 0.26240
H20 H 0.35780 0.37520 0.25390
H21 H 0.32520 0.33770 0.30200
C11 C 0.36872(10) 0.17560(12) 0.26587(6)
H22 H 0.36400 0.17090 0.29980
H23 H 0.41830 0.19660 0.25800
H24 H 0.36010 0.11550 0.25180
C12? C 0.30963(10) 0.17839(12) 0.27407(6)
H25? H 0.33290 0.12530 0.25940
H26? H 0.25820 0.16400 0.28130
H27? H 0.33580 0.19360 0.30290
C13 C 0.13919(10) 0.26797(12) 0.21354(6)
H28 H 0.16070 0.28150 0.24490
C14 C 0.12396(16) 0.16157(19) 0.21585(10)
H29 H 0.17080 0.12990 0.20740
C15 C 0.1045(2) 0.1328(2) 0.26644(12)
H30 H 0.09530 0.06670 0.26740
H31 H 0.06030 0.16550 0.27660
H32 H 0.14550 0.14780 0.28720
C16 C 0.06387(18) 0.1260(2) 0.18228(13)
H33 H 0.06240 0.05910 0.18340
H34 H 0.07510 0.14590 0.15040
H35 H 0.01600 0.15060 0.19170
C17 C 0.06714(16) 0.3270(2) 0.21304(10)
H36 H 0.02950 0.29130 0.23080
C18 C 0.03265(19) 0.3474(3) 0.16490(12)
H37 H -0.01440 0.37900 0.16920
H38 H 0.02450 0.28980 0.14820
H39 H 0.06600 0.38620 0.14680
C19 C 0.07702(19) 0.4186(2) 0.23958(11)
H40 H 0.02980 0.45070 0.24110
H41 H 0.11300 0.45670 0.22320
H42 H 0.09450 0.40620 0.27130
C20 C 0.32694(15) 0.03359(17) -0.04168(9)
H43 H 0.32460 0.03070 -0.07650
C21 C 0.39057(17) -0.0360(2) -0.02934(11)
H44 H 0.43730 -0.00030 -0.03230
C22 C 0.3961(2) -0.1119(2) -0.06551(14)
H45 H 0.43920 -0.14980 -0.05890
H46 H 0.40080 -0.08490 -0.09660
H47 H 0.35170 -0.14980 -0.06430
C23 C 0.39131(17) -0.0755(2) 0.02057(11)
H48 H 0.43490 -0.11400 0.02470
H49 H 0.34700 -0.11240 0.02550
H50 H 0.39250 -0.02530 0.04320
C24 C 0.34895(15) 0.13543(18) -0.03207(9)
H51 H 0.30300 0.17290 -0.03370
C25 C 0.40130(17) 0.1704(2) -0.07080(11)
H52 H 0.41470 0.23420 -0.06440
H53 H 0.37650 0.16660 -0.10110
H54 H 0.44580 0.13270 -0.07140
C26 C 0.38442(16) 0.1531(2) 0.01601(11)
H55 H 0.35230 0.12910 0.04060
H56 H 0.39130 0.21900 0.02050
H57 H 0.43220 0.12230 0.01750
C27 C 0.16785(15) 0.07838(17) -0.05734(8)
H58 H 0.17510 0.13990 -0.04290
C28 C 0.19090(18) 0.09221(19) -0.10950(9)
H59 H 0.24200 0.11730 -0.10800
C29 C 0.1459(2) 0.1664(2) -0.13437(11)
H60 H 0.14350 0.22110 -0.11470
H61 H 0.09610 0.14370 -0.14020
H62 H 0.16950 0.18180 -0.16410
C30 C 0.1973(2) 0.0050(2) -0.13979(10)
H63 H 0.22420 -0.04220 -0.12250
H64 H 0.22380 0.01940 -0.16860
H65 H 0.14800 -0.01750 -0.14740
C31 C 0.08548(15) 0.05282(19) -0.04504(10)
H66 H 0.08690 0.02330 -0.01360
C32 C 0.03612(17) 0.1385(2) -0.03992(11)
H67 H 0.05790 0.18020 -0.01700
H68 H -0.01290 0.12000 -0.02940
H69 H 0.03220 0.16960 -0.07010
C33 C 0.04798(18) -0.0170(2) -0.07809(12)
H70 H -0.00010 -0.03410 -0.06540
H71 H 0.07890 -0.07160 -0.08080
H72 H 0.04140 0.01070 -0.10890
H73 H 0.2407(14) 0.4859(17) 0.2048(9)
H74 H 0.2754(15) 0.4331(18) 0.1385(9)
H75 H 0.1779(15) 0.4573(18) 0.1449(9)
H76 H 0.2152(14) -0.1708(17) -0.0750(9)
H77 H 0.1492(15) -0.1300(17) -0.0164(9)
H78 H 0.2415(15) -0.1574(18) -0.0004(9)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.85
P 1.05
|
1100510.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 11:21:53 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176947 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100510.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100510
loop_
_publ_author_name
'Riese, Ulrike'
'Faza, Naim'
'Massa, Werner'
'Harms, Klaus'
'Breyhan, Thees'
'Knochel, Paul'
'Ensling, J\"urgen'
'Ksenofontov, Vadim'
'G\"utlich, Philipp'
'Dehnicke, Kurt'
_publ_section_title
;
Phosphoraneiminato Complexes of Manganese and Cobalt with Heterocubane
Structure
;
_journal_coden_ASTM ZAACAB
_journal_issue 9
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 1494
_journal_page_last 1499
_journal_paper_doi
10.1002/(sici)1521-3749(199909)625:9<1494::aid-zaac1494>3.0.co;2-u
_journal_volume 625
_journal_year 1999
_chemical_formula_sum 'C25 H62 Br4 Cl2 Mn4 N4 P4'
_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 90.809(18)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 11.0247(13)
_cell_length_b 11.045(2)
_cell_length_c 18.4469(20)
_cod_original_sg_symbol_H-M 'P 21'
_cod_database_code 1100510
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
Mn1 Mn 0.83275(9) 0.1881(1) 0.69059(5)
Br1 Br 0.94918(9) 0.04129(10) 0.62146(5)
N1 N 0.8373(5) 0.1729(5) 0.8052(3)
P1 P 0.91255(17) 0.08006(18) 0.85426(10)
C1 C 0.841(1) -0.0672(8) 0.8572(6)
H1 H 0.75690 -0.05740 0.87420
H2 H 0.83680 -0.10050 0.80740
C2 C 0.9086(13) -0.1604(10) 0.9076(7)
H3 H 0.99390 -0.16580 0.89360
H4 H 0.87040 -0.24010 0.90250
H5 H 0.90380 -0.13360 0.95810
C3 C 1.0642(8) 0.0477(11) 0.8219(5)
H6 H 1.10610 -0.00520 0.85760
H7 H 1.05710 0.00210 0.77580
C4 C 1.1395(10) 0.1558(13) 0.8098(8)
H8 H 1.13950 0.20660 0.85340
H9 H 1.10630 0.20190 0.76870
H10 H 1.22270 0.13090 0.79940
C5 C 0.9291(9) 0.1275(9) 0.9465(4)
H11 H 0.98410 0.07050 0.97210
H12 H 0.96760 0.20850 0.94760
C6 C 0.8084(11) 0.1337(14) 0.9872(5)
H13 H 0.82300 0.16610 1.03600
H14 H 0.77360 0.05230 0.99060
H15 H 0.75180 0.18670 0.96080
Mn2 Mn 0.64509(9) 0.19262(10) 0.80199(5)
Br2 Br 0.49484(8) 0.06639(9) 0.86339(5)
N2 N 0.6393(5) 0.2046(5) 0.6874(3)
P2 P 0.55143(18) 0.13549(19) 0.63184(10)
C7 C 0.4021(8) 0.1971(11) 0.6292(5)
H16 H 0.36620 0.18580 0.67770
H17 H 0.40890 0.28540 0.62090
C8 C 0.3122(9) 0.1453(12) 0.5720(6)
H18 H 0.23870 0.19510 0.57050
H19 H 0.29100 0.06200 0.58510
H20 H 0.35010 0.14590 0.52430
C9 C 0.6059(8) 0.1355(10) 0.5397(4)
H21 H 0.69130 0.10760 0.53990
H22 H 0.55750 0.07710 0.51060
C10 C 0.5988(11) 0.2589(11) 0.5036(5)
H23 H 0.63990 0.31890 0.53440
H24 H 0.51360 0.28200 0.49680
H25 H 0.63840 0.25550 0.45650
C11 C 0.5295(11) -0.0221(9) 0.6556(6)
H26 H 0.48670 -0.02480 0.70240
H27 H 0.47490 -0.05870 0.61860
C12 C 0.6371(13) -0.0980(11) 0.6621(10)
H28 H 0.69240 -0.06390 0.69880
H29 H 0.67800 -0.10130 0.61530
H30 H 0.61330 -0.17990 0.67660
Mn3 Mn 0.65876(9) 0.39608(9) 0.69981(5)
Br3 Br 0.54190(7) 0.55473(8) 0.63742(4)
N3 N 0.6613(5) 0.3837(5) 0.8156(3)
P3 P 0.58427(18) 0.46232(19) 0.87019(10)
C13 C 0.6081(8) 0.4264(9) 0.9645(4)
H31 H 0.54440 0.46760 0.99270
H32 H 0.59650 0.33820 0.97080
C14 C 0.7289(9) 0.4597(14) 0.9970(5)
H33 H 0.75160 0.54110 0.98090
H34 H 0.79020 0.40140 0.98120
H35 H 0.72400 0.45830 1.05000
C15 C 0.6087(12) 0.6193(9) 0.8596(6)
H36 H 0.69730 0.63390 0.86260
H37 H 0.58170 0.64190 0.81000
C16 C 0.5470(13) 0.7061(9) 0.9132(6)
H38 H 0.59360 0.70790 0.95880
H39 H 0.46440 0.67770 0.92240
H40 H 0.54380 0.78760 0.89230
C17 C 0.4178(10) 0.4269(15) 0.8630(6)
H41 H 0.40350 0.35490 0.89360
H42 H 0.37430 0.49510 0.88580
C18 C 0.3638(10) 0.4063(16) 0.8005(9)
H43 H 0.27850 0.43060 0.80310
H44 H 0.36870 0.31990 0.78900
H45 H 0.40380 0.45320 0.76250
Mn4 Mn 0.85428(9) 0.36579(9) 0.80814(5)
Br4 Br 1.01401(8) 0.47129(9) 0.87633(5)
N4 N 0.8496(5) 0.3805(5) 0.6928(3)
P4 P 0.93386(18) 0.46409(19) 0.64366(11)
C19 C 0.9001(9) 0.454(1) 0.5473(5)
H46 H 0.81280 0.47160 0.53950
H47 H 0.94650 0.51780 0.52210
C20 C 0.9279(12) 0.3346(12) 0.5125(5)
H48 H 1.01580 0.32140 0.51320
H49 H 0.89790 0.33490 0.46230
H50 H 0.88810 0.26950 0.53940
C21 C 1.0917(7) 0.4291(12) 0.6551(5)
H51 H 1.11610 0.44700 0.70590
H52 H 1.10300 0.34120 0.64720
C22 C 1.1766(9) 0.4985(13) 0.6041(7)
H53 H 1.16600 0.58580 0.61120
H54 H 1.15670 0.47760 0.55370
H55 H 1.26090 0.47630 0.61500
C23 C 0.9146(19) 0.6230(11) 0.6579(10)
H56 H 0.99360 0.65930 0.64510
H57 H 0.85680 0.64900 0.61940
C24 C 0.8829(19) 0.6782(14) 0.7123(11)
H58 H 0.94500 0.66930 0.75050
H59 H 0.80590 0.64510 0.72930
H60 H 0.87260 0.76420 0.70060
C25 C 0.3119(12) 0.7917(13) 0.7552(10)
H61 H 0.37430 0.73870 0.73380
H62 H 0.35360 0.85640 0.78310
Cl1 Cl 0.2227(3) 0.7098(4) 0.81088(19)
Cl2 Cl 0.2192(3) 0.8581(3) 0.68394(16)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Br 1.21
Cl 0.99
Mn 1.26
N 0.68
P 1.05
|
1100511.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 11:21:53 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176947 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100511.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100511
loop_
_publ_author_name
'Riese, Ulrike'
'Faza, Naim'
'Massa, Werner'
'Harms, Klaus'
'Breyhan, Thees'
'Knochel, Paul'
'Ensling, J\"urgen'
'Ksenofontov, Vadim'
'G\"utlich, Philipp'
'Dehnicke, Kurt'
_publ_section_title
;
Phosphoraneiminato Complexes of Manganese and Cobalt with Heterocubane
Structure
;
_journal_coden_ASTM ZAACAB
_journal_issue 9
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 1494
_journal_page_last 1499
_journal_paper_doi
10.1002/(sici)1521-3749(199909)625:9<1494::aid-zaac1494>3.0.co;2-u
_journal_volume 625
_journal_year 1999
_chemical_formula_sum 'C20 H58 Br5 Cl4 Mn4 N12 P3'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 94.385(5)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 38.3836(17)
_cell_length_b 10.3026(8)
_cell_length_c 24.7228(13)
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_database_code 1100511
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 x,-y,1/2+z
4 1/2+x,1/2-y,1/2+z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 -x,y,-1/2-z
8 -1/2-x,-1/2+y,-1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mn1 Mn 0.16588(3) 0.88290(11) 0.38576(4)
Br1 Br 0.21222(3) 0.72957(11) 0.37021(5)
P1 P 0.19896(6) 1.1446(2) 0.33816(8)
N1 N 0.16614(16) 1.0795(6) 0.3621(2)
Mn2 Mn 0.11607(3) 1.09239(13) 0.32013(4)
Br2 Br 0.09870(3) 1.16822(13) 0.22931(3)
P2 P 0.14682(5) 0.8367(2) 0.50777(7)
N2 N 0.13732(15) 0.9178(6) 0.4545(2)
Cl1 Cl 0.0488(2) 1.5449(8) 0.1388(4)
Cl2? Cl 0.0597(2) 1.8178(9) 0.1704(4)
Cl3 Cl 0.0286(6) 1.7115(13) 0.2212(5)
Br3 Br 0.03747(2) 0.79736(10) 0.44606(3)
Mn3 Mn 0.08628(3) 0.92323(11) 0.41690(4)
Cl4 Cl 0.1390(3) 1.4991(8) 0.2003(3)
Mn4 Mn 0.14073(3) 1.11957(11) 0.43504(4)
Br4 Br 0.16310(3) 1.26914(9) 0.50464(3)
P3 P 0.05614(5) 1.2071(2) 0.39018(7)
N3 N 0.09019(15) 1.1208(6) 0.39189(19)
Cl5 Cl 0.1515(2) 1.7162(8) 0.1470(3)
Br5 Br 0.10717(2) 0.82919(9) 0.32269(3)
C1 C 0.1906(3) 0.9892(10) 0.2507(4)
H1 H 0.20980 0.94980 0.23240
H2 H 0.17130 1.01020 0.22380
H3 H 0.18240 0.92800 0.27730
N4 N 0.2026(3) 1.1041(10) 0.2775(4)
N5 N 0.2019(3) 1.2941(10) 0.3469(5)
C2 C 0.2126(6) 1.219(3) 0.2392(6)
H4 H 0.20380 1.30150 0.25310
H5 H 0.20200 1.20440 0.20240
H6 H 0.23800 1.22400 0.23850
N6 N 0.2367(3) 1.0966(16) 0.3679(5)
C3 C 0.1678(3) 1.3791(11) 0.3402(6)
H7 H 0.17380 1.46740 0.32950
H8 H 0.15690 1.38190 0.37470
H9 H 0.15150 1.34090 0.31220
C4 C 0.2349(4) 1.3624(13) 0.3665(8)
H10 H 0.25510 1.30910 0.35870
H11 H 0.23510 1.37680 0.40580
H12 H 0.23620 1.44620 0.34800
C5 C 0.2620(4) 1.035(2) 0.3221(12)
H13 H 0.28640 1.05930 0.33170
H14 H 0.25460 1.07050 0.28620
H15 H 0.25970 0.94070 0.32140
C6 C 0.2476(3) 1.1052(12) 0.4203(5)
H16 H 0.27120 1.14200 0.42390
H17 H 0.24780 1.01860 0.43670
H18 H 0.23160 1.16150 0.43880
N7 N 0.1581(2) 0.6914(7) 0.4940(3)
C7 C 0.1871(3) 0.621(1) 0.5239(5)
H19 H 0.20010 0.57160 0.49820
H20 H 0.17760 0.56140 0.54990
H21 H 0.20270 0.68340 0.54330
N8 N 0.1175(2) 0.8387(8) 0.5505(3)
C8 C 0.1334(3) 0.6120(9) 0.4550(4)
H22 H 0.13240 0.52240 0.46810
H23 H 0.14210 0.61250 0.41880
H24 H 0.11000 0.65030 0.45320
N9 N 0.1817(2) 0.9007(8) 0.5445(3)
C9 C 0.1016(2) 0.9531(9) 0.5697(3)
H25 H 0.10050 0.94730 0.60910
H26 H 0.07790 0.96160 0.55220
H27 H 0.11550 1.02910 0.56100
C10 C 0.1032(3) 0.7097(12) 0.5710(4)
H28 H 0.10630 0.70730 0.61070
H29 H 0.11600 0.63730 0.55600
H30 H 0.07830 0.70250 0.55930
C11 C 0.2127(3) 0.9366(13) 0.5183(4)
H31 H 0.23350 0.90790 0.54060
H32 H 0.21340 1.03110 0.51400
H33 H 0.21230 0.89520 0.48260
C12 C 0.1833(4) 0.9058(13) 0.6039(4)
H34 H 0.18750 0.99540 0.61600
H35 H 0.20240 0.85030 0.61900
H36 H 0.16110 0.87520 0.61640
N10 N 0.05110(18) 1.2723(7) 0.4491(2)
C13 C 0.0313(3) 1.3931(10) 0.4561(4)
H37 H 0.04650 1.45770 0.47490
H38 H 0.01140 1.37500 0.47770
H39 H 0.02270 1.42670 0.42050
N11 N 0.02175(17) 1.1202(8) 0.3725(2)
C14 C 0.0592(2) 1.2057(10) 0.4997(3)
H40 H 0.07300 1.26270 0.52470
H41 H 0.07260 1.12710 0.49320
H42 H 0.03740 1.18180 0.51550
N12 N 0.05660(19) 1.3290(8) 0.3480(3)
C15 C -0.0117(3) 1.1266(13) 0.3972(4)
H43 H -0.02160 1.03920 0.39900
H44 H -0.02790 1.18240 0.37520
H45 H -0.00800 1.16260 0.43390
C16 C 0.0824(3) 1.4325(12) 0.3554(5)
H46 H 0.09460 1.44230 0.32230
H47 H 0.09930 1.41070 0.38580
H48 H 0.07060 1.51400 0.36330
C17 C 0.0291(3) 1.3576(13) 0.3052(4)
H49 H 0.01610 1.43480 0.31520
H50 H 0.01310 1.28350 0.30080
H51 H 0.03970 1.37370 0.27100
C18 C 0.0193(2) 1.0334(11) 0.3243(3)
H52 H 0.01230 0.94630 0.33520
H53 H 0.04210 1.02870 0.30910
H54 H 0.00190 1.06780 0.29690
C19 C 0.0338(6) 1.6979(19) 0.1559(9)
C20 C 0.1510(7) 1.6588(17) 0.2150(8)
H55 H 0.17430 1.66460 0.23510
H56 H 0.13350 1.70470 0.23530
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Br 1.21
Cl 0.99
Mn 1.25
N 0.68
P 1.05
|
1100512.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 11:21:53 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176947 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100512.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100512
loop_
_publ_author_name
'Riese, Ulrike'
'Faza, Naim'
'Massa, Werner'
'Harms, Klaus'
'Breyhan, Thees'
'Knochel, Paul'
'Ensling, J\"urgen'
'Ksenofontov, Vadim'
'G\"utlich, Philipp'
'Dehnicke, Kurt'
_publ_section_title
;
Phosphoraneiminato Complexes of Manganese and Cobalt with Heterocubane
Structure
;
_journal_coden_ASTM ZAACAB
_journal_issue 9
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 1494
_journal_page_last 1499
_journal_paper_doi
10.1002/(sici)1521-3749(199909)625:9<1494::aid-zaac1494>3.0.co;2-u
_journal_volume 625
_journal_year 1999
_chemical_formula_sum 'C20 H58 Br5 Cl4 Co4 N12 P3'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 91.455(7)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.1825(7)
_cell_length_b 16.2092(15)
_cell_length_c 24.0639(14)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 1100512
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
Co1 Co 0.78554(13) 0.67187(10) 0.24302(6)
P1 P 0.5259(3) 0.6741(2) 0.22931(12)
N1 N 0.6418(8) 0.6715(6) 0.1995(3)
Br1 Br 0.81565(13) 0.65578(9) 0.33930(5)
Co2 Co 0.71868(13) 0.75367(10) 0.14819(6)
P2 P 0.9491(3) 0.81792(19) 0.21696(12)
N2 N 0.8661(7) 0.7498(6) 0.1929(3)
Br2 Br 0.63882(13) 0.87901(9) 0.12011(6)
Co3 Co 0.90848(13) 0.66749(11) 0.13368(6)
P3 P 0.7538(3) 0.6520(2) 0.02632(12)
N3 N 0.7626(7) 0.6635(6) 0.0929(3)
Br3 Br 1.08357(12) 0.64158(12) 0.09954(7)
Br4 Br 0.57939(12) 0.46783(8) 0.11829(5)
Co4 Co 0.68088(13) 0.58626(10) 0.14237(6)
Br5 Br 0.85775(11) 0.54115(8) 0.19578(5)
N4 N 0.5283(9) 0.6091(6) 0.2819(4)
N5 N 0.5002(8) 0.7675(7) 0.2529(4)
N6 N 0.4192(8) 0.6515(7) 0.1900(4)
N7 N 0.8954(8) 0.8980(6) 0.2482(4)
N8 N 1.0299(8) 0.7760(5) 0.2650(4)
N9 N 1.0235(8) 0.8550(7) 0.1666(4)
N10 N 0.7627(9) 0.5554(7) 0.0110(4)
N11 N 0.6395(9) 0.6891(8) 0.0005(4)
N12 N 0.8504(9) 0.7000(9) -0.0065(4)
C1 C 0.5768(13) 0.5268(10) 0.2807(6)
H1 H 0.62980 0.52080 0.31180
H2 H 0.61430 0.51900 0.24550
H3 H 0.51880 0.48530 0.28400
C2 C 0.4656(18) 0.6249(13) 0.3329(7)
H4 H 0.51450 0.61940 0.36570
H5 H 0.40550 0.58500 0.33520
H6 H 0.43530 0.68090 0.33160
C3 C 0.3915(13) 0.8013(12) 0.2598(8)
H7 H 0.38620 0.82470 0.29710
H8 H 0.33670 0.75750 0.25470
H9 H 0.37780 0.84470 0.23200
C4 C 0.5864(11) 0.8175(8) 0.2751(5)
H10 H 0.56640 0.87580 0.27120
H11 H 0.65380 0.80670 0.25490
H12 H 0.59860 0.80440 0.31450
C5 C 0.3535(12) 0.5788(10) 0.1973(7)
H13 H 0.27560 0.59390 0.19610
H14 H 0.37210 0.55360 0.23330
H15 H 0.36800 0.53930 0.16750
C6 C 0.3853(13) 0.7030(12) 0.1436(6)
H16 H 0.38420 0.67030 0.10940
H17 H 0.43710 0.74890 0.14010
H18 H 0.31170 0.72490 0.15000
C7 C 0.8431(11) 0.8927(9) 0.3024(5)
H19 H 0.87940 0.93100 0.32850
H20 H 0.84970 0.83630 0.31670
H21 H 0.76530 0.90740 0.29810
C8 C 0.8772(13) 0.9766(8) 0.2205(6)
H22 H 0.88830 1.02150 0.24730
H23 H 0.80190 0.97870 0.20520
H24 H 0.92900 0.98260 0.19030
C9 C 1.0746(11) 0.6940(8) 0.2594(5)
H25 H 1.07290 0.66570 0.29540
H26 H 1.15050 0.69770 0.24720
H27 H 1.03050 0.66310 0.23190
C10 C 1.0811(11) 0.8219(9) 0.3127(5)
H28 H 1.06340 0.79420 0.34760
H29 H 1.05270 0.87840 0.31310
H30 H 1.16100 0.82310 0.30880
C11 C 0.9801(13) 0.8694(12) 0.1107(5)
H31 H 0.98810 0.92790 0.10130
H32 H 0.90230 0.85420 0.10870
H33 H 1.02080 0.83580 0.08430
C12 C 1.1292(12) 0.8926(10) 0.1772(6)
H34 H 1.18300 0.86880 0.15220
H35 H 1.15260 0.88230 0.21590
H36 H 1.12390 0.95220 0.17080
C13 C 0.6957(14) 0.5156(12) -0.0328(7)
H37 H 0.74300 0.48280 -0.05650
H38 H 0.65790 0.55790 -0.05520
H39 H 0.64130 0.47960 -0.01580
C14 C 0.8423(13) 0.499(1) 0.0349(6)
H40 H 0.88280 0.47230 0.00520
H41 H 0.80450 0.45690 0.05660
H42 H 0.89370 0.52940 0.05930
C15 C 0.6248(15) 0.7226(14) -0.0563(6)
H43 H 0.56910 0.69020 -0.07680
H44 H 0.69460 0.71960 -0.07560
H45 H 0.60080 0.78020 -0.05430
C16 C 0.5360(12) 0.6804(11) 0.0284(6)
H46 H 0.50200 0.73480 0.03240
H47 H 0.54910 0.65590 0.06520
H48 H 0.48690 0.64460 0.00630
C17 C 0.9268(14) 0.6588(14) -0.0456(6)
H49 H 0.91870 0.68400 -0.08250
H50 H 0.90890 0.59990 -0.04820
H51 H 1.00260 0.66540 -0.03180
C18 C 0.8599(16) 0.7887(13) -0.0047(6)
H52 H 0.93430 0.80390 0.00790
H53 H 0.80660 0.81110 0.02120
H54 H 0.84530 0.81140 -0.04190
Cl1 Cl 1.2811(9) 0.7721(7) 0.4324(4)
Cl2 Cl 1.1223(13) 0.6421(10) 0.4178(7)
Cl3? Cl 1.209(3) 0.613(2) 0.4035(9)
Cl4? Cl 1.255(6) 0.774(3) 0.479(5)
C19 C 1.226(3) 0.6840(14) 0.4515(13)
H55 H 1.28600 0.64260 0.45220
H56 H 1.20350 0.69120 0.49040
H57? H 1.15280 0.67810 0.46790
H58? H 1.27450 0.65120 0.47670
Cl5 Cl 0.8459(9) 0.5037(5) 0.4778(4)
Cl6 Cl 0.6290(13) 0.4508(8) 0.4414(4)
C20 C 0.7156(13) 0.5204(15) 0.4593(9)
H59 H 0.68290 0.55020 0.49070
H60 H 0.71700 0.56000 0.42800
C21? C 0.596(4) 0.499(3) 0.485(3)
H61? H 0.54370 0.50920 0.45330
H62? H 0.58330 0.54350 0.51160
Cl7? Cl 0.545(3) 0.417(2) 0.5149(13)
Cl8? Cl 0.7156(13) 0.5204(15) 0.4593(9)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Br 1.21
Cl 0.99
Co 1.16
N 0.68
P 1.05
|
1100513.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-06 04:20:29 +0200 (Sun, 06 Mar 2016) $
#$Revision: 177954 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100513.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100513
loop_
_publ_author_name
'Ackermann, H.'
'Geiseler, G.'
'Harms, K.'
'Leo, R.'
'Massa, W.'
'Weller, F.'
'Dehnicke, K.'
_publ_section_title
;
Triethylphosphanimin-Komplexe der Acetate von Kupfer(II) und Zink.
Kristallstrukturen von [Zn(O~2~C-CH~3~)~2~(HNPEt~3~)],
[Cu~5~(O~2~C-CH~3~)~10~(HNPEt~3~)~2~] und [Cu(O~2~C-CH~3~)~2~(HNPEt~3~)~2~]
;
_journal_coden_ASTM ZAACAB
_journal_issue 9
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 1500
_journal_page_last 1506
_journal_paper_doi
10.1002/(sici)1521-3749(199909)625:9<1500::aid-zaac1500>3.0.co;2-t
_journal_volume 625
_journal_year 1999
_chemical_formula_sum 'C10 H22 N O4 P Zn'
_space_group_IT_number 114
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 114
_symmetry_space_group_name_Hall 'P -4 2n'
_symmetry_space_group_name_H-M 'P -4 21 c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 17.096(2)
_cell_length_b 17.096(2)
_cell_length_c 9.824(1)
_cod_original_formula_sum 'C10 H22 N1 O4 P1 Zn1'
_cod_database_code 1100513
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 y,-x,-z
4 -y,x,-z
5 1/2-x,1/2+y,1/2-z
6 1/2+x,1/2-y,1/2-z
7 1/2-y,1/2-x,1/2+z
8 1/2+y,1/2+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 -0.22121(6) 0.26402(6) 0.12523(18)
P1 P -0.40714(13) 0.24041(15) 0.1112(4)
N1 N -0.3297(4) 0.2677(4) 0.1828(8)
H1 H -0.33680 0.28850 0.26390
O1 O -0.1657(4) 0.3436(4) 0.2339(8)
O2 O -0.1516(3) 0.1699(4) 0.1268(10)
O3 O -0.1973(4) 0.2881(4) 0.4317(6)
O4 O -0.2448(5) 0.1217(4) -0.0099(8)
C1 C -0.4926(6) 0.2905(7) 0.1728(12)
H2 H -0.53940 0.26930 0.12630
H3 H -0.49840 0.28030 0.27150
C2 C -0.4885(7) 0.3797(6) 0.1487(16)
H4 H -0.52260 0.40650 0.21410
H5 H -0.50590 0.39160 0.05590
H6 H -0.43450 0.39770 0.16090
C3 C -0.3974(5) 0.2586(7) -0.0674(9)
H7 H -0.38100 0.31370 -0.08070
H8 H -0.35530 0.22480 -0.10390
C4 C -0.4744(5) 0.2437(7) -0.1519(13)
H9 H -0.46350 0.25080 -0.24900
H10 H -0.51480 0.28090 -0.12330
H11 H -0.49280 0.19020 -0.13570
C5 C -0.4254(6) 0.1370(5) 0.1248(15)
H12 H -0.46630 0.12230 0.05800
H13 H -0.37710 0.10830 0.10060
C6 C -0.4525(7) 0.1107(6) 0.2704(12)
H14 H -0.45080 0.05350 0.27660
H15 H -0.50600 0.12890 0.28670
H16 H -0.41750 0.13330 0.33890
C7 C -0.1824(7) 0.1177(6) 0.0524(12)
C8 C -0.1342(6) 0.0408(6) 0.0438(13)
H17 H -0.16640 -0.00040 0.00290
H18 H -0.11820 0.02490 0.13550
H19 H -0.08760 0.04950 -0.01240
C9 C -0.1729(5) 0.3437(6) 0.3662(17)
C10 C -0.1453(6) 0.4184(6) 0.4388(11)
H20 H -0.12770 0.45660 0.37100
H21 H -0.10190 0.40570 0.50020
H22 H -0.18860 0.44060 0.49140
O3G* O -0.2119(4) 0.3027(4) -0.0683(6)
Zn1G* Zn -0.23598(6) 0.27879(6) 0.62523(18)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
P 1.05
Zn 1.45
|
1100514.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-06 04:20:29 +0200 (Sun, 06 Mar 2016) $
#$Revision: 177954 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100514.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100514
loop_
_publ_author_name
'Ackermann, H.'
'Geiseler, G.'
'Harms, K.'
'Leo, R.'
'Massa, W.'
'Weller, F.'
'Dehnicke, K.'
_publ_section_title
;
Triethylphosphanimin-Komplexe der Acetate von Kupfer(II) und Zink.
Kristallstrukturen von [Zn(O~2~C-CH~3~)~2~(HNPEt~3~)],
[Cu~5~(O~2~C-CH~3~)~10~(HNPEt~3~)~2~] und [Cu(O~2~C-CH~3~)~2~(HNPEt~3~)~2~]
;
_journal_coden_ASTM ZAACAB
_journal_issue 9
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 1500
_journal_page_last 1506
_journal_paper_doi
10.1002/(sici)1521-3749(199909)625:9<1500::aid-zaac1500>3.0.co;2-t
_journal_volume 625
_journal_year 1999
_chemical_formula_sum 'C36 H70 Cl8 Cu5 N2 O20 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 91.383(10)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 17.6118(13)
_cell_length_b 40.745(2)
_cell_length_c 17.3334(15)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 1100514
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,1/2-y,1/2+z
3 -x,-y,-z
4 -x,-1/2+y,-1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 Cu 0.00000 0.00000 0.00000
Cu2 Cu 0.16057(4) 0.00704(2) 0.07425(4)
Cu3 Cu 0.43059(4) 0.00173(2) 0.02707(4)
Cu4 Cu 0.00000 0.50000 0.00000
Cu5 Cu 0.16181(4) 0.50727(2) 0.07158(4)
Cu6 Cu 0.43102(4) 0.50314(2) 0.02749(4)
Cu7 Cu 0.27518(4) 0.74167(2) -0.10287(4)
Cu8 Cu 0.43616(3) 0.74933(2) -0.02887(3)
Cu9 Cu 0.59742(4) 0.75622(2) 0.04301(4)
Cu10 Cu -0.13469(3) 0.75059(2) -0.00336(3)
Cu11 Cu 0.00383(3) 0.74568(2) -0.05765(3)
P1 P 0.14982(8) -0.00261(4) -0.10860(8)
P2 P 0.14777(9) 0.49801(4) -0.11115(8)
P3 P 0.28662(7) 0.75174(4) 0.07956(7)
P4 P 0.58463(7) 0.74741(4) -0.13992(7)
Cl1 Cl 0.29709(16) -0.10644(5) 0.03285(13)
Cl2 Cl 0.30305(18) -0.09273(6) 0.19588(13)
Cl3 Cl 1.13185(18) 0.65853(6) 0.27395(13)
Cl4 Cl 1.13675(16) 0.64546(5) 0.43706(13)
Cl5 Cl 0.38853(14) 0.11945(5) 0.03675(12)
Cl6 Cl 0.32549(18) 0.10411(6) 0.18480(12)
Cl7 Cl 0.82318(14) 0.63176(5) 0.50607(12)
Cl8 Cl 0.75824(18) 0.64560(6) 0.65375(11)
Cl9 Cl 0.29160(12) 0.41205(6) 0.19751(11)
Cl10 Cl 0.37227(15) 0.38797(5) 0.06569(14)
Cl11 Cl 1.11148(13) 0.87505(5) 0.44962(12)
Cl12 Cl 1.0985(2) 0.85733(6) 0.28822(13)
Cl13 Cl 0.32325(13) 0.87585(5) 0.51994(11)
Cl14 Cl 0.3353(2) 0.89263(6) 0.68128(13)
Cl15 Cl 0.72728(12) 0.83950(5) 0.66795(11)
Cl16 Cl 0.80507(15) 0.86393(5) 0.53431(14)
N1 N 0.1076(3) 0.01038(12) -0.0304(2)
H1 H 0.104(3) 0.0280(13) -0.032(3)
N2 N 0.1073(3) 0.51070(11) -0.0320(2)
H2 H 0.105(3) 0.5277(13) -0.035(3)
N3 N 0.3284(2) 0.73859(11) 0.0013(2)
H3 H 0.332(3) 0.7195(12) 0.005(3)
N4 N 0.5437(2) 0.75997(11) -0.0607(2)
H4 H 0.542(3) 0.7777(12) -0.063(3)
O1 O 0.0251(2) -0.04322(9) 0.0453(2)
O2 O 0.1477(2) -0.04043(10) 0.0830(2)
O3 O 0.1478(2) 0.05478(9) 0.0875(2)
O4 O 0.0383(2) 0.03291(10) 0.1206(2)
O5 O 0.2290(2) 0.00526(10) 0.1638(2)
O6 O 0.3172(2) 0.00608(9) 0.0747(2)
O7 O 0.4158(2) 0.03532(10) -0.0529(2)
O8 O 0.4665(2) -0.03319(9) 0.0970(2)
O9 O 0.4802(2) 0.03542(9) 0.0923(2)
O10 O 0.4021(2) -0.03266(10) -0.0481(2)
O11 O 0.0270(2) 0.45732(9) 0.0461(2)
O12 O 0.1509(2) 0.4597(1) 0.0782(2)
O13 O 0.1483(2) 0.55504(9) 0.0860(2)
O14 O 0.0399(2) 0.53316(10) 0.1204(2)
O15 O 0.2289(2) 0.50618(10) 0.1624(2)
O16 O 0.3175(2) 0.50728(9) 0.0741(2)
O17 O 0.4657(2) 0.46890(9) 0.1000(2)
O18 O 0.4178(2) 0.53600(11) -0.0539(2)
O19 O 0.4817(3) 0.53731(9) 0.0908(2)
O20 O 0.4015(2) 0.46838(10) -0.0463(2)
O21 O 0.11832(19) 0.74157(9) -0.10391(18)
O22 O 0.2061(2) 0.74309(10) -0.1921(2)
O23 O 0.2882(2) 0.69401(9) -0.1164(2)
O24 O 0.3964(2) 0.71611(10) -0.1513(2)
O25 O 0.2876(2) 0.78897(9) -0.1114(2)
O26 O 0.4102(2) 0.79232(10) -0.0750(2)
O27 O 0.4622(2) 0.70645(9) 0.0162(2)
O28 O 0.5866(2) 0.70872(10) 0.0494(2)
O29 O 0.4746(2) 0.7817(1) 0.0901(2)
O30 O 0.5835(2) 0.80388(9) 0.0573(2)
O31 O 0.6648(2) 0.75482(10) 0.1339(2)
O32 O -0.24753(19) 0.75476(9) 0.04522(18)
O33 O -0.0993(2) 0.71596(9) 0.0684(2)
O34 O 0.0176(2) 0.71221(10) 0.0222(2)
O35 O -0.0851(2) 0.78466(9) 0.0608(2)
O36 O 0.0331(2) 0.78005(10) 0.0176(2)
O37 O -0.1639(2) 0.71592(10) -0.0776(2)
O38 O -0.0464(2) 0.71191(9) -0.1225(2)
O39 O -0.1480(2) 0.7838(1) -0.0845(2)
O40 O -0.0309(2) 0.78092(9) -0.1280(2)
C1 C 0.0853(3) -0.05552(13) 0.0727(3)
C2 C 0.0826(4) -0.09127(13) 0.0943(3)
H5 H 0.05920 -0.09360 0.14470
H6 H 0.13430 -0.10010 0.09690
H7 H 0.05250 -0.10330 0.05530
C3 C 0.0807(3) 0.05704(14) 0.1137(3)
C4 C 0.0539(5) 0.09083(16) 0.1352(4)
H8 H 0.01870 0.08920 0.17800
H9 H 0.02790 0.10090 0.09060
H10 H 0.09760 0.10430 0.15100
C5 C 0.2970(3) 0.00627(13) 0.1435(3)
C6 C 0.3569(3) 0.00692(17) 0.2092(3)
H11 H 0.34060 0.02200 0.24960
H12 H 0.40550 0.01440 0.18920
H13 H 0.36290 -0.01520 0.23080
C7 C 0.4675(4) 0.04477(13) -0.0962(3)
C8 C 0.4479(4) 0.07178(15) -0.1525(3)
H14 H 0.49450 0.08300 -0.16750
H15 H 0.41380 0.08750 -0.12830
H16 H 0.42280 0.06240 -0.19850
C9 C 0.5476(4) 0.04481(13) 0.0898(3)
C10 C 0.5709(4) 0.07323(15) 0.1406(4)
H17 H 0.62600 0.07620 0.13880
H18 H 0.55640 0.06870 0.19380
H19 H 0.54540 0.09320 0.12220
C11 C 0.0974(4) 0.00735(17) -0.1954(3)
H20 H 0.11730 -0.00620 -0.23790
H21 H 0.04370 0.00090 -0.18860
C12 C 0.0991(4) 0.04288(19) -0.2201(4)
H22 H 0.07070 0.04540 -0.26910
H23 H 0.15180 0.04980 -0.22670
H24 H 0.07570 0.05650 -0.18060
C13 C 0.2421(3) 0.01601(15) -0.1130(3)
H25 H 0.27780 0.00360 -0.07900
H26 H 0.26030 0.01430 -0.16640
C14 C 0.2431(4) 0.05227(15) -0.0888(4)
H27 H 0.29430 0.06120 -0.09460
H28 H 0.22860 0.05410 -0.03470
H29 H 0.20710 0.06470 -0.12140
C15 C 0.1589(4) -0.04621(14) -0.1034(3)
H30 H 0.18710 -0.05200 -0.05530
H31 H 0.10750 -0.05590 -0.10040
C16 C 0.1993(5) -0.06160(17) -0.1714(4)
H32 H 0.19770 -0.08560 -0.16690
H33 H 0.25230 -0.05420 -0.17120
H34 H 0.17390 -0.05490 -0.21980
C17 C 0.0881(3) 0.44524(13) 0.0716(3)
C18 C 0.0866(3) 0.40970(13) 0.0949(3)
H35 H 0.13710 0.40310 0.11410
H36 H 0.07200 0.39620 0.05010
H37 H 0.04960 0.40660 0.13560
C19 C 0.0825(4) 0.55724(14) 0.1139(3)
C20 C 0.0562(5) 0.59082(17) 0.1378(4)
H38 H 0.02710 0.58900 0.18510
H39 H 0.02390 0.60030 0.09660
H40 H 0.10030 0.60500 0.14720
C21 C 0.2969(3) 0.50764(13) 0.1427(3)
C22 C 0.3564(3) 0.50894(16) 0.2084(3)
H41 H 0.33960 0.52420 0.24830
H42 H 0.40490 0.51650 0.18830
H43 H 0.36290 0.48700 0.23080
C23 C 0.5304(4) 0.45598(14) 0.0986(3)
C24 C 0.5479(4) 0.42895(17) 0.1555(4)
H44 H 0.56000 0.40880 0.12760
H45 H 0.50360 0.42520 0.18750
H46 H 0.59140 0.43530 0.18850
C25 C 0.5499(4) 0.54528(14) 0.0873(3)
C26 C 0.5766(4) 0.57310(15) 0.1387(4)
H47 H 0.62130 0.58350 0.11650
H48 H 0.59000 0.56450 0.19010
H49 H 0.53590 0.58940 0.14300
C27 C 0.1556(4) 0.45429(14) -0.1079(3)
H50 H 0.18690 0.44810 -0.06200
H51 H 0.10430 0.44490 -0.10150
C28 C 0.1900(5) 0.43937(17) -0.1782(4)
H52 H 0.19650 0.41570 -0.17030
H53 H 0.23950 0.44950 -0.18690
H54 H 0.15640 0.44320 -0.22320
C29 C 0.0944(4) 0.50883(15) -0.1966(3)
H55 H 0.11430 0.49600 -0.24030
H56 H 0.04100 0.50200 -0.18980
C30 C 0.0949(4) 0.54472(17) -0.2186(4)
H57 H 0.06260 0.54810 -0.26480
H58 H 0.14700 0.55150 -0.22920
H59 H 0.07540 0.55780 -0.17600
C31 C 0.2405(4) 0.51578(16) -0.1170(4)
H60 H 0.27610 0.50310 -0.08360
H61 H 0.25770 0.51380 -0.17080
C32 C 0.2444(4) 0.55213(16) -0.0930(4)
H62 H 0.29730 0.55950 -0.09280
H63 H 0.22400 0.55470 -0.04120
H64 H 0.21430 0.56540 -0.12970
C33 C 0.1363(3) 0.74196(14) -0.1736(3)
C34 C 0.0785(3) 0.74071(17) -0.2384(3)
H65 H 0.03740 0.72580 -0.22470
H66 H 0.10260 0.73280 -0.28520
H67 H 0.05780 0.76270 -0.24750
C35 C 0.3539(4) 0.69178(14) -0.1433(3)
C36 C 0.3808(5) 0.65826(16) -0.1671(4)
H68 H 0.43180 0.65430 -0.14530
H69 H 0.38210 0.65710 -0.22350
H70 H 0.34590 0.64150 -0.14800
C37 C 0.3486(3) 0.80454(13) -0.1020(3)
C38 C 0.3507(4) 0.84005(13) -0.1238(4)
H71 H 0.31340 0.84420 -0.16560
H72 H 0.40150 0.84570 -0.14130
H73 H 0.33840 0.85350 -0.07900
C39 C 0.5231(3) 0.69407(14) 0.0417(3)
C40 C 0.5210(4) 0.65845(13) 0.0653(3)
H74 H 0.47570 0.65440 0.09560
H75 H 0.56660 0.65320 0.09660
H76 H 0.51950 0.64460 0.01920
C41 C 0.5167(4) 0.80593(14) 0.0837(3)
C42 C 0.4912(5) 0.83966(16) 0.1071(5)
H77 H 0.44880 0.83780 0.14240
H78 H 0.47470 0.85200 0.06110
H79 H 0.53350 0.85120 0.13300
C43 C 0.7326(3) 0.75536(13) 0.1135(3)
C44 C 0.7928(3) 0.75620(17) 0.1791(3)
H80 H 0.77020 0.76510 0.22580
H81 H 0.83520 0.77020 0.16400
H82 H 0.81130 0.73390 0.18920
C45 C -0.0335(4) 0.70373(13) 0.0664(3)
C46 C -0.0164(4) 0.67621(18) 0.1220(4)
H83 H 0.01650 0.66010 0.09760
H84 H -0.06400 0.66560 0.13650
H85 H 0.00930 0.68500 0.16830
C47 C -0.0172(4) 0.79295(14) 0.0584(3)
C48 C 0.0067(4) 0.82181(15) 0.1084(4)
H86 H -0.02320 0.84120 0.09340
H87 H 0.06070 0.82630 0.10150
H88 H -0.00210 0.81660 0.16270
C49 C -0.1144(4) 0.70385(14) -0.1197(3)
C50 C -0.1386(4) 0.67550(15) -0.1715(4)
H89 H -0.17720 0.66240 -0.14580
H90 H -0.09440 0.66170 -0.18190
H91 H -0.15970 0.68410 -0.22020
C51 C -0.0967(4) 0.79298(14) -0.1273(3)
C52 C -0.1136(4) 0.82007(16) -0.1831(4)
H92 H -0.14940 0.83550 -0.16040
H93 H -0.13600 0.81090 -0.23070
H94 H -0.06650 0.83160 -0.19490
C53 C 0.3390(3) 0.74163(16) 0.1666(3)
H95 H 0.39240 0.74860 0.16050
H96 H 0.31800 0.75460 0.20940
C54 C 0.3389(4) 0.70543(17) 0.1897(4)
H97 H 0.37630 0.70180 0.23160
H98 H 0.35190 0.69190 0.14520
H99 H 0.28830 0.69930 0.20720
C55 C 0.2777(4) 0.79520(14) 0.0742(3)
H100 H 0.32900 0.80490 0.06990
H101 H 0.24840 0.80090 0.02650
C56 C 0.2388(5) 0.81090(17) 0.1429(4)
H102 H 0.24070 0.83490 0.13810
H103 H 0.26500 0.80420 0.19080
H104 H 0.18570 0.80370 0.14370
C57 C 0.1944(3) 0.73316(15) 0.0839(3)
H105 H 0.17570 0.73550 0.13700
H106 H 0.15910 0.74530 0.04900
C58 C 0.1921(3) 0.69740(15) 0.0621(4)
H107 H 0.13940 0.68970 0.06110
H108 H 0.22180 0.68470 0.10010
H109 H 0.21370 0.69450 0.01090
C59 C 0.5312(4) 0.75819(17) -0.2257(3)
H110 H 0.55020 0.74490 -0.26900
H111 H 0.47750 0.75200 -0.21830
C60 C 0.5335(4) 0.79370(19) -0.2487(4)
H112 H 0.49910 0.79730 -0.29310
H113 H 0.58540 0.79960 -0.26250
H114 H 0.51760 0.80730 -0.20540
C61 C 0.6766(3) 0.76563(16) -0.1443(4)
H115 H 0.71220 0.75310 -0.11050
H116 H 0.69470 0.76380 -0.19780
C62 C 0.6791(4) 0.80165(16) -0.1201(4)
H117 H 0.73040 0.81030 -0.12720
H118 H 0.66590 0.80350 -0.06570
H119 H 0.64270 0.81420 -0.15190
C63 C 0.5933(4) 0.70374(14) -0.1365(3)
H120 H 0.62320 0.69770 -0.08960
H121 H 0.54200 0.69410 -0.13180
C64 C 0.6306(5) 0.68865(17) -0.2062(4)
H122 H 0.63100 0.66470 -0.20110
H123 H 0.68290 0.69670 -0.20930
H124 H 0.60200 0.69480 -0.25320
C65 C 0.3107(4) -0.07646(15) 0.1034(4)
H125 H 0.27240 -0.05890 0.09570
H126 H 0.36160 -0.06650 0.09810
C66 C 1.1250(4) 0.67512(16) 0.3655(4)
H127 H 1.07460 0.68560 0.37040
H128 H 1.16420 0.69230 0.37280
C67 C 0.3396(5) 0.09048(17) 0.0918(4)
H129 H 0.28980 0.08580 0.06650
H130 H 0.36900 0.06980 0.09370
C68 C 0.7743(5) 0.66006(16) 0.5626(4)
H131 H 0.80410 0.68060 0.56640
H132 H 0.72500 0.66530 0.53680
C69 C 0.3180(4) 0.42042(17) 0.1029(4)
H133 H 0.34800 0.44090 0.10210
H134 H 0.27190 0.42370 0.07000
C70 C 1.1146(4) 0.84330(16) 0.3818(4)
H135 H 1.16500 0.83260 0.38530
H136 H 1.07580 0.82660 0.39410
C71 C 0.3214(5) 0.90802(17) 0.5884(4)
H137 H 0.36180 0.92410 0.57730
H138 H 0.27190 0.91950 0.58470
C72 C 0.7528(4) 0.83162(17) 0.5736(4)
H139 H 0.70640 0.82800 0.54140
H140 H 0.78350 0.81130 0.57240
Cu2B Cu -0.16057(4) -0.00704(2) -0.07425(4)
N1B N -0.1076(3) -0.01038(12) 0.0304(2)
O1B O -0.0251(2) 0.04322(9) -0.0453(2)
O4B O -0.0383(2) -0.03291(10) -0.1206(2)
Cu3B* Cu 0.56941(4) -0.00173(2) -0.02707(4)
Cu5B* Cu -0.16181(4) 0.49273(2) -0.07158(4)
N2B* N -0.1073(3) 0.48930(11) 0.0320(2)
O11B* O -0.0270(2) 0.54268(9) -0.0461(2)
O14B* O -0.0399(2) 0.46684(10) -0.1204(2)
Cu6B* Cu 0.56898(4) 0.49686(2) -0.02749(4)
C7B* C 0.5325(4) -0.04477(13) 0.0962(3)
C9B* C 0.4524(4) -0.04481(13) -0.0898(3)
C23B* C 0.4696(4) 0.54402(14) -0.0986(3)
C25B* C 0.4501(4) 0.45472(14) -0.0873(3)
C43* C -0.2674(3) 0.75536(13) 0.1135(3)
O8B* O 0.5335(2) 0.03319(9) -0.0970(2)
O10B* O 0.5979(2) 0.03266(10) 0.0481(2)
O18B* O 0.5822(2) 0.46400(11) 0.0539(2)
O20B* O 0.5985(2) 0.53162(10) 0.0463(2)
O32* O 0.75247(19) 0.75476(9) 0.04522(18)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.65
H 0.23
Cl 0.99
Cu 1.49
N 0.68
O 0.68
P 1.05
|
1100515.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-06 04:20:29 +0200 (Sun, 06 Mar 2016) $
#$Revision: 177954 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100515.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100515
loop_
_publ_author_name
'Ackermann, H.'
'Geiseler, G.'
'Harms, K.'
'Leo, R.'
'Massa, W.'
'Weller, F.'
'Dehnicke, K.'
_publ_section_title
;
Triethylphosphanimin-Komplexe der Acetate von Kupfer(II) und Zink.
Kristallstrukturen von [Zn(O~2~C-CH~3~)~2~(HNPEt~3~)],
[Cu~5~(O~2~C-CH~3~)~10~(HNPEt~3~)~2~] und [Cu(O~2~C-CH~3~)~2~(HNPEt~3~)~2~]
;
_journal_coden_ASTM ZAACAB
_journal_issue 9
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 1500
_journal_page_last 1506
_journal_paper_doi
10.1002/(sici)1521-3749(199909)625:9<1500::aid-zaac1500>3.0.co;2-t
_journal_volume 625
_journal_year 1999
_chemical_formula_sum 'C16 H38 Cu N2 O4 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 96.451(7)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 6.9549(8)
_cell_length_b 12.1785(10)
_cell_length_c 13.8005(7)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_original_formula_sum 'C16 H38 Cu1 N2 O4 P2'
_cod_database_code 1100515
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,1/2+z
3 -x,-y,-z
4 -1/2-x,-1/2+y,-1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 Cu 0.00000 0.00000 0.00000
P1 P 0.28311(7) 0.07623(4) -0.15802(3)
O1 O -0.0117(2) -0.16170(12) 0.01425(11)
O2 O 0.0773(5) -0.23598(15) -0.11940(17)
N1 N 0.1805(3) -0.01186(14) -0.09555(14)
C1 C 0.0212(3) -0.24150(16) -0.03982(16)
C2 C -0.0182(5) -0.3542(2) 0.0000(2)
C3 C 0.1208(3) 0.1633(2) -0.23432(17)
C4 C -0.0132(5) 0.1024(3) -0.3096(3)
C5 C 0.4391(3) 0.16505(19) -0.08021(16)
C6 C 0.5352(6) 0.2578(4) -0.1301(3)
C7 C 0.4324(3) 0.0087(2) -0.23956(17)
C8 C 0.5883(4) -0.0639(3) -0.1887(2)
H1 H 0.174(4) -0.072(2) -0.117(2)
H2 H 0.028(5) -0.359(3) 0.070(3)
H3 H -0.134(6) -0.359(4) 0.005(3)
H4 H 0.028(6) -0.407(3) -0.034(3)
H5 H 0.053(4) 0.203(2) -0.193(2)
H6 H 0.193(4) 0.205(2) -0.267(2)
H7 H -0.108(5) 0.149(3) -0.337(3)
H8 H 0.062(7) 0.068(4) -0.357(3)
H9 H -0.075(6) 0.049(4) -0.280(3)
H10 H 0.365(4) 0.190(2) -0.034(2)
H11 H 0.529(4) 0.122(2) -0.045(2)
H12 H 0.608(5) 0.300(3) -0.084(3)
H13 H 0.457(6) 0.301(3) -0.156(3)
H14 H 0.607(8) 0.234(5) -0.169(4)
H15 H 0.351(4) -0.030(2) -0.286(2)
H16 H 0.482(4) 0.061(2) -0.277(2)
H17 H 0.663(4) -0.098(2) -0.231(2)
H18 H 0.667(5) -0.022(3) -0.149(3)
H19 H 0.537(5) -0.123(3) -0.155(2)
O1B O 0.0117(2) 0.16170(12) -0.01425(11)
C1B C -0.0212(3) 0.24150(16) 0.03982(16)
O2B O -0.0773(5) 0.23598(15) 0.11940(17)
C2B C 0.0182(5) 0.3542(2) 0.0000(2)
H2B H -0.028(5) 0.359(3) -0.070(3)
H3B H 0.134(6) 0.359(4) -0.005(3)
H4B H -0.028(6) 0.407(3) 0.034(3)
N1B N -0.1805(3) 0.01186(14) 0.09555(14)
P1B P -0.28311(7) -0.07623(4) 0.15802(3)
C3B C -0.1208(3) -0.1633(2) 0.23432(17)
C4B C 0.0132(5) -0.1024(3) 0.3096(3)
H7B H 0.108(5) -0.149(3) 0.337(3)
H8B H -0.062(7) -0.068(4) 0.357(3)
H9B H 0.075(6) -0.049(4) 0.280(3)
H5B H -0.053(4) -0.203(2) 0.193(2)
H6B H -0.193(4) -0.205(2) 0.267(2)
C5B C -0.4391(3) -0.16505(19) 0.08021(16)
C6B C -0.5352(6) -0.2578(4) 0.1301(3)
H12B H -0.608(5) -0.300(3) 0.084(3)
H13B H -0.457(6) -0.301(3) 0.156(3)
H14B H -0.607(8) -0.234(5) 0.169(4)
H10B H -0.365(4) -0.190(2) 0.034(2)
H11B H -0.529(4) -0.122(2) 0.045(2)
C7B C -0.4324(3) -0.0087(2) 0.23956(17)
C8B C -0.5883(4) 0.0639(3) 0.1887(2)
H17B H -0.663(4) 0.098(2) 0.231(2)
H18B H -0.667(5) 0.022(3) 0.149(3)
H19B H -0.537(5) 0.123(3) 0.155(2)
H15B H -0.351(4) 0.030(2) 0.286(2)
H16B H -0.482(4) -0.061(2) 0.277(2)
H1B H -0.174(4) 0.072(2) 0.117(2)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cu 1.52
N 0.68
O 0.68
P 1.05
|
1100516.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-09 16:52:18 +0200 (Wed, 09 Mar 2016) $
#$Revision: 178054 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100516.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100516
loop_
_publ_author_name
'Aurich, Hans G\"unter'
'Soeberdt, Michael'
'Harms, Klaus'
_publ_section_title
;
Formation of enantiopure \b-amino alcohols with a
3-oxa-2,7-diazabicyclo[3.3.0]octane framework
;
_journal_coden_ASTM TETRAB
_journal_issue 5
_journal_name_full Tetrahedron
_journal_page_first 1249
_journal_page_last 1270
_journal_paper_doi 10.1016/s0040-4020(98)01117-x
_journal_volume 55
_journal_year 1999
_chemical_formula_sum 'C25 H32 N2 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 6.376(1)
_cell_length_b 18.155(2)
_cell_length_c 19.422(1)
_cod_database_code 1100516
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
N1 N 0.1579(4) 0.51012(12) 0.91827(11)
N2 N 0.1498(4) 0.39525(13) 1.04386(12)
O1 O 0.2581(4) 0.58016(10) 0.93932(10)
O2 O 0.2806(3) 0.26086(11) 1.01117(11)
C1 C 0.3070(5) 0.45360(15) 0.94397(14)
C2 C 0.3075(5) 0.56697(16) 1.00961(14)
C3 C 0.4005(5) 0.48851(15) 1.00955(14)
C4 C 0.3292(5) 0.43937(16) 1.06962(15)
C5 C 0.1973(5) 0.38347(15) 0.97081(14)
C6 C 0.3486(5) 0.31679(15) 0.96525(15)
C7 C 0.3531(5) 0.28702(15) 0.89255(15)
C8 C 0.5245(6) 0.2985(2) 0.84986(19)
C9 C 0.5195(7) 0.2741(3) 0.7817(2)
C10 C 0.3464(8) 0.2383(2) 0.7566(2)
C11 C 0.1766(7) 0.22563(19) 0.79900(18)
C12 C 0.1799(6) 0.24953(16) 0.86642(17)
C13 C 0.4589(5) 0.62445(15) 1.03562(15)
C14 C 0.4253(6) 0.65833(18) 1.09860(16)
C15 C 0.5728(7) 0.70771(19) 1.1240(2)
C16 C 0.7491(7) 0.72433(19) 1.08768(19)
C17 C 0.7835(7) 0.69140(19) 1.02502(19)
C18 C 0.6384(6) 0.64159(17) 0.99898(17)
C19 C 0.1333(6) 0.51623(17) 0.84233(15)
C20 C -0.0327(8) 0.5752(2) 0.8297(2)
C21 C 0.3369(8) 0.5356(3) 0.8047(2)
C22 C 0.0508(8) 0.4429(2) 0.8161(2)
C23 C -0.0596(5) 0.42861(18) 1.05418(15)
C24 C -0.1033(5) 0.44449(19) 1.12805(17)
C25 C -0.1676(6) 0.5084(2) 1.1512(2)
H1 H 0.213(7) 0.284(2) 1.042(2)
H2 H 0.415(5) 0.4426(15) 0.9076(15)
H3 H 0.174(5) 0.5690(16) 1.0363(14)
H4 H 0.557(5) 0.4921(15) 1.0049(14)
H5 H 0.451(5) 0.4029(17) 1.0865(16)
H6 H 0.284(5) 0.4666(16) 1.1075(15)
H7 H 0.061(5) 0.3727(16) 0.9440(15)
H8 H 0.501(7) 0.3311(19) 0.9793(18)
H9 H 0.639(5) 0.3210(16) 0.8680(14)
H10 H 0.640(8) 0.290(3) 0.753(2)
H11 H 0.360(7) 0.222(2) 0.708(2)
H12 H 0.048(6) 0.1980(19) 0.7815(17)
H13 H 0.058(6) 0.2432(19) 0.8958(18)
H14 H 0.294(7) 0.6471(19) 1.1231(17)
H15 H 0.551(7) 0.729(2) 1.166(2)
H16 H 0.838(6) 0.757(2) 1.1079(19)
H17 H 0.900(7) 0.700(2) 0.9965(19)
H18 H 0.674(6) 0.6172(19) 0.9542(18)
H19 H -0.167(10) 0.564(3) 0.861(3)
H20 H 0.025(7) 0.624(2) 0.847(2)
H21 H -0.048(7) 0.579(2) 0.780(2)
H22 H 0.319(9) 0.539(3) 0.753(3)
H23 H 0.385(10) 0.584(3) 0.823(3)
H24 H 0.463(9) 0.500(3) 0.811(3)
H25 H -0.081(7) 0.430(2) 0.842(2)
H26 H 0.002(6) 0.448(2) 0.7719(19)
H27 H 0.149(7) 0.400(2) 0.8237(18)
H28 H -0.166(6) 0.3915(18) 1.0385(16)
H29 H -0.088(5) 0.4740(16) 1.0246(14)
H30 H -0.068(6) 0.4042(19) 1.1591(19)
H31 H -0.194(6) 0.5173(19) 1.2021(19)
H32 H -0.182(12) 0.548(4) 1.115(4)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
|
1100517.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-09 16:52:18 +0200 (Wed, 09 Mar 2016) $
#$Revision: 178054 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100517.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100517
loop_
_publ_author_name
'Aurich, Hans G\"unter'
'Soeberdt, Michael'
'Harms, Klaus'
_publ_section_title
;
Formation of enantiopure \b-amino alcohols with a
3-oxa-2,7-diazabicyclo[3.3.0]octane framework
;
_journal_coden_ASTM TETRAB
_journal_issue 5
_journal_name_full Tetrahedron
_journal_page_first 1249
_journal_page_last 1270
_journal_paper_doi 10.1016/s0040-4020(98)01117-x
_journal_volume 55
_journal_year 1999
_chemical_formula_sum 'C22 H26 N2 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 7.515(1)
_cell_length_b 13.748(1)
_cell_length_c 18.678(1)
_cod_database_code 1100517
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 1.3289(3) 0.27095(14) 0.36555(10)
N1 N 1.3193(2) 0.25811(12) 0.28712(8)
O1 O 1.3709(2) 0.35260(11) 0.25979(8)
C2 C 1.5104(4) 0.38783(19) 0.30495(13)
C3 C 1.4592(3) 0.35585(16) 0.38033(11)
C4 C 1.3457(3) 0.42861(15) 0.42196(12)
N2 N 1.2041(2) 0.36978(12) 0.45484(9)
C5 C 1.1498(3) 0.30124(13) 0.39759(10)
C6 C 1.0420(3) 0.21538(14) 0.42643(10)
O2 O 0.8652(2) 0.24793(11) 0.43974(8)
C7 C 1.0414(3) 0.12779(14) 0.37714(10)
C8 C 0.9450(3) 0.12880(18) 0.31350(12)
C9 C 0.9359(4) 0.0463(2) 0.27100(13)
C10 C 1.0259(4) -0.0371(2) 0.29000(15)
C11 C 1.1260(4) -0.03839(18) 0.35206(14)
C12 C 1.1317(3) 0.04355(15) 0.39523(12)
C13 C 1.4496(3) 0.18493(16) 0.26326(11)
C14 C 1.4647(3) 0.18033(15) 0.18280(11)
C15 C 1.6247(4) 0.20294(15) 0.15021(12)
C16 C 1.6430(4) 0.19598(17) 0.07601(13)
C17 C 1.5023(4) 0.16707(17) 0.03521(13)
C18 C 1.3426(4) 0.1458(2) 0.06674(14)
C19 C 1.3237(4) 0.15220(19) 0.14120(13)
C20 C 1.0613(3) 0.43034(17) 0.48493(12)
C21 C 1.1160(3) 0.47667(16) 0.55370(12)
C22 C 1.1001(4) 0.56851(19) 0.57040(15)
H1 H 1.37180 0.21120 0.38840
H2 H 1.51880 0.45810 0.30220
H3 H 1.62390 0.35990 0.29110
H4 H 1.56300 0.33460 0.40800
H5 H 1.41590 0.46120 0.45830
H6 H 1.29570 0.47720 0.39010
H7 H 1.07980 0.33600 0.36140
H8 H 1.09430 0.19550 0.47220
H9 H 0.814(4) 0.207(2) 0.4672(15)
H10 H 0.88640 0.18520 0.29940
H11 H 0.86840 0.04720 0.22930
H12 H 1.01930 -0.09220 0.26120
H13 H 1.18930 -0.09390 0.36480
H14 H 1.19760 0.04190 0.43730
H15 H 1.41440 0.12160 0.28120
H16 H 1.56510 0.20040 0.28340
H17 H 1.72080 0.22290 0.17790
H18 H 1.75110 0.21100 0.05450
H19 H 1.51480 0.16180 -0.01420
H20 H 1.24640 0.12700 0.03870
H21 H 1.21520 0.13730 0.16240
H22 H 0.95680 0.39040 0.49310
H23 H 1.02980 0.48060 0.45080
H24 H 1.16640 0.43620 0.58810
H25 H 1.05050 0.61190 0.53780
H26 H 1.13840 0.59050 0.61490
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
|
1100518.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-09 16:52:18 +0200 (Wed, 09 Mar 2016) $
#$Revision: 178054 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100518.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100518
loop_
_publ_author_name
'Aurich, Hans G\"unter'
'Soeberdt, Michael'
'Harms, Klaus'
_publ_section_title
;
Formation of enantiopure \b-amino alcohols with a
3-oxa-2,7-diazabicyclo[3.3.0]octane framework
;
_journal_coden_ASTM TETRAB
_journal_issue 5
_journal_name_full Tetrahedron
_journal_page_first 1249
_journal_page_last 1270
_journal_paper_doi 10.1016/s0040-4020(98)01117-x
_journal_volume 55
_journal_year 1999
_chemical_formula_sum 'C26 H28 N2 O2'
_space_group_IT_number 5
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall 'I 2y'
_symmetry_space_group_name_H-M 'I 1 2 1'
_cell_angle_alpha 90
_cell_angle_beta 102.53(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 19.522(2)
_cell_length_b 5.321(1)
_cell_length_c 21.728(1)
_cod_original_sg_symbol_H-M 'I 2'
_cod_database_code 1100518
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 1/2+x,1/2+y,1/2+z
4 1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.6893(2) 0.9291(9) 0.5464(2)
N1 N 0.7345(2) 0.7566(7) 0.5204(2)
O1 O 0.6878(2) 0.5447(6) 0.4981(2)
C2 C 0.6201(3) 0.6486(10) 0.4718(2)
C3 C 0.6121(2) 0.8679(10) 0.5142(2)
C4 C 0.5795(2) 0.7971(11) 0.5680(2)
N2 N 0.6195(2) 0.9356(8) 0.6222(2)
C5 C 0.6929(2) 0.8944(9) 0.6175(2)
C6 C 0.7459(2) 1.0763(9) 0.6570(2)
O2 O 0.7466(2) 1.0380(7) 0.72272(14)
C7 C 0.8182(2) 1.0461(9) 0.6448(2)
C8 C 0.8461(3) 1.2136(10) 0.6082(2)
C9 C 0.9118(3) 1.1758(13) 0.5972(3)
C10 C 0.9514(3) 0.9697(14) 0.6213(3)
C11 C 0.9252(3) 0.8057(12) 0.6584(3)
C12 C 0.8596(2) 0.8396(10) 0.6695(2)
C13 C 0.7563(3) 0.8681(11) 0.4656(2)
C14 C 0.7964(3) 0.6884(12) 0.4346(2)
C15 C 0.7663(4) 0.5712(17) 0.3788(3)
C16 C 0.8033(5) 0.3985(20) 0.3509(4)
C17 C 0.8721(6) 0.3457(25) 0.3785(4)
C18 C 0.9016(5) 0.4588(29) 0.4328(4)
C19 C 0.8645(4) 0.6289(21) 0.4609(3)
C20 C 0.6018(2) 0.8503(12) 0.6798(2)
C21 C 0.5273(2) 0.9132(10) 0.6838(2)
C22 C 0.4927(3) 0.7618(12) 0.7188(2)
C23 C 0.4257(3) 0.8151(14) 0.7247(3)
C24 C 0.39169(3) 1.0249(15) 0.6976(3)
C25 C 0.4249(3) 1.1750(13) 0.6630(3)
C26 C 0.4921(3) 1.1243(10) 0.6556(3)
H1 H 0.7002(2) 1.1036(9) 0.5377(2)
H2 H 0.5835(3) 0.5248(10) 0.4715(2)
H3 H 0.6176(3) 0.7054(10) 0.4289(2)
H4 H 0.5884(2) 1.0112(10) 0.4904(2)
H5 H 0.5304(2) 0.8450(11) 0.5594(2)
H6 H 0.5831(2) 0.6175(11) 0.5755(2)
H7 H 0.7065(2) 0.7211(9) 0.6296(2)
H8 H 0.7301(2) 1.2484(9) 0.6458(2)
H9 H 0.7212(2) 1.0332(7) 0.75944(14)
H10 H 0.8201(3) 1.3529(10) 0.5910(2)
H11 H 0.9300(3) 1.2917(13) 0.5730(3)
H12 H 0.9953(3) 0.9431(14) 0.6123(3)
H13 H 0.9522(3) 0.6696(12) 0.6764(3)
H14 H 0.8421(2) 0.7228(10) 0.6939(2)
H15 H 0.7852(3) 1.0147(11) 0.4792(2)
H16 H 0.7150(3) 0.9232(11) 0.4352(2)
H17 H 0.7202(4) 0.6087(17) 0.3593(3)
H18 H 0.7816(5) 0.3187(20) 0.3137(4)
H19 H 0.8977(6) 0.2330(25) 0.3597(4)
H20 H 0.9479(5) 0.4223(29) 0.4519(4)
H21 H 0.8864(4) 0.7048(21) 0.4986(3)
H22 H 0.6338(2) 0.9261(12) 0.7153(2)
H23 H 0.6081(2) 0.6696(12) 0.6830(2)
H24 H 0.5153(3) 0.6205(12) 0.7388(2)
H25 H 0.4032(3) 0.7070(14) 0.7475(3)
H26 H 0.3467(3) 1.0637(15) 0.7027(3)
H27 H 0.4018(3) 1.3165(13) 0.6436(3)
H28 H 0.5137(3) 1.2314(10) 0.6318(3)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
|
1100519.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-07 04:33:56 +0200 (Mon, 07 Mar 2016) $
#$Revision: 177982 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100519.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100519
loop_
_publ_author_name
'Karl, Marc'
'Harms, Klaus'
'Seybert, Gerd'
'Massa, Werner'
'Fau, Stefan'
'Frenking, Gernot'
'Dehnicke, Kurt'
_publ_section_title
;
Die Deprotonierung silylierter Amido-Komplexe von Seltenerdelementen
;
_journal_coden_ASTM ZAACAB
_journal_issue 12
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 2055
_journal_page_last 2063
_journal_paper_doi
10.1002/(sici)1521-3749(199912)625:12<2055::aid-zaac2055>3.0.co;2-y
_journal_volume 625
_journal_year 1999
_chemical_formula_sum 'C30 H77 N3 Na O3 Sc Si6'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90
_cell_angle_beta 113.455(8)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 29.414(2)
_cell_length_b 12.0546(7)
_cell_length_c 29.524(3)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_original_formula_sum 'C30 H77 N3 Na1 O3 Sc1 Si6'
_cod_database_code 1100519
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
Sc1 Sc 0.17698(3) 0.18569(7) 0.08624(3)
N1 N 0.22973(13) 0.3137(3) 0.11150(13)
Si1 Si 0.23129(5) 0.42318(13) 0.07562(6)
C1 C 0.2897(3) 0.5071(6) 0.1012(3)
H1 H 0.31830 0.45830 0.10800
H2 H 0.29230 0.54310 0.13190
H3 H 0.28900 0.56380 0.07720
Na1 Na 0.04308(7) 0.32015(19) 0.13105(7)
N2 N 0.20398(13) 0.0208(3) 0.09997(13)
Si2 Si 0.25886(6) 0.31874(14) 0.17453(5)
C2 C 0.2279(3) 0.3748(6) 0.0147(2)
H4 H 0.19790 0.33010 -0.00140
H5 H 0.25720 0.32960 0.01940
H6 H 0.22690 0.43900 -0.00600
N3 N 0.11807(13) 0.2011(3) 0.01804(13)
Si3 Si 0.16947(5) -0.08359(12) 0.11000(5)
C3 C 0.1792(3) 0.5205(6) 0.0648(3)
H7 H 0.14780 0.47990 0.05110
H8 H 0.17950 0.57830 0.04160
H9 H 0.18280 0.55480 0.09620
Si4 Si 0.25897(5) -0.01294(14) 0.09600(6)
C4 C 0.2446(3) 0.4471(6) 0.2016(2)
H10 H 0.27500 0.47460 0.22810
H11 H 0.21990 0.43040 0.21510
H12 H 0.23160 0.50390 0.17590
C5 C 0.3276(2) 0.3067(7) 0.1969(3)
H13 H 0.34340 0.35770 0.22460
H14 H 0.33780 0.32560 0.17000
H15 H 0.33770 0.23040 0.20780
Si5 Si 0.10563(6) 0.17072(13) -0.04224(5)
C6 C 0.2385(2) 0.2003(5) 0.20287(19)
H16 H 0.25660 0.20230 0.23880
H17 H 0.24530 0.13020 0.19000
H18 H 0.20290 0.20640 0.19460
Si6 Si 0.07596(5) 0.24175(12) 0.04214(5)
C7 C 0.1266(2) -0.1488(5) 0.0512(2)
H19 H 0.14580 -0.17700 0.03300
H20 H 0.10280 -0.09350 0.03100
H21 H 0.10890 -0.21030 0.05860
C8 C 0.2069(2) -0.1976(5) 0.1505(2)
H22 H 0.22850 -0.23010 0.13590
H23 H 0.18470 -0.25480 0.15360
H24 H 0.22720 -0.16770 0.18320
C9 C 0.1306(3) -0.0316(5) 0.1430(3)
H25 H 0.15210 0.00310 0.17420
H26 H 0.11280 -0.09390 0.14960
H27 H 0.10680 0.02310 0.12230
C10 C 0.2534(2) -0.1388(5) 0.0556(3)
H28 H 0.22670 -0.12680 0.02310
H29 H 0.24590 -0.20440 0.07100
H30 H 0.28480 -0.15030 0.05200
C11 C 0.3102(2) -0.0400(6) 0.1577(3)
H31 H 0.31390 0.02410 0.17930
H32 H 0.34120 -0.05220 0.15360
H33 H 0.30230 -0.10600 0.17250
C12 C 0.2820(2) 0.1017(5) 0.0683(3)
H34 H 0.28590 0.16930 0.08790
H35 H 0.25820 0.11510 0.03440
H36 H 0.31410 0.08080 0.06800
C13 C 0.1566(2) 0.0833(6) -0.0464(2)
H37 H 0.16030 0.01560 -0.02690
H38 H 0.18780 0.12520 -0.03360
H39 H 0.14840 0.06360 -0.08100
C14 C 0.0996(3) 0.2969(6) -0.0810(2)
H40 H 0.12980 0.34160 -0.06650
H41 H 0.07110 0.34080 -0.08220
H42 H 0.09480 0.27440 -0.11450
C15 C 0.0460(2) 0.0945(6) -0.0745(2)
H43 H 0.04620 0.02630 -0.05640
H44 H 0.04230 0.07570 -0.10810
H45 H 0.01830 0.14160 -0.07600
C16 C 0.0440(2) 0.3743(5) 0.0142(2)
H46 H 0.04540 0.38500 -0.01810
H47 H 0.06060 0.43650 0.03590
H48 H 0.00930 0.37090 0.01020
C17 C 0.0250(2) 0.1377(6) 0.0314(2)
H49 H 0.02200 0.08980 0.00350
H50 H -0.00640 0.17680 0.02400
H51 H 0.03280 0.09240 0.06110
C18 C 0.11546(19) 0.2484(5) 0.1077(2)
H52 H 0.127(2) 0.311(5) 0.121(2)
H53 H 0.110(2) 0.200(6) 0.129(2)
O1 O -0.04075(14) 0.3036(3) 0.09945(15)
C19 C -0.0761(3) 0.3781(7) 0.0666(3)
H54 H -0.07990 0.36430 0.03220
H55 H -0.06520 0.45570 0.07530
C20 C -0.1223(3) 0.3592(10) 0.0712(3)
H56 H -0.15020 0.36250 0.03840
H57 H -0.12770 0.41650 0.09260
C21 C -0.1197(3) 0.2502(8) 0.0928(3)
H58 H -0.14300 0.19860 0.06860
H59 H -0.12800 0.25430 0.12220
C22 C -0.0687(3) 0.2131(6) 0.1068(4)
H60 H -0.05440 0.18990 0.14190
H61 H -0.06770 0.14890 0.08630
O2 O 0.06219(16) 0.2327(4) 0.20449(15)
C23 C 0.0511(3) 0.1268(8) 0.2167(4)
H62 H 0.04060 0.07800 0.18740
H63 H 0.02360 0.13150 0.22800
C24 C 0.0952(3) 0.0810(8) 0.2561(3)
H64 H 0.10680 0.01430 0.24430
H65 H 0.08780 0.06030 0.28490
C25 C 0.1329(3) 0.1690(8) 0.2694(3)
H66 H 0.15850 0.15200 0.25660
H67 H 0.14910 0.17790 0.30570
C26 C 0.1050(3) 0.2708(8) 0.2459(3)
H68 H 0.09500 0.31230 0.26940
H69 H 0.12560 0.31990 0.23480
O3 O 0.05887(19) 0.4970(4) 0.1552(2)
C27 C 0.0846(4) 0.5778(8) 0.1404(4)
H70 H 0.11880 0.55290 0.14730
H71 H 0.06750 0.59340 0.10470
C28 C 0.0851(7) 0.6706(11) 0.1678(6)
H72 H 0.07090 0.73400 0.14530
H73 H 0.11970 0.68930 0.18940
C29 C 0.0579(4) 0.6543(10) 0.1971(4)
H74 H 0.07870 0.66740 0.23240
H75 H 0.02880 0.70440 0.18670
C30 C 0.0436(5) 0.5476(8) 0.1890(5)
H76 H 0.00700 0.54370 0.17650
H77 H 0.05750 0.50660 0.22060
Sc2 Sc 0.58364(3) 0.18721(8) 0.18020(3)
Na2 Na 0.62726(8) 0.3270(2) 0.04742(8)
N4 N 0.60913(13) 0.3168(3) 0.23191(13)
N5 N 0.59871(14) 0.0228(3) 0.20738(14)
N6 N 0.51487(13) 0.2008(3) 0.12170(14)
Si7 Si 0.57231(5) 0.42379(13) 0.23502(6)
C31 C 0.5985(3) 0.5100(6) 0.2927(2)
H78 H 0.60670 0.46200 0.32160
H79 H 0.57400 0.56530 0.29240
H80 H 0.62860 0.54780 0.29410
C32 C 0.5594(3) 0.5222(6) 0.1833(3)
H81 H 0.54530 0.48200 0.15190
H82 H 0.59030 0.55840 0.18630
H83 H 0.53580 0.57850 0.18440
C33 C 0.5116(5) 0.369(2) 0.234(1)
H84 H 0.49580 0.32190 0.20500
H85 H 0.48970 0.43160 0.23260
H86 H 0.51790 0.32590 0.26400
C34? C 0.512(3) 0.396(5) 0.224(2)
H87? H 0.49070 0.43870 0.19550
H88? H 0.50590 0.41600 0.25310
H89? H 0.50610 0.31650 0.21730
Si8 Si 0.67226(5) 0.32399(14) 0.26042(6)
C35 C 0.7017(2) 0.2062(5) 0.2402(2)
H90 H 0.73780 0.21040 0.25770
H91 H 0.69280 0.21130 0.20450
H92 H 0.68990 0.13550 0.24780
C36 C 0.6959(2) 0.3113(7) 0.3288(2)
H93 H 0.72330 0.36340 0.34410
H94 H 0.70760 0.23540 0.33860
H95 H 0.66920 0.32840 0.33950
C37 C 0.6984(2) 0.4529(6) 0.2461(3)
H96 H 0.72510 0.48060 0.27620
H97 H 0.67230 0.50920 0.23340
H98 H 0.71160 0.43710 0.22110
Si9 Si 0.60930(6) -0.08191(13) 0.17330(6)
C38 C 0.6424(3) -0.0311(6) 0.1345(3)
H99 H 0.62330 0.02910 0.11300
H100 H 0.64580 -0.09220 0.11420
H101 H 0.67530 -0.00370 0.15600
C39 C 0.6499(3) -0.1960(6) 0.2114(3)
H102 H 0.63480 -0.22850 0.23250
H103 H 0.68250 -0.16590 0.23200
H104 H 0.65350 -0.25340 0.18950
C40 C 0.5514(3) -0.1466(6) 0.1305(2)
H105 H 0.52920 -0.08920 0.10980
H106 H 0.53530 -0.18470 0.14940
H107 H 0.55890 -0.20020 0.10950
Si10 Si 0.59602(6) -0.00942(14) 0.26246(6)
C41 C 0.6586(3) -0.0370(7) 0.3128(2)
H108 H 0.68050 0.02620 0.31560
H109 H 0.67280 -0.10410 0.30490
H110 H 0.65520 -0.04740 0.34420
C42 C 0.5547(3) -0.1329(5) 0.2588(3)
H111 H 0.52190 -0.12050 0.23250
H112 H 0.55150 -0.14180 0.29040
H113 H 0.56930 -0.20000 0.25150
C43 C 0.5693(3) 0.1066(5) 0.2852(2)
H114 H 0.58900 0.17380 0.28810
H115 H 0.56970 0.08740 0.31760
H116 H 0.53510 0.11990 0.26200
Si11 Si 0.45457(5) 0.16927(14) 0.10939(6)
C44 C 0.4496(2) 0.0847(6) 0.1594(2)
H117 H 0.46480 0.12470 0.19080
H118 H 0.46690 0.01400 0.16170
H119 H 0.41460 0.07050 0.15220
C45 C 0.4241(2) 0.0878(7) 0.0511(3)
H120 H 0.44330 0.02030 0.05280
H121 H 0.42270 0.13290 0.02290
H122 H 0.39040 0.06770 0.04700
C46 C 0.4145(2) 0.2956(6) 0.1006(3)
H123 H 0.42810 0.34250 0.13010
H124 H 0.38080 0.27280 0.09520
H125 H 0.41380 0.33750 0.07190
Si12 Si 0.53931(5) 0.24081(13) 0.07929(5)
C47 C 0.5114(2) 0.3741(6) 0.0475(2)
H126 H 0.47870 0.38430 0.04840
H127 H 0.50790 0.37140 0.01310
H128 H 0.53300 0.43620 0.06450
C48 C 0.5301(3) 0.1348(6) 0.0298(2)
H129 H 0.50290 0.08500 0.02740
H130 H 0.56060 0.09170 0.03800
H131 H 0.52200 0.17240 -0.00190
C49 C 0.6052(2) 0.2506(5) 0.11856(19)
H132 H 0.6124(18) 0.322(5) 0.1307(19)
H133 H 0.6275(18) 0.204(4) 0.1149(17)
O4 O 0.6519(2) 0.5044(5) 0.0602(3)
O5 O 0.69756(17) 0.2287(5) 0.06194(19)
C50 C 0.7425(3) 0.2567(10) 0.0996(5)
H134 H 0.73740 0.31210 0.12190
H135 H 0.76540 0.28810 0.08580
C51 C 0.7626(5) 0.1531(16) 0.1263(6)
H136 H 0.79900 0.15750 0.14390
H137 H 0.74780 0.13690 0.15050
C52 C 0.7491(7) 0.0720(16) 0.0892(7)
H138 H 0.74610 -0.00190 0.10240
H139 H 0.77360 0.06770 0.07400
C53 C 0.6993(5) 0.1126(10) 0.0522(4)
H140 H 0.69640 0.10060 0.01800
H141 H 0.67190 0.07270 0.05670
O6 O 0.59751(16) 0.3161(4) -0.03587(15)
C54 C 0.5643(6) 0.3823(13) -0.0734(5)
H142 H 0.56570 0.45960 -0.06160
H143 H 0.53010 0.35440 -0.08270
C55? C 0.6295(9) 0.363(3) -0.0548(8)
H144? H 0.66420 0.33860 -0.03640
H145? H 0.62770 0.44460 -0.05580
C56 C 0.5770(9) 0.3793(17) -0.1152(8)
H146 H 0.60350 0.43320 -0.11190
H147 H 0.54780 0.39420 -0.14620
C57? C 0.606(2) 0.310(9) -0.107(2)
H148? H 0.61140 0.35880 -0.13170
H149? H 0.62120 0.23700 -0.10770
C58 C 0.5951(14) 0.259(2) -0.1131(10)
H150 H 0.56870 0.21120 -0.13630
H151 H 0.62440 0.25530 -0.12170
C59? C 0.5657(11) 0.300(6) -0.1168(12)
H152? H 0.55430 0.22920 -0.13440
H153? H 0.54750 0.36100 -0.13930
C60 C 0.6072(7) 0.2265(12) -0.0652(5)
H154 H 0.64270 0.20590 -0.05000
H155 H 0.58750 0.16020 -0.06470
C61? C 0.5539(8) 0.302(3) -0.0719(9)
H156? H 0.53140 0.36450 -0.07340
H157? H 0.53850 0.23180 -0.06820
C62? C 0.6749(13) 0.556(3) 0.0333(9)
H158? H 0.65090 0.59330 0.00360
H159? H 0.69520 0.50290 0.02340
C63 C 0.6971(16) 0.551(3) 0.058(2)
H160 H 0.70340 0.52080 0.02980
H161 H 0.72650 0.53830 0.08900
C64? C 0.7084(17) 0.642(5) 0.074(2)
H162? H 0.74390 0.62080 0.08710
H163? H 0.70460 0.71820 0.06040
C65 C 0.6836(13) 0.672(2) 0.0508(11)
H164 H 0.71340 0.71910 0.06530
H165 H 0.66630 0.68980 0.01530
C66? C 0.6883(19) 0.632(6) 0.1112(14)
H166? H 0.71400 0.60310 0.14210
H167? H 0.67820 0.70660 0.11820
C67 C 0.6531(19) 0.686(2) 0.0746(18)
H168 H 0.67200 0.71820 0.10760
H169 H 0.62630 0.73780 0.05580
C68? C 0.647(2) 0.560(4) 0.0945(16)
H170? H 0.64690 0.51110 0.12150
H171? H 0.61530 0.60280 0.08170
C69 C 0.6342(10) 0.593(3) 0.0797(14)
H172 H 0.59770 0.59700 0.06260
H173 H 0.64260 0.57940 0.11510
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
Na 1.21
O 0.68
Sc 1.30
Si 1.11
|
1100520.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-07 04:33:56 +0200 (Mon, 07 Mar 2016) $
#$Revision: 177982 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100520.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100520
loop_
_publ_author_name
'Karl, Marc'
'Harms, Klaus'
'Seybert, Gerd'
'Massa, Werner'
'Fau, Stefan'
'Frenking, Gernot'
'Dehnicke, Kurt'
_publ_section_title
;
Die Deprotonierung silylierter Amido-Komplexe von Seltenerdelementen
;
_journal_coden_ASTM ZAACAB
_journal_issue 12
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 2055
_journal_page_last 2063
_journal_paper_doi
10.1002/(sici)1521-3749(199912)625:12<2055::aid-zaac2055>3.0.co;2-y
_journal_volume 625
_journal_year 1999
_chemical_formula_sum 'C30 H77 N3 Na O3 Si6 Yb'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90
_cell_angle_beta 113.372(4)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 29.4389(12)
_cell_length_b 12.1954(7)
_cell_length_c 29.4429(13)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_original_formula_sum 'C30 H77 N3 Na1 O3 Si6 Yb1'
_cod_database_code 1100520
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
Yb1 Yb 0.17855(1) 0.18211(5) 0.08690(1)
N1 N 0.2320(2) 0.3189(6) 0.1135(3)
Si1 Si 0.23388(10) 0.4254(2) 0.07717(10)
C1 C 0.2915(5) 0.5061(11) 0.0997(6)
H1 H 0.2900(15) 0.5609(50) 0.0748(16)
H2 H 0.3197(6) 0.4572(15) 0.1057(32)
H3 H 0.2955(18) 0.5432(61) 0.1305(19)
Na1 Na 0.04003(12) 0.3213(3) 0.12920(13)
O1 O -0.0439(2) 0.3087(6) 0.0977(3)
N2 N 0.2062(2) 0.0084(6) 0.1007(3)
Si2 Si 0.26079(11) 0.3214(3) 0.17653(12)
C2 C 0.2267(6) 0.3770(9) 0.0151(5)
H4 H 0.2291(29) 0.4395(12) -0.0048(11)
H5 H 0.1943(13) 0.3418(58) -0.0013(12)
H6 H 0.2529(18) 0.3241(48) 0.0184(5)
O2 O 0.0593(5) 0.2321(7) 0.2021(5)
N3 N 0.1150(3) 0.1980(6) 0.0155(3)
Si3 Si 0.17064(9) -0.0914(2) 0.11085(10)
C3 C 0.1835(5) 0.5234(10) 0.0686(5)
H7 H 0.1857(16) 0.5848(31) 0.0481(23)
H8 H 0.1865(17) 0.5511(46) 0.1010(5)
H9 H 0.1516(5) 0.4866(19) 0.0523(25)
O3 O 0.0578(4) 0.4949(6) 0.1553(4)
Si4 Si 0.26036(10) -0.0219(2) 0.09623(11)
C4 C 0.2462(5) 0.4465(9) 0.2041(4)
H10 H 0.2654(24) 0.4462(36) 0.2399(6)
H11 H 0.2108(8) 0.4477(36) 0.1972(27)
H12 H 0.2547(30) 0.5117(9) 0.1896(24)
C5 C 0.3301(4) 0.3121(13) 0.2007(5)
H13 H 0.3446(4) 0.3366(68) 0.2353(11)
H14 H 0.3422(5) 0.3589(57) 0.1808(21)
H15 H 0.3399(4) 0.2360(18) 0.1988(30)
Si5 Si 0.10359(9) 0.1668(2) -0.04416(9)
C6 C 0.2374(5) 0.2021(10) 0.2009(4)
H16 H 0.2175(5) 0.2206(10) 0.2202(4)
H17 H 0.2618(5) 0.1431(10) 0.2164(4)
Si6 Si 0.0739(2) 0.2420(2) 0.0399(2)
C7 C 0.1283(4) -0.1574(9) 0.0528(4)
H18 H 0.1134(22) -0.2225(36) 0.0608(4)
H19 H 0.1470(7) -0.1791(57) 0.0331(14)
H20 H 0.1023(17) -0.1056(22) 0.0338(13)
C8 C 0.2075(4) -0.2023(7) 0.1523(4)
H21 H 0.1851(4) -0.2573(26) 0.1564(19)
H22 H 0.2282(18) -0.1713(10) 0.1846(8)
H23 H 0.2286(18) -0.2368(36) 0.1377(12)
C9 C 0.1314(4) -0.0340(8) 0.1425(4)
H24 H 0.1221(22) -0.0932(13) 0.1596(22)
H25 H 0.1015(13) -0.0008(50) 0.1178(5)
H26 H 0.1502(9) 0.0218(41) 0.1665(18)
Si7 Si 0.6749(1) 0.3258(3) 0.26244(11)
C10 C 0.2569(4) -0.1449(7) 0.0565(4)
H27 H 0.2889(8) -0.1557(30) 0.0542(19)
H28 H 0.2312(16) -0.1330(22) 0.0233(7)
H29 H 0.2487(22) -0.2100(11) 0.0713(12)
C11 C 0.3117(4) -0.0492(11) 0.1574(5)
H30 H 0.3434(5) -0.0482(72) 0.1537(8)
H31 H 0.3069(18) -0.1213(31) 0.1696(15)
H32 H 0.3118(20) 0.0075(40) 0.181(1)
C12 C 0.2822(4) 0.0929(9) 0.0683(5)
H33 H 0.3142(14) 0.0736(26) 0.0674(26)
H34 H 0.2859(26) 0.1593(18) 0.0881(15)
H35 H 0.2580(14) 0.1062(40) 0.0345(10)
C13 C 0.1549(4) 0.0773(10) -0.0466(4)
H36 H 0.1861(6) 0.1185(20) -0.0342(23)
H37 H 0.1470(12) 0.0547(46) -0.0808(5)
H38 H 0.1584(17) 0.0122(28) -0.0259(20)
C14 C 0.0982(5) 0.2890(11) -0.0836(5)
H39 H 0.0699(18) 0.3335(37) -0.0852(25)
H40 H 0.0934(31) 0.2653(11) -0.1170(9)
H41 H 0.1286(13) 0.3327(36) -0.0694(17)
C15 C 0.0441(4) 0.0927(9) -0.0772(4)
H42 H 0.0165(4) 0.1390(21) -0.0784(20)
H43 H 0.0441(10) 0.0244(25) -0.0597(13)
H44 H 0.0405(11) 0.0757(45) -0.1110(8)
C16 C 0.0436(4) 0.3704(10) 0.0123(4)
H45 H 0.0316(23) 0.3656(22) -0.0238(4)
H46 H 0.0673(8) 0.4309(12) 0.0243(20)
H47 H 0.0156(16) 0.3835(30) 0.0217(22)
C17 C 0.0216(4) 0.1407(10) 0.0300(5)
H48 H 0.0055(17) 0.1221(44) -0.0052(6)
H49 H -0.0027(13) 0.1738(23) 0.0409(24)
H50 H 0.0350(5) 0.0740(24) 0.0492(20)
C18 C 0.1126(6) 0.2535(7) 0.1058(6)
H51 H 0.1198(29) 0.3169(35) 0.1153(29)
H52 H 0.1119(29) 0.2066(50) 0.1252(27)
C19 C -0.0780(5) 0.3839(12) 0.0671(6)
H53 H -0.0809(5) 0.3759(12) 0.0326(6)
H54 H -0.0672(5) 0.4598(12) 0.0782(6)
C20 C -0.1256(5) 0.3608(18) 0.0701(5)
H55 H -0.1322(5) 0.4146(18) 0.0920(5)
H56 H -0.1528(5) 0.3644(18) 0.0369(5)
C21 C -0.1216(7) 0.2545(10) 0.0897(8)
H57 H -0.1461(7) 0.2055(10) 0.0655(8)
H58 H -0.1282(7) 0.2559(10) 0.1202(8)
C22 C -0.0724(5) 0.2151(11) 0.1008(6)
H59 H -0.0728(5) 0.1582(11) 0.0767(6)
H60 H -0.0582(5) 0.1830(11) 0.1345(6)
C23 C 0.0480(5) 0.1268(12) 0.2145(5)
H61 H 0.0366(5) 0.0791(12) 0.1849(5)
H62 H 0.0212(5) 0.1318(12) 0.2266(5)
C24 C 0.0919(5) 0.0804(11) 0.2526(5)
H63 H 0.1025(5) 0.0138(11) 0.2402(5)
H64 H 0.0855(5) 0.0606(11) 0.2821(5)
C25 C 0.1297(5) 0.1651(14) 0.2647(5)
H65 H 0.1540(5) 0.1473(14) 0.2504(5)
H66 H 0.1474(5) 0.1721(14) 0.3011(5)
C26 C 0.1025(8) 0.2709(15) 0.2426(8)
C27 C 0.0881(8) 0.5724(11) 0.1461(8)
H67 H 0.1234(8) 0.5543(11) 0.1655(8)
H68 H 0.0821(8) 0.5722(11) 0.1106(8)
C28 C 0.0775(11) 0.6739(14) 0.1596(11)
H69 H 0.0564(11) 0.7158(14) 0.1299(11)
H70 H 0.1084(11) 0.7156(14) 0.1771(11)
C29 C 0.0517(7) 0.6563(11) 0.1919(8)
H71 H 0.0707(7) 0.6875(11) 0.2251(8)
H72 H 0.0186(7) 0.6908(11) 0.1780(8)
C30 C 0.0480(9) 0.5491(11) 0.1944(8)
H73 H 0.0142(9) 0.5300(11) 0.1914(8)
H74 H 0.0718(9) 0.5228(11) 0.2269(8)
Yb2 Yb 0.58512(1) 0.18352(5) 0.18209(1)
Na2 Na 0.62507(13) 0.3258(4) 0.04311(14)
N4 N 0.6124(2) 0.3222(6) 0.2352(2)
O4 O 0.6496(4) 0.5022(7) 0.0567(4)
N5 N 0.6003(2) 0.0097(6) 0.2090(3)
O5 O 0.6957(5) 0.2247(8) 0.0575(5)
N6 N 0.5131(3) 0.1993(7) 0.1192(3)
O6 O 0.5941(3) 0.3148(7) -0.0400(3)
Si8 Si 0.57520(9) 0.4263(2) 0.23843(10)
Si9 Si 0.61000(11) -0.0909(2) 0.17357(11)
Si10 Si 0.59729(11) -0.0201(2) 0.26402(11)
Si11 Si 0.45382(9) 0.1673(2) 0.10808(11)
Si12 Si 0.5385(2) 0.2397(2) 0.0775(2)
C31 C 0.6006(5) 0.5086(10) 0.2965(4)
H75 H 0.6344(12) 0.5321(58) 0.3026(17)
H76 H 0.6012(28) 0.4637(22) 0.3244(6)
H77 H 0.5798(18) 0.5731(35) 0.2933(11)
C32 C 0.5618(5) 0.5263(10) 0.1858(5)
H78 H 0.5915(10) 0.5354(52) 0.1788(21)
H79 H 0.5523(30) 0.5972(21) 0.1949(12)
H80 H 0.5347(20) 0.4980(32) 0.1562(9)
C33 C 0.5150(5) 0.3737(11) 0.2348(6)
H81 H 0.5196(7) 0.3352(64) 0.2655(14)
H82 H 0.5013(16) 0.3229(60) 0.2068(21)
H83 H 0.4921(12) 0.4351(14) 0.2300(34)
C34 C 0.6989(4) 0.3089(12) 0.3305(4)
H84 H 0.6925(25) 0.3759(25) 0.3454(5)
H85 H 0.7346(6) 0.2952(61) 0.3436(5)
H86 H 0.6823(20) 0.2468(39) 0.3385(4)
C35 C 0.7006(4) 0.206(1) 0.2403(4)
H87 H 0.6928(19) 0.2142(26) 0.2049(6)
H88 H 0.6857(17) 0.1380(11) 0.2459(20)
H89 H 0.7365(5) 0.2031(29) 0.2587(15)
C36 C 0.7023(4) 0.4519(9) 0.2468(4)
H90 H 0.6941(23) 0.4536(32) 0.2111(6)
H91 H 0.7384(4) 0.4505(31) 0.2647(21)
H92 H 0.6889(21) 0.5172(9) 0.2563(25)
C37 C 0.6414(5) -0.0365(9) 0.1349(4)
H93 H 0.6204(13) 0.0191(49) 0.1122(21)
H94 H 0.6474(28) -0.0965(15) 0.1158(23)
H95 H 0.6730(14) -0.0034(58) 0.1562(5)
C38 C 0.6513(4) -0.2051(9) 0.2112(4)
H96 H 0.6385(15) -0.2330(41) 0.2350(19)
H97 H 0.6849(7) -0.1769(16) 0.2290(21)
H98 H 0.6520(21) -0.2645(25) 0.1890(5)
C39 C 0.5519(4) -0.1539(9) 0.1318(5)
H99 H 0.5337(14) -0.1813(56) 0.1511(5)
H100 H 0.5592(4) -0.2149(41) 0.1141(22)
H101 H 0.5318(13) -0.0991(19) 0.1080(18)
C40 C 0.6603(4) -0.0460(11) 0.3147(4)
H102 H 0.6814(11) 0.0183(27) 0.3184(21)
H103 H 0.6754(13) -0.110(4) 0.3060(15)
H104 H 0.6567(5) -0.0600(68) 0.3459(8)
C41 C 0.5553(4) -0.1374(8) 0.2612(4)
H105 H 0.5234(10) -0.1267(31) 0.2334(17)
H106 H 0.5503(22) -0.1410(38) 0.2921(11)
H107 H 0.5703(13) -0.2060(11) 0.2565(28)
C42 C 0.5707(5) 0.0967(9) 0.2851(4)
H108 H 0.5364(9) 0.1081(37) 0.2620(15)
H109 H 0.5900(16) 0.1630(16) 0.2865(25)
H110 H 0.5717(25) 0.0810(27) 0.3181(12)
C43 C 0.4498(4) 0.0848(10) 0.1587(5)
H111 H 0.4508(26) 0.1334(11) 0.1856(11)
H112 H 0.4777(15) 0.0337(42) 0.1711(18)
H113 H 0.4187(13) 0.0435(45) 0.1464(8)
C44 C 0.4233(4) 0.0831(12) 0.0507(4)
H114 H 0.4147(28) 0.1302(16) 0.0216(5)
H115 H 0.3932(18) 0.0493(59) 0.0511(16)
H116 H 0.4461(13) 0.0256(43) 0.0496(16)
C45 C 0.4142(5) 0.2890(12) 0.1015(6)
H117 H 0.4246(22) 0.3268(43) 0.1334(10)
H118 H 0.3796(6) 0.2657(15) 0.0909(34)
H119 H 0.4173(26) 0.3388(38) 0.0769(25)
C46 C 0.5093(4) 0.3744(9) 0.0460(4)
H120 H 0.4733(4) 0.3660(18) 0.0302(20)
H121 H 0.5221(19) 0.3931(29) 0.0209(17)
H122 H 0.5176(20) 0.4330(14) 0.0707(5)
C47 C 0.5289(4) 0.1365(10) 0.0272(4)
H123 H 0.5360(22) 0.0628(11) 0.0416(5)
H124 H 0.5512(17) 0.1530(32) 0.0107(16)
H125 H 0.4946(8) 0.1398(35) 0.0031(12)
C48 C 0.6046(7) 0.2523(7) 0.1147(6)
H126 H 0.6225(27) 0.2302(62) 0.1012(30)
H127 H 0.6132(30) 0.3106(40) 0.1295(28)
C49 C 0.6354(6) 0.5761(12) 0.0825(6)
H128 H 0.6351(6) 0.5436(12) 0.1132(6)
H129 H 0.6022(6) 0.6059(12) 0.0624(6)
C50 C 0.6717(11) 0.6564(20) 0.0928(10)
H130 H 0.6561(11) 0.7296(20) 0.0886(10)
H131 H 0.6953(11) 0.6494(20) 0.1278(10)
C51 C 0.6962(7) 0.6482(18) 0.0634(8)
H132 H 0.7323(7) 0.6437(18) 0.0832(8)
H133 H 0.6894(7) 0.7122(18) 0.0410(8)
C52 C 0.6787(7) 0.5516(12) 0.0366(6)
H134 H 0.6592(7) 0.5684(12) 0.0012(6)
H135 H 0.7066(7) 0.5032(12) 0.0391(6)
C53 C 0.7404(8) 0.2570(14) 0.0954(10)
H136 H 0.7348(8) 0.3131(14) 0.1169(10)
H137 H 0.7636(8) 0.2868(14) 0.0816(10)
C54 C 0.7593(6) 0.1562(23) 0.1224(8)
H138 H 0.7956(6) 0.1598(23) 0.1406(8)
H139 H 0.7440(6) 0.1420(23) 0.1463(8)
C55 C 0.7462(9) 0.0735(19) 0.0858(9)
H140 H 0.7460(9) 0.0005(19) 0.1004(9)
H141 H 0.7694(9) 0.0722(19) 0.0690(9)
C56 C 0.6960(6) 0.1049(12) 0.0511(6)
H142 H 0.6905(6) 0.0856(12) 0.0166(6)
H143 H 0.6704(6) 0.0690(12) 0.0598(6)
C57 C 0.5611(6) 0.3778(15) -0.0754(5)
H144 H 0.5638(6) 0.4548(15) -0.0640(5)
H145 H 0.5271(6) 0.3519(15) -0.0826(5)
C58 C 0.5712(6) 0.3714(15) -0.1198(6)
H146 H 0.5400(6) 0.3739(15) -0.1498(6)
H147 H 0.5926(6) 0.4329(15) -0.1210(6)
C59 C 0.5948(10) 0.2731(17) -0.1166(9)
H148 H 0.6251(10) 0.2828(17) -0.1230(9)
H149 H 0.5727(10) 0.2201(17) -0.1408(9)
C60 C 0.6069(8) 0.2357(16) -0.0670(6)
H150 H 0.5889(8) 0.1668(16) -0.0677(6)
H151 H 0.6428(8) 0.2205(16) -0.0509(6)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
Na 1.23
O 0.70
Si 1.05
Yb 1.48
|
1100521.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-07 04:33:56 +0200 (Mon, 07 Mar 2016) $
#$Revision: 177982 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100521.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100521
loop_
_publ_author_name
'Karl, Marc'
'Harms, Klaus'
'Seybert, Gerd'
'Massa, Werner'
'Fau, Stefan'
'Frenking, Gernot'
'Dehnicke, Kurt'
_publ_section_title
;
Die Deprotonierung silylierter Amido-Komplexe von Seltenerdelementen
;
_journal_coden_ASTM ZAACAB
_journal_issue 12
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 2055
_journal_page_last 2063
_journal_paper_doi
10.1002/(sici)1521-3749(199912)625:12<2055::aid-zaac2055>3.0.co;2-y
_journal_volume 625
_journal_year 1999
_chemical_formula_sum 'C60 H138 N8 Si12 Yb2'
_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 73.634(10)
_cell_angle_beta 82.091(10)
_cell_angle_gamma 74.391(10)
_cell_formula_units_Z 1
_cell_length_a 11.7699(9)
_cell_length_b 12.0749(11)
_cell_length_c 16.1429(15)
_cod_database_code 1100521
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
Yb1 Yb 0.75610(4) 0.18408(4) 0.22019(3)
Si1 Si 0.52048(19) 0.4098(2) 0.21374(15)
N1 N 0.6389(5) 0.2837(6) 0.0948(4)
C1 C 0.5548(7) 0.3767(7) 0.1022(5)
Si2 Si 0.6365(2) 0.3264(2) 0.38049(16)
N2 N 0.6247(6) 0.3120(6) 0.2800(4)
C2 C 0.4737(7) 0.4507(7) 0.0292(5)
H1 H 0.39730 0.48380 0.05360
H2 H 0.46440 0.40000 -0.00460
N3 N 0.9290(6) 0.2159(6) 0.2346(4)
Si3 Si 0.9649(2) 0.3447(3) 0.17542(19)
C3 C 0.6484(7) 0.2391(7) 0.0174(5)
Si4 Si 1.0328(2) 0.1162(3) 0.30444(19)
N4 N 0.7251(6) 0.0073(6) 0.2461(4)
C4 C 0.5642(9) 0.1781(8) 0.0124(6)
Si5 Si 0.8146(2) -0.0802(2) 0.18305(17)
C5 C 0.5751(10) 0.1331(9) -0.0602(7)
H3 H 0.51780 0.09420 -0.06660
Si6 Si 0.6289(2) -0.0570(2) 0.32669(18)
C6 C 0.6652(11) 0.1436(9) -0.1214(7)
H4 H 0.67040 0.11120 -0.16940
C7 C 0.7502(10) 0.201(1) -0.1151(6)
H5 H 0.81430 0.20510 -0.15770
C8 C 0.7418(9) 0.2540(9) -0.0448(6)
C9 C 0.4639(9) 0.1605(9) 0.0830(7)
C10 C 0.8321(8) 0.3162(10) -0.0379(7)
C11 C 0.3666(7) 0.3886(9) 0.2405(6)
H6 H 0.34120 0.39400 0.29990
H7 H 0.36520 0.31020 0.23510
H8 H 0.31310 0.45050 0.20050
C12 C 0.5132(8) 0.5712(8) 0.1978(6)
H9 H 0.47470 0.59630 0.24960
H10 H 0.46770 0.61840 0.14780
H11 H 0.59340 0.58360 0.18780
C13 C 0.4903(9) 0.3731(11) 0.4379(7)
H12 H 0.45430 0.45670 0.41100
H13 H 0.50110 0.36360 0.49880
H14 H 0.43850 0.32360 0.43390
C14 C 0.7226(11) 0.4367(10) 0.3786(7)
H15 H 0.80190 0.41320 0.35140
H16 H 0.72890 0.43910 0.43800
H17 H 0.68210 0.51570 0.34550
C15 C 0.7097(10) 0.1802(10) 0.4495(7)
H18 H 0.79160 0.15600 0.42670
H19 H 0.66720 0.12070 0.44950
H20 H 0.70910 0.18650 0.50880
C16 C 0.8260(9) 0.4617(9) 0.1366(7)
H21 H 0.78230 0.43030 0.10480
H22 H 0.84780 0.53290 0.09840
H23 H 0.77620 0.48240 0.18650
C17 C 1.0681(9) 0.3275(13) 0.0802(8)
H24 H 1.14610 0.33340 0.09080
H25 H 1.03830 0.39050 0.02920
H26 H 1.07480 0.24970 0.07000
C18 C 1.0363(9) 0.420(1) 0.2343(8)
H27 H 1.11340 0.36850 0.25230
H28 H 0.98560 0.43480 0.28550
H29 H 1.04720 0.49570 0.19580
C19 C 1.0445(11) 0.1638(12) 0.4013(8)
H30 H 0.96610 0.18150 0.43130
H31 H 1.07550 0.23520 0.38390
H32 H 1.09800 0.09990 0.44010
C20 C 0.9990(11) -0.0305(11) 0.3446(8)
H33 H 0.92850 -0.02510 0.38470
H34 H 1.06610 -0.08790 0.37470
H35 H 0.98460 -0.05700 0.29580
C21 C 1.1844(9) 0.0877(11) 0.2512(9)
H36 H 1.22270 0.14950 0.25330
H37 H 1.17990 0.08890 0.19080
H38 H 1.23060 0.00970 0.28150
C22 C 0.901(1) -0.2286(9) 0.2447(7)
H39 H 0.93080 -0.21930 0.29550
H40 H 0.96760 -0.25990 0.20740
H41 H 0.84950 -0.28410 0.26350
C23 C 0.7389(10) -0.1184(10) 0.1043(7)
H42 H 0.68980 -0.04540 0.06960
H43 H 0.68890 -0.17190 0.13580
H44 H 0.79820 -0.15770 0.06620
C24 C 0.9193(9) 0.0041(9) 0.1159(6)
H45 H 0.87610 0.07250 0.07350
H46 H 0.97870 -0.04760 0.08560
H47 H 0.95850 0.03200 0.15310
C25 C 0.4979(9) 0.0589(10) 0.3493(7)
H48 H 0.52360 0.11700 0.36950
H49 H 0.44470 0.02170 0.39410
H50 H 0.45630 0.09910 0.29640
C26 C 0.5662(12) -0.1661(11) 0.2969(8)
H51 H 0.52680 -0.12800 0.24280
H52 H 0.50880 -0.19310 0.34300
H53 H 0.63000 -0.23450 0.28930
C27 C 0.7039(9) -0.1387(9) 0.4278(6)
H54 H 0.73130 -0.08340 0.44990
H55 H 0.77170 -0.20130 0.41580
H56 H 0.64830 -0.17470 0.47100
C28 C 1.0235(15) 0.5521(14) 0.4757(11)
H57 H 0.96590 0.60700 0.43770
H58 H 1.03670 0.59110 0.51650
C29 C 1.1355(15) 0.517(2) 0.4251(13)
H59 H 1.12310 0.47680 0.38300
H60 H 1.19580 0.46190 0.46420
C30 C 1.178(3) 0.629(3) 0.378(2)
H61 H 1.25680 0.60630 0.34940
H62 H 1.18150 0.67360 0.41890
H63 H 1.12280 0.67910 0.33370
C2A* C 0.5263(7) 0.5493(7) -0.0292(5)
C1A* C 0.4452(7) 0.6233(7) -0.1022(5)
Si1A* Si 0.47952(19) 0.5902(2) -0.21374(15)
N2A* N 0.3753(6) 0.6880(6) -0.2800(4)
Yb1A* Yb 0.24390(4) 0.81592(4) -0.22019(3)
N1A* N 0.3611(5) 0.7163(6) -0.0948(4)
C3A* C 0.3516(7) 0.7609(7) -0.0174(5)
C4A* C 0.4358(9) 0.8219(8) -0.0124(6)
C5A* C 0.4249(10) 0.8669(9) 0.0602(7)
H3A* H 0.48220 0.90580 0.06660
C6A* C 0.3348(11) 0.8564(9) 0.1214(7)
H4A* H 0.32960 0.88880 0.16940
C7A* C 0.2498(10) 0.799(1) 0.1151(6)
H5A* H 0.18570 0.79490 0.15770
C8A* C 0.2582(9) 0.7460(9) 0.0448(6)
C10A* C 0.1679(8) 0.6838(10) 0.0379(7)
C9A* C 0.5361(9) 0.8395(9) -0.0830(7)
N3A* N 0.0710(6) 0.7841(6) -0.2346(4)
Si3A* Si 0.0351(2) 0.6553(3) -0.17542(19)
C16A* C 0.1740(9) 0.5383(9) -0.1366(7)
H21A* H 0.21770 0.56970 -0.10480
H22A* H 0.15220 0.46710 -0.09840
H23A* H 0.22380 0.51760 -0.18650
C17A* C -0.0681(9) 0.6725(13) -0.0802(8)
H24A* H -0.14610 0.66660 -0.09080
H25A* H -0.03830 0.60950 -0.02920
H26A* H -0.07480 0.75030 -0.07000
C18A* C -0.0363(9) 0.580(1) -0.2343(8)
H27A* H -0.11340 0.63150 -0.25230
H28A* H 0.01440 0.56520 -0.28550
H29A* H -0.04720 0.50430 -0.19580
Si4A* Si -0.0328(2) 0.8838(3) -0.30444(19)
C19A* C -0.0445(11) 0.8362(12) -0.4013(8)
H30A* H 0.03390 0.81850 -0.43130
H31A* H -0.07550 0.76480 -0.38390
H32A* H -0.09800 0.90010 -0.44010
C20A* C 0.0010(11) 1.0305(11) -0.3446(8)
H33A* H 0.07150 1.02510 -0.38470
H34A* H -0.06610 1.08790 -0.37470
H35A* H 0.01540 1.05700 -0.29580
C21A* C -0.1844(9) 0.9123(11) -0.2512(9)
H36A* H -0.22270 0.85050 -0.25330
H37A* H -0.17990 0.91110 -0.19080
H38A* H -0.23060 0.99030 -0.28150
N4A* N 0.2749(6) 0.9927(6) -0.2461(4)
Si5A* Si 0.1854(2) 1.0802(2) -0.18305(17)
C22A* C 0.099(1) 1.2286(9) -0.2447(7)
H39A* H 0.06920 1.21930 -0.29550
H40A* H 0.03240 1.25990 -0.20740
H41A* H 0.15050 1.28410 -0.26350
C23A* C 0.2611(10) 1.1184(10) -0.1043(7)
H42A* H 0.31020 1.04540 -0.06960
H43A* H 0.31110 1.17190 -0.13580
H44A* H 0.20180 1.15770 -0.06620
C24A* C 0.0807(9) 0.9959(9) -0.1159(6)
H45A* H 0.12390 0.92750 -0.07350
H46A* H 0.02130 1.04760 -0.08560
H47A* H 0.04150 0.96800 -0.15310
Si6A* Si 0.3711(2) 1.0570(2) -0.32669(18)
C25A* C 0.5021(9) 0.9411(10) -0.3493(7)
H48A* H 0.47640 0.88300 -0.36950
H49A* H 0.55530 0.97830 -0.39410
H50A* H 0.54370 0.90090 -0.29640
C26A* C 0.4338(12) 1.1661(11) -0.2969(8)
H51A* H 0.47320 1.12800 -0.24280
H52A* H 0.49120 1.19310 -0.34300
H53A* H 0.37000 1.23450 -0.28930
C27A* C 0.2961(9) 1.1387(9) -0.4278(6)
H54A* H 0.26870 1.08340 -0.44990
H55A* H 0.22830 1.20130 -0.41580
H56A* H 0.35170 1.17470 -0.47100
Si2A* Si 0.3635(2) 0.6736(2) -0.38049(16)
C13A* C 0.5097(9) 0.6269(11) -0.4379(7)
H12A* H 0.54570 0.54330 -0.41100
H13A* H 0.49890 0.63640 -0.49880
H14A* H 0.56150 0.67640 -0.43390
C14A* C 0.2774(11) 0.5633(10) -0.3786(7)
H15A* H 0.19810 0.58680 -0.35140
H16A* H 0.27110 0.56090 -0.43800
H17A* H 0.31790 0.48430 -0.34550
C15A* C 0.2903(10) 0.8198(10) -0.4495(7)
H18A* H 0.20840 0.84400 -0.42670
H19A* H 0.33280 0.87930 -0.44950
H20A* H 0.29090 0.81350 -0.50880
C11A* C 0.6334(7) 0.6114(9) -0.2405(6)
H6A* H 0.65880 0.60600 -0.29990
H7A* H 0.63480 0.68980 -0.23510
H8A* H 0.68690 0.54950 -0.20050
C12A* C 0.4868(8) 0.4288(8) -0.1978(6)
H9A* H 0.52530 0.40370 -0.24960
H10A* H 0.53230 0.38160 -0.14780
H11A* H 0.40660 0.41640 -0.18780
H1A* H 0.60270 0.51620 -0.05360
H2A* H 0.53560 0.60000 0.00460
C28A* C 0.9765(15) 0.4479(14) 0.5243(11)
H57A* H 1.03410 0.39300 0.56230
H58A* H 0.96330 0.40890 0.48350
C29A* C 0.8645(15) 0.483(2) 0.5749(13)
H59A* H 0.87690 0.52320 0.61700
H60A* H 0.80420 0.53810 0.53580
C30A* C 0.822(3) 0.371(3) 0.622(2)
H61A* H 0.74320 0.39370 0.65060
H62A* H 0.81850 0.32640 0.58110
H63A* H 0.87720 0.32090 0.66630
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
Si 1.20
Yb 1.68
|
1100522.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-07 04:33:56 +0200 (Mon, 07 Mar 2016) $
#$Revision: 177982 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100522.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100522
loop_
_publ_author_name
'Karl, Marc'
'Harms, Klaus'
'Seybert, Gerd'
'Massa, Werner'
'Fau, Stefan'
'Frenking, Gernot'
'Dehnicke, Kurt'
_publ_section_title
;
Die Deprotonierung silylierter Amido-Komplexe von Seltenerdelementen
;
_journal_coden_ASTM ZAACAB
_journal_issue 12
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 2055
_journal_page_last 2063
_journal_paper_doi
10.1002/(sici)1521-3749(199912)625:12<2055::aid-zaac2055>3.0.co;2-y
_journal_volume 625
_journal_year 1999
_chemical_formula_sum 'C23 H42 N2 Na2 O2 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 96.461(8)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 11.2665(8)
_cell_length_b 14.5925(13)
_cell_length_c 17.4113(12)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 1100522
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
Si1 Si -0.16627(9) 0.20759(8) 0.27299(6)
Na1 Na 0.10141(10) 0.20523(10) 0.37486(7)
O1 O 0.2158(2) 0.32782(17) 0.42891(14)
N1 N 0.1131(2) 0.06378(19) 0.45649(16)
Si2 Si -0.14873(9) 0.30591(7) 0.42598(6)
Na2 Na -0.10250(11) 0.08114(10) 0.43683(8)
O2 O 0.2649(2) 0.17548(18) 0.30478(14)
N2 N -0.1155(2) 0.22057(19) 0.36704(17)
C1 C 0.1705(3) 0.0948(2) 0.5260(2)
H1 H 0.133(4) 0.152(3) 0.554(3)
C2 C 0.2782(3) 0.0503(3) 0.5478(2)
H2 H 0.335(4) 0.063(3) 0.598(2)
C3 C 0.2918(3) -0.0148(3) 0.4887(2)
C4 C 0.3797(4) -0.0795(3) 0.4750(3)
H3 H 0.455(4) -0.087(3) 0.515(3)
C5 C 0.3628(4) -0.1314(3) 0.4092(3)
H4 H 0.430(6) -0.179(4) 0.400(4)
C6 C 0.2613(4) -0.1210(3) 0.3554(3)
H5 H 0.247(4) -0.158(3) 0.305(3)
C7 C 0.1724(3) -0.0583(2) 0.3662(2)
C8 C 0.1884(3) -0.0040(2) 0.43329(19)
C9 C 0.0613(4) -0.0483(4) 0.3095(3)
H6 H 0.066(4) -0.090(3) 0.263(3)
H7 H -0.014(4) -0.068(3) 0.336(3)
H8 H 0.047(5) 0.019(4) 0.283(3)
C10 C -0.0431(6) 0.2253(7) 0.2109(3)
H9 H 0.000(6) 0.291(5) 0.224(4)
H10 H -0.072(4) 0.224(4) 0.158(3)
H11 H 0.022(6) 0.184(5) 0.221(4)
C11 C -0.2245(4) 0.0894(4) 0.2493(3)
H12 H -0.287(6) 0.074(4) 0.286(4)
H13 H -0.159(5) 0.041(4) 0.258(3)
H14 H -0.244(5) 0.084(4) 0.199(4)
C12 C -0.2901(6) 0.2863(4) 0.2330(4)
H15 H -0.299(6) 0.268(5) 0.167(5)
H16 H -0.251(6) 0.338(5) 0.227(4)
H17 H -0.354(7) 0.273(6) 0.265(5)
C13 C -0.3128(5) 0.3210(4) 0.4344(5)
H18 H -0.351(5) 0.257(5) 0.440(3)
H19 H -0.316(4) 0.360(4) 0.482(3)
H20 H -0.342(5) 0.350(4) 0.396(3)
C14 C -0.0903(5) 0.4207(3) 0.3992(4)
H21 H -0.127(5) 0.440(4) 0.348(3)
H22 H -0.113(6) 0.465(5) 0.427(4)
H23 H 0.010(4) 0.424(3) 0.404(2)
C15 C -0.0796(5) 0.2828(4) 0.5271(3)
H24 H 0.005(4) 0.281(3) 0.527(2)
H25 H -0.118(5) 0.229(4) 0.550(3)
H26 H -0.092(5) 0.342(4) 0.559(3)
C16 C 0.2518(3) 0.4001(2) 0.38144(19)
H27? H 0.18990 0.44850 0.37500
H28? H 0.26470 0.37650 0.32970
H29 H 0.18100 0.42780 0.35130
H30 H 0.30530 0.37600 0.34480
C17? C 0.3670(3) 0.4378(2) 0.42242(19)
H31? H 0.43680 0.41180 0.40020
H32? H 0.36930 0.50540 0.41790
C18 C 0.3145(3) 0.4690(2) 0.43198(19)
H33 H 0.25870 0.51650 0.44700
H34 H 0.37890 0.49880 0.40680
C19 C 0.3674(3) 0.4097(2) 0.50456(19)
H35? H 0.44570 0.38300 0.52430
H36? H 0.35200 0.46320 0.53700
H37 H 0.44450 0.38090 0.49620
H38 H 0.37780 0.44680 0.55250
C20 C 0.2712(4) 0.3405(3) 0.5065(2)
H39 H 0.30520 0.28190 0.52750
H40 H 0.21160 0.36200 0.54010
C21 C 0.3742(3) 0.1681(4) 0.3575(3)
H41 H 0.350(4) 0.149(3) 0.407(3)
H42 H 0.406(4) 0.232(3) 0.361(3)
C22 C 0.4540(4) 0.1028(4) 0.3210(3)
H43 H 0.429(5) 0.041(4) 0.339(3)
H44 H 0.543(5) 0.121(4) 0.336(3)
C23 C 0.4151(4) 0.1152(4) 0.2358(3)
H45 H 0.447(5) 0.177(4) 0.218(4)
H46 H 0.430(5) 0.065(4) 0.201(3)
C24 C 0.2822(4) 0.1283(3) 0.2342(2)
H47 H 0.240(4) 0.167(3) 0.192(2)
H48 H 0.240(4) 0.057(4) 0.233(3)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
Na 0.97
O 0.68
Si 1.20
|
1100523.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-30 09:45:02 +0300 (Wed, 30 Mar 2016) $
#$Revision: 180612 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100523.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100523
loop_
_publ_author_name
'Ledig, Burkhard'
'Marsch, Michael'
'Harms, Klaus'
'Boche, Gernot'
_publ_section_title
;
Crystal structure of
(1-cyano-indenyl-N-((-)spateine-N,N')-(tetrafuran-O)-lithium,
C~29~H~40~LiN~3~O
;
_journal_coden_ASTM ZKNSFT
_journal_issue 4
_journal_name_full
;
Zeitschrift f\"ur Kristallographie - New Crystal Structures
;
_journal_page_first 511
_journal_page_last 512
_journal_paper_doi 10.1515/ncrs-1999-0456
_journal_volume 214
_journal_year 1999
_chemical_formula_sum 'C29 H40 Li N3 O'
_chemical_formula_weight 453.58
_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 100.805(9)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 8.403(1)
_cell_length_b 17.024(2)
_cell_length_c 9.406(2)
_cell_measurement_temperature 193(2)
_cell_volume 1321.7(4)
_diffrn_ambient_temperature 193(2)
_exptl_crystal_density_diffrn 1.140
_refine_ls_R_factor_obs 0.0430
_refine_ls_wR_factor_obs 0.1127
_cod_duplicate_entry 8101572
_cod_original_sg_symbol_H-M 'P 21'
_cod_original_formula_sum 'C29 H40 Li1 N3 O1'
_cod_database_code 1100523
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -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
N1 0.077(2) 0.058(2) 0.046(2) 0.015(2) 0.0110(14) 0.006(2)
C1 0.059(2) 0.037(2) 0.037(2) 0.0026(14) 0.011(2) -0.001(2)
C2 0.052(2) 0.045(2) 0.042(2) -0.0038(15) 0.004(2) 0.002(2)
C3 0.054(2) 0.043(2) 0.045(2) 0.0010(15) 0.012(2) -0.009(2)
C4 0.054(2) 0.0331(15) 0.044(2) -0.0017(14) 0.0047(15) 0.0012(15)
C5 0.070(3) 0.043(2) 0.057(2) 0.004(2) 0.001(2) 0.002(2)
C6 0.064(3) 0.051(2) 0.072(2) -0.002(2) -0.008(2) 0.016(2)
C7 0.047(2) 0.055(2) 0.087(3) -0.020(2) -0.001(2) 0.005(2)
C8 0.054(2) 0.046(2) 0.066(2) -0.011(2) 0.015(2) -0.010(2)
C9 0.049(2) 0.032(2) 0.041(2) -0.0064(13) 0.009(2) -0.0009(14)
C10 0.058(2) 0.049(2) 0.041(2) -0.003(2) 0.009(2) 0.003(2)
N2 0.0379(13) 0.0324(12) 0.0382(12) 0.0015(10) 0.0089(10) -0.0018(11)
N3 0.0476(15) 0.0412(14) 0.0410(14) -0.0059(12) 0.0022(12) -0.0059(12)
C11 0.044(2) 0.037(2) 0.049(2) -0.0020(14) 0.0115(14) -0.0028(14)
C12 0.042(2) 0.051(2) 0.054(2) -0.013(2) 0.0117(15) -0.0048(15)
C13 0.042(2) 0.072(2) 0.048(2) -0.004(2) -0.0017(15) -0.003(2)
C14 0.061(2) 0.051(2) 0.039(2) 0.0009(15) 0.007(2) 0.009(2)
C15 0.047(2) 0.038(2) 0.036(2) 0.0004(13) 0.0119(14) 0.0027(14)
C16 0.050(2) 0.043(2) 0.041(2) 0.0055(14) 0.0123(15) -0.0045(15)
C17 0.044(2) 0.058(2) 0.042(2) -0.003(2) 0.0112(14) -0.001(2)
C18 0.044(2) 0.033(2) 0.047(2) -0.0037(13) 0.0063(14) 0.0051(14)
C19 0.054(2) 0.046(2) 0.052(2) -0.001(2) 0.015(2) -0.012(2)
C20 0.042(2) 0.045(2) 0.046(2) -0.0085(15) 0.0102(14) 0.0025(15)
C21 0.039(2) 0.057(2) 0.044(2) -0.0025(15) 0.0050(14) 0.0029(15)
C22 0.054(2) 0.063(2) 0.053(2) 0.000(2) 0.002(2) 0.013(2)
C23 0.056(2) 0.097(3) 0.056(2) 0.001(2) -0.003(2) 0.010(2)
C24 0.063(2) 0.087(3) 0.051(2) -0.016(2) -0.007(2) -0.008(2)
C25 0.062(2) 0.062(2) 0.057(2) -0.018(2) 0.001(2) -0.012(2)
Li1 0.057(3) 0.038(3) 0.034(3) 0.002(2) 0.007(2) 0.009(2)
O1 0.094(2) 0.0550(14) 0.0473(14) -0.0132(11) 0.0082(13) 0.0212(14)
C26 0.215(7) 0.143(5) 0.064(3) -0.037(3) -0.013(4) 0.101(5)
C27 0.201(7) 0.113(4) 0.069(3) -0.037(3) 0.003(4) 0.060(5)
C28 0.178(5) 0.080(3) 0.063(3) -0.010(2) 0.021(3) 0.050(3)
C29 0.115(4) 0.069(3) 0.071(3) 0.000(2) 0.018(3) 0.046(3)
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
N1 N 0.3480(4) 0.4050 -0.0976(3) 0.0604(8) Uani 1 d . .
C1 C 0.3729(4) 0.5113(2) -0.2849(3) 0.0443(8) Uani 1 d . .
C2 C 0.5130(4) 0.5417(3) -0.3253(3) 0.0467(8) Uani 1 d . .
H1 H 0.6246(53) 0.5227(23) -0.2709(44) 0.071(11) Uiso 1 d . .
C3 C 0.4720(4) 0.5982(3) -0.4297(3) 0.0468(8) Uani 1 d . .
H2 H 0.5344(38) 0.6232(19) -0.4752(34) 0.040(8) Uiso 1 d . .
C4 C 0.2988(4) 0.6054(2) -0.4590(3) 0.0443(8) Uani 1 d . .
C5 C 0.1915(5) 0.6513(3) -0.5566(4) 0.0577(9) Uani 1 d . .
H5A H 0.2323(5) 0.6881(3) -0.6183(4) 0.071(5) Uiso 1 d R .
C6 C 0.0273(5) 0.6441(3) -0.5623(4) 0.0652(10) Uani 1 d . .
H6A H -0.0462(5) 0.6752(3) -0.6301(4) 0.071(5) Uiso 1 d R .
C7 C -0.0331(5) 0.5918(3) -0.4714(5) 0.0645(10) Uani 1 d . .
H7A H -0.1480(5) 0.5885(3) -0.4763(5) 0.071(5) Uiso 1 d R .
C8 C 0.0684(4) 0.5446(3) -0.3757(4) 0.0550(9) Uani 1 d . .
H8A H 0.0248(4) 0.5084(3) -0.3148(4) 0.071(5) Uiso 1 d R .
C9 C 0.2369(4) 0.5509(2) -0.3676(3) 0.0406(7) Uani 1 d . .
C10 C 0.3627(4) 0.4527(2) -0.1827(4) 0.0493(8) Uani 1 d . .
N2 N 0.4137(3) 0.3764(2) 0.2558(2) 0.0359(6) Uani 1 d . .
N3 N 0.1117(3) 0.3043(2) 0.1295(3) 0.0440(6) Uani 1 d . .
C11 C 0.5775(4) 0.4056(2) 0.2382(3) 0.0427(7) Uani 1 d . .
H11A H 0.5623(4) 0.4501(2) 0.1743(3) 0.058(2) Uiso 1 d R .
H11B H 0.6313(4) 0.3655(2) 0.1932(3) 0.058(2) Uiso 1 d R .
C12 C 0.6847(4) 0.4303(3) 0.3771(3) 0.0488(8) Uani 1 d . .
H12A H 0.6380(4) 0.4748(3) 0.4166(3) 0.058(2) Uiso 1 d R .
H12B H 0.7884(4) 0.4458(3) 0.3578(3) 0.058(2) Uiso 1 d R .
C13 C 0.7050(4) 0.3636(3) 0.4844(4) 0.0552(9) Uani 1 d . .
H13A H 0.7665(4) 0.3822(3) 0.5745(4) 0.058(2) Uiso 1 d R .
H13B H 0.7633(4) 0.3211(3) 0.4510(4) 0.058(2) Uiso 1 d R .
C14 C 0.5392(4) 0.3363(3) 0.5097(3) 0.0506(9) Uani 1 d . .
H14A H 0.4885(4) 0.3769(3) 0.5564(3) 0.058(2) Uiso 1 d R .
H14B H 0.5527(4) 0.2913(3) 0.5722(3) 0.058(2) Uiso 1 d R .
C15 C 0.4293(4) 0.3142(2) 0.3669(3) 0.0399(7) Uani 1 d . .
H15A H 0.4784(4) 0.2699(2) 0.3291(3) 0.058(2) Uiso 1 d R .
C16 C 0.2603(4) 0.2874(2) 0.3870(3) 0.0440(8) Uani 1 d . .
H16A H 0.2746(4) 0.2495(2) 0.4638(3) 0.058(2) Uiso 1 d R .
C17 C 0.1668(4) 0.3566(2) 0.4328(3) 0.0475(8) Uani 1 d . .
H17A H 0.2291(4) 0.3813(2) 0.5169(3) 0.058(2) Uiso 1 d R .
H17B H 0.0652(4) 0.3398(2) 0.4552(3) 0.058(2) Uiso 1 d R .
C18 C 0.3071(4) 0.4422(2) 0.2841(3) 0.0413(7) Uani 1 d . .
H18A H 0.2928(4) 0.4779(2) 0.2036(3) 0.058(2) Uiso 1 d R .
H18B H 0.3591(4) 0.4703(2) 0.3686(3) 0.058(2) Uiso 1 d R .
C19 C 0.1595(4) 0.2497(3) 0.2532(3) 0.0499(8) Uani 1 d . .
H19A H 0.2210(4) 0.2075(3) 0.2228(3) 0.058(2) Uiso 1 d R .
H19B H 0.0635(4) 0.2275(3) 0.2785(3) 0.058(2) Uiso 1 d R .
C20 C 0.1420(4) 0.4137(3) 0.3072(3) 0.0440(7) Uani 1 d . .
H20A H 0.0847(4) 0.4583(3) 0.3351(3) 0.058(2) Uiso 1 d R .
C21 C 0.0346(4) 0.3757(3) 0.1771(3) 0.0470(8) Uani 1 d . .
H21A H -0.0624(4) 0.3590(3) 0.2084(3) 0.058(2) Uiso 1 d R .
C22 C -0.0171(4) 0.4305(3) 0.0491(4) 0.0577(9) Uani 1 d . .
H22A H 0.0771(4) 0.4483(3) 0.0145(4) 0.058(2) Uiso 1 d R .
H22B H -0.0702(4) 0.4756(3) 0.0800(4) 0.058(2) Uiso 1 d R .
C23 C -0.1306(5) 0.3902(3) -0.0735(4) 0.0714(11) Uani 1 d . .
H23A H -0.1544(5) 0.4246(3) -0.1557(4) 0.058(2) Uiso 1 d R .
H23B H -0.2305(5) 0.3777(3) -0.0431(4) 0.058(2) Uiso 1 d R .
C24 C -0.0541(5) 0.3148(3) -0.1153(4) 0.0692(10) Uani 1 d . .
H24A H 0.0389(5) 0.3279(3) -0.1562(4) 0.058(2) Uiso 1 d R .
H24B H -0.1294(5) 0.2870(3) -0.1872(4) 0.058(2) Uiso 1 d R .
C25 C -0.0029(5) 0.2632(3) 0.0157(4) 0.0615(9) Uani 1 d . .
H25A H -0.0978(5) 0.2484(3) 0.0524(4) 0.058(2) Uiso 1 d R .
H25B H 0.0473(5) 0.2162(3) -0.0115(4) 0.058(2) Uiso 1 d R .
Li1 Li 0.3255(6) 0.3292(3) 0.0578(5) 0.0432(12) Uani 1 d . .
O1 O 0.4176(3) 0.2327(2) -0.0039(2) 0.0659(7) Uani 1 d . .
C26 C 0.3916(10) 0.2183(5) -0.1544(6) 0.146(3) Uani 1 d . .
H33 H 0.4469(10) 0.2580(5) -0.1986(6) 0.283(23) Uiso 1 d R .
H34 H 0.2788(10) 0.2197(5) -0.1973(6) 0.283(23) Uiso 1 d R .
C27 C 0.4604(9) 0.1413(4) -0.1758(6) 0.131(2) Uani 1 d . .
H35 H 0.5109(9) 0.1409(4) -0.2592(6) 0.283(23) Uiso 1 d R .
H36 H 0.3774(9) 0.1020(4) -0.1877(6) 0.283(23) Uiso 1 d R .
C28 C 0.5815(8) 0.1278(3) -0.0457(5) 0.107(2) Uani 1 d . .
H37 H 0.6888(8) 0.1370(3) -0.0632(5) 0.283(23) Uiso 1 d R .
H38 H 0.5746(8) 0.0745(3) -0.0146(5) 0.283(23) Uiso 1 d R .
C29 C 0.5461(6) 0.1838(3) 0.0648(5) 0.0849(14) Uani 1 d . .
H39 H 0.5124(6) 0.1554(3) 0.1420(5) 0.283(23) Uiso 1 d R .
H40 H 0.6397(6) 0.2145(3) 0.1039(5) 0.283(23) Uiso 1 d R .
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.09
N 0.68
O 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 C10 1.163(4) . ?
N1 Li1 1.985(5) . ?
C1 C10 1.399(5) . ?
C1 C2 1.403(5) . ?
C1 C9 1.426(5) . ?
C2 C3 1.372(5) . ?
C2 H1 1.03(5) . ?
C3 C4 1.435(5) . ?
C3 H2 0.85(3) . ?
C4 C5 1.398(5) . ?
C4 C9 1.428(4) . ?
C5 C6 1.377(5) . ?
C5 H5A 0.96 . ?
C6 C7 1.394(5) . ?
C6 H6A 0.96 . ?
C7 C8 1.377(5) . ?
C7 H7A 0.96 . ?
C8 C9 1.407(5) . ?
C8 H8A 0.96 . ?
N2 C15 1.476(4) . ?
N2 C18 1.489(4) . ?
N2 C11 1.501(4) . ?
N2 Li1 2.036(5) . ?
N3 C25 1.475(4) . ?
N3 C19 1.484(4) . ?
N3 C21 1.485(4) . ?
N3 Li1 2.078(5) . ?
C11 C12 1.501(4) . ?
C11 Li1 2.776(6) . ?
C11 H11A 0.96 . ?
C11 H11B 0.96 . ?
C12 C13 1.507(5) . ?
C12 H12A 0.96 . ?
C12 H12B 0.96 . ?
C13 C14 1.529(5) . ?
C13 H13A 0.96 . ?
C13 H13B 0.96 . ?
C14 C15 1.528(5) . ?
C14 H14A 0.96 . ?
C14 H14B 0.96 . ?
C15 C16 1.537(4) . ?
C15 H15A 0.96 . ?
C16 C19 1.521(5) . ?
C16 C17 1.524(4) . ?
C16 H16A 0.96 . ?
C17 C20 1.513(4) . ?
C17 H17A 0.96 . ?
C17 H17B 0.96 . ?
C18 C20 1.524(4) . ?
C18 H18A 0.96 . ?
C18 H18B 0.96 . ?
C19 H19A 0.96 . ?
C19 H19B 0.96 . ?
C20 C21 1.522(4) . ?
C20 H20A 0.96 . ?
C21 C22 1.521(5) . ?
C21 H21A 0.96 . ?
C22 C23 1.515(5) . ?
C22 H22A 0.96 . ?
C22 H22B 0.96 . ?
C23 C24 1.520(6) . ?
C23 H23A 0.96 . ?
C23 H23B 0.96 . ?
C24 C25 1.509(6) . ?
C24 H24A 0.96 . ?
C24 H24B 0.96 . ?
C25 H25A 0.96 . ?
C25 H25B 0.96 . ?
Li1 O1 1.951(5) . ?
O1 C26 1.412(5) . ?
O1 C29 1.420(5) . ?
C26 C27 1.461(8) . ?
C26 H33 0.96 . ?
C26 H34 0.96 . ?
C27 C28 1.456(8) . ?
C27 H35 0.96 . ?
C27 H36 0.96 . ?
C28 C29 1.481(6) . ?
C28 H37 0.96 . ?
C28 H38 0.96 . ?
C29 H39 0.96 . ?
C29 H40 0.96 . ?
|
1100524.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-30 09:58:32 +0300 (Wed, 30 Mar 2016) $
#$Revision: 180614 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100524.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100524
loop_
_publ_author_name
'Langlotz, Ira'
'Marsch, Michael'
'Harms, Klaus'
'Boche, Gernot'
_publ_section_title
;
Crystal structure of
(benzylcyano-N)-(1,4,7,10-tetraoxocyclodecane-O,O',O'',O''')-lithium,
C~16~H~22~LiNO~4~
;
_journal_coden_ASTM ZKNSFT
_journal_issue 4
_journal_name_full
;
Zeitschrift f\"ur Kristallographie - New Crystal Structures
;
_journal_page_first 509
_journal_page_last 510
_journal_paper_doi 10.1515/ncrs-1999-0455
_journal_volume 214
_journal_year 1999
_chemical_formula_sum 'C16 H22 Li N O4'
_chemical_formula_weight 299.29
_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 13.725(1)
_cell_length_b 13.261(1)
_cell_length_c 18.083(2)
_cell_measurement_temperature 193(2)
_cell_volume 3291.2(5)
_diffrn_ambient_temperature 193(2)
_exptl_crystal_density_diffrn 1.208
_refine_ls_R_factor_obs 0.0786
_refine_ls_wR_factor_obs 0.2118
_cod_duplicate_entry 8101571
_cod_original_formula_sum 'C16 H22 Li1 N1 O4'
_cod_database_code 1100524
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.040(2) 0.059(2) 0.045(2) -0.013(2) -0.005(2) -0.007(2)
C1 0.045(2) 0.040(3) 0.032(2) -0.002(2) 0.000(2) -0.002(2)
C2 0.042(2) 0.040(2) 0.042(3) -0.012(2) 0.011(2) -0.007(2)
C3 0.037(2) 0.037(2) 0.027(2) -0.007(2) 0.005(2) 0.005(2)
C4 0.047(2) 0.038(2) 0.034(2) -0.005(2) 0.002(2) 0.011(2)
C5 0.043(3) 0.062(3) 0.039(3) -0.012(2) -0.009(2) 0.013(2)
C6 0.048(3) 0.056(3) 0.055(3) -0.016(3) 0.000(2) -0.008(2)
C7 0.069(3) 0.034(2) 0.051(3) -0.002(2) 0.007(2) -0.002(2)
C8 0.043(2) 0.036(2) 0.036(2) 0.000(2) -0.001(2) 0.004(2)
Li1 0.034(3) 0.044(4) 0.039(4) -0.006(3) -0.004(3) -0.004(3)
O1 0.038(2) 0.056(2) 0.067(2) -0.022(2) -0.0092(14) 0.0050(14)
O2 0.065(2) 0.059(2) 0.049(2) 0.001(2) -0.005(2) -0.026(2)
O3 0.050(2) 0.051(2) 0.053(2) -0.0138(15) -0.0113(14) 0.0106(15)
O4 0.053(2) 0.061(2) 0.044(2) 0.0063(15) -0.0095(14) -0.017(2)
C10 0.042(2) 0.068(3) 0.032(2) -0.006(2) 0.007(2) 0.002(2)
C11 0.074(3) 0.062(3) 0.050(3) 0.002(2) 0.004(2) -0.009(3)
C12 0.046(3) 0.035(2) 0.065(3) 0.008(2) -0.013(2) 0.003(2)
C13 0.059(3) 0.048(3) 0.063(3) -0.006(2) -0.004(2) 0.011(2)
C14 0.034(2) 0.059(3) 0.048(3) -0.001(2) 0.009(2) -0.007(2)
C15 0.050(3) 0.060(3) 0.056(3) 0.011(2) 0.002(2) -0.005(2)
C16 0.066(3) 0.028(2) 0.062(3) 0.004(2) -0.011(2) -0.002(2)
C17 0.057(3) 0.047(3) 0.084(4) -0.015(3) -0.006(3) 0.009(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
N1 N 0.7223(3) 0.1600(3) 0.4280(2) 0.0479(10) Uani 1 d . .
C1 C 0.6075(3) 0.1864(3) 0.3187(2) 0.0390(10) Uani 1 d . .
H1 H 0.6061(28) 0.2517(35) 0.2930(23) 0.043(11) Uiso 1 d . .
C2 C 0.6706(3) 0.1710(3) 0.3773(2) 0.0410(11) Uani 1 d . .
C3 C 0.5412(3) 0.1119(3) 0.2921(2) 0.0340(10) Uani 1 d . .
C4 C 0.4712(3) 0.1369(3) 0.2379(2) 0.0394(11) Uani 1 d . .
C5 C 0.4024(3) 0.0686(4) 0.2144(3) 0.0481(13) Uani 1 d . .
C6 C 0.3990(3) -0.0280(4) 0.2424(3) 0.0531(13) Uani 1 d . .
C7 C 0.4684(4) -0.0546(3) 0.2943(3) 0.0511(13) Uani 1 d . .
C8 C 0.5382(3) 0.0118(3) 0.3187(2) 0.0383(10) Uani 1 d . .
H2 H 0.4711(32) 0.2131(36) 0.2170(25) 0.057(6) Uiso 1 d . .
H3 H 0.3655(36) 0.0839(38) 0.1841(28) 0.057(6) Uiso 1 d . .
H4 H 0.3514(35) -0.0730(37) 0.2267(26) 0.057(6) Uiso 1 d . .
H5 H 0.4686(35) -0.1119(39) 0.3146(28) 0.057(6) Uiso 1 d . .
H6 H 0.5872(35) -0.0019(35) 0.3548(26) 0.057(6) Uiso 1 d . .
Li1 Li 0.8147(5) 0.1949(5) 0.5059(4) 0.039(2) Uani 1 d . .
O1 O 0.7596(2) 0.3107(2) 0.5778(2) 0.0536(9) Uani 1 d . .
O2 O 0.8150(2) 0.1182(2) 0.6085(2) 0.0575(10) Uani 1 d . .
O3 O 0.9533(2) 0.1311(2) 0.5033(2) 0.0516(9) Uani 1 d . .
O4 O 0.8974(2) 0.3210(2) 0.4698(2) 0.0526(9) Uani 1 d . .
C10 C 0.7418(3) 0.2607(4) 0.6513(2) 0.0475(12) Uani 1 d . .
H10A H 0.6795(3) 0.2280(4) 0.6510(2) 0.070(4) Uiso 1 d R .
H10B H 0.7414(3) 0.3105(4) 0.6896(2) 0.070(4) Uiso 1 d R .
C11 C 0.8184(4) 0.1862(4) 0.6670(3) 0.0620(14) Uani 1 d . .
H11A H 0.8810(4) 0.2182(4) 0.6689(3) 0.070(4) Uiso 1 d R .
H11B H 0.8072(4) 0.1522(4) 0.7130(3) 0.070(4) Uiso 1 d R .
C12 C 0.9013(3) 0.0478(3) 0.6063(3) 0.0485(12) Uani 1 d . .
H12A H 0.8855(3) -0.0110(3) 0.5781(3) 0.070(4) Uiso 1 d R .
H12B H 0.9171(3) 0.0274(3) 0.6558(3) 0.070(4) Uiso 1 d R .
C13 C 0.9854(4) 0.0983(4) 0.5730(3) 0.0569(13) Uani 1 d . .
H13A H 1.0048(4) 0.1547(4) 0.6026(3) 0.070(4) Uiso 1 d R .
H13B H 1.0398(4) 0.0537(4) 0.5678(3) 0.070(4) Uiso 1 d R .
C14 C 1.0191(3) 0.2060(3) 0.4676(2) 0.0468(12) Uani 1 d . .
H14A H 1.0123(3) 0.1995(3) 0.4150(2) 0.070(4) Uiso 1 d R .
H14B H 1.0854(3) 0.1911(3) 0.4805(2) 0.070(4) Uiso 1 d R .
C15 C 0.9951(3) 0.3091(4) 0.4883(3) 0.0556(13) Uani 1 d . .
H15A H 1.0036(3) 0.3173(4) 0.5406(3) 0.070(4) Uiso 1 d R .
H15B H 1.0352(3) 0.3570(4) 0.4630(3) 0.070(4) Uiso 1 d R .
C16 C 0.8502(4) 0.4125(3) 0.5046(3) 0.0516(12) Uani 1 d . .
H16A H 0.7919(4) 0.4288(3) 0.4778(3) 0.070(4) Uiso 1 d R .
H16B H 0.8936(4) 0.4688(3) 0.5018(3) 0.070(4) Uiso 1 d R .
C17 C 0.8246(4) 0.3924(4) 0.5812(3) 0.0626(15) Uani 1 d . .
H17A H 0.8818(4) 0.3737(4) 0.6086(3) 0.070(4) Uiso 1 d R .
H17B H 0.7955(4) 0.4499(4) 0.6043(3) 0.070(4) Uiso 1 d R .
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.15
N 0.68
O 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 C2 1.168(5) . ?
N1 Li1 1.952(7) . ?
C1 C2 1.384(6) . ?
C1 C3 1.427(6) . ?
C1 H1 0.98(5) . ?
C3 C4 1.411(6) . ?
C3 C8 1.413(6) . ?
C4 C5 1.376(6) . ?
C4 H2 1.08(5) . ?
C5 C6 1.377(7) . ?
C5 H3 0.77(5) . ?
C6 C7 1.384(7) . ?
C6 H4 0.93(5) . ?
C7 C8 1.373(6) . ?
C7 H5 0.84(5) . ?
C8 H6 0.95(5) . ?
Li1 O3 2.082(7) . ?
Li1 O2 2.116(7) . ?
Li1 O4 2.124(7) . ?
Li1 O1 2.148(7) . ?
O1 C17 1.406(6) . ?
O1 C10 1.505(5) . ?
O2 C11 1.390(6) . ?
O2 C12 1.509(5) . ?
O3 C13 1.403(6) . ?
O3 C14 1.489(5) . ?
O4 C15 1.391(6) . ?
O4 C16 1.513(5) . ?
C10 C11 1.471(7) . ?
C10 H10A 0.96 . ?
C10 H10B 0.96 . ?
C11 H11A 0.96 . ?
C11 H11B 0.96 . ?
C12 C13 1.464(7) . ?
C12 H12A 0.96 . ?
C12 H12B 0.96 . ?
C13 H13A 0.96 . ?
C13 H13B 0.96 . ?
C14 C15 1.455(7) . ?
C14 H14A 0.96 . ?
C14 H14B 0.96 . ?
C15 H15A 0.96 . ?
C15 H15B 0.96 . ?
C16 C17 1.454(7) . ?
C16 H16A 0.96 . ?
C16 H16B 0.96 . ?
C17 H17A 0.96 . ?
C17 H17B 0.96 . ?
|
1100525.cif | #------------------------------------------------------------------------------
#$Date: 2016-06-21 15:35:55 +0300 (Tue, 21 Jun 2016) $
#$Revision: 183818 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/05/1100525.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100525
loop_
_publ_author_name
'Elschenbroich, Christoph'
'Kroker, J\"org'
'Nowotny, Mathias'
'Behrendt, Andreas'
'Metz, Bernhard'
'Harms, Klaus'
_publ_section_title
;
\h^6^-Coordination of Arsenine to Titanium, Vanadium, and Chromium
;
_journal_coden_ASTM ORGND7
_journal_issue 8
_journal_name_full Organometallics
_journal_page_first 1495
_journal_page_last 1503
_journal_paper_doi 10.1021/om9810091
_journal_volume 18
_journal_year 1999
_chemical_formula_sum 'C10 H10 As2 Ti'
_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 97.15(4)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 6.555(2)
_cell_length_b 7.984(2)
_cell_length_c 9.859(3)
_diffrn_ambient_temperature 123
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_original_formula_sum 'C10 H10 As2 Ti1'
_cod_database_code 1100525
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 1.00000 0.00000 1.00000
As1 As 1.1581(11) -0.2596(5) 0.9200(8)
C1 C 0.928(2) -0.2797(7) 1.0074(8)
C2 C 0.6884(3) -0.1765(2) 0.97249(19)
C3 C 0.7015(12) -0.0417(6) 0.8340(7)
C4? C 0.9741(11) -0.0350(5) 0.7400(6)
As2 As 1.110(2) -0.1206(12) 0.7940(11)
C5 C 0.872(4) -0.0311(11) 0.7803(13)
C6? C 1.082(5) -0.2678(15) 0.9505(18)
C7? C 1.140(2) -0.153(3) 0.827(2)
C8? C 0.684(3) -0.070(4) 0.873(4)
C9? C 0.843(5) -0.263(2) 1.0179(17)
As1B* As 0.8419(11) 0.2596(5) 1.0800(8)
C1B* C 1.072(2) 0.2797(7) 0.9926(8)
C2B* C 1.3116(3) 0.1765(2) 1.02751(19)
C3B* C 1.2985(12) 0.0417(6) 1.1660(7)
As2B* As 0.890(2) 0.1206(12) 1.2060(11)
C5B* C 1.128(4) 0.0311(11) 1.2197(13)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.70
As 1.03
Ti 1.47
|
1100526.cif | #------------------------------------------------------------------------------
#$Date: 2016-06-21 15:35:55 +0300 (Tue, 21 Jun 2016) $
#$Revision: 183818 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/05/1100526.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100526
loop_
_publ_author_name
'Elschenbroich, Christoph'
'Kroker, J\"org'
'Nowotny, Mathias'
'Behrendt, Andreas'
'Metz, Bernhard'
'Harms, Klaus'
_publ_section_title
;
\h^6^-Coordination of Arsenine to Titanium, Vanadium, and Chromium
;
_journal_coden_ASTM ORGND7
_journal_issue 8
_journal_name_full Organometallics
_journal_page_first 1495
_journal_page_last 1503
_journal_paper_doi 10.1021/om9810091
_journal_volume 18
_journal_year 1999
_chemical_formula_sum 'C10 H10 As2 Ti'
_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 102.190(16)
_cell_angle_beta 103.921(17)
_cell_angle_gamma 91.472(17)
_cell_formula_units_Z 8
_cell_length_a 12.2612(18)
_cell_length_b 12.8839(17)
_cell_length_c 13.2646(19)
_diffrn_ambient_temperature 223
_cod_original_formula_sum 'C10 H10 As2 Ti1'
_cod_database_code 1100526
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
Ti1 Ti 0.24366(19) 1.1455(2) -0.73706(17)
Ti2 Ti 0.24146(19) 0.6466(2) 0.25592(17)
Ti3 Ti 0.25827(18) 1.1002(2) -0.24611(16)
Ti4 Ti 0.27091(19) 0.5755(2) -0.25684(16)
As1 As 0.34861(11) 1.27511(13) -0.81285(10)
C1 C 0.3517(10) 1.2998(12) -0.6642(10)
C2 C 0.3833(10) 1.2319(12) -0.5957(10)
C3 C 0.4121(10) 1.1223(12) -0.6296(10)
C4 C 0.4149(10) 1.0810(12) -0.7363(9)
C5 C 0.38255(12) 1.13210(14) -0.82314(11)
As2 As 0.07443(12) 1.18681(14) -0.87850(11)
C6 C 0.0761(10) 1.2232(12) -0.7319(9)
C7 C 0.0962(10) 1.1509(12) -0.6595(10)
C8 C 0.1176(10) 1.0428(12) -0.6916(10)
C9 C 0.1273(10) 0.9945(12) -0.7932(9)
C10 C 0.1138(10) 1.0492(12) -0.8811(10)
As3 As 0.29304(12) 0.96512(13) -0.40642(11)
C11 C 0.3625(12) 1.1048(12) -0.3642(9)
C12 C 0.3088(11) 1.2002(12) -0.3495(9)
C13 C 0.1912(12) 1.2075(12) -0.3587(9)
C14 C 0.1129(12) 1.1124(12) -0.3873(9)
C15 C 0.1471(12) 1.0093(12) -0.4056(9)
As4 As 0.33520(12) 0.95366(13) -0.14758(11)
C16 C 0.4073(11) 1.0925(12) -0.1087(9)
C17 C 0.3577(10) 1.1866(12) -0.080(1)
C18 C 0.2411(11) 1.1964(13) -0.0864(10)
C19 C 0.1627(11) 1.1050(12) -0.1190(9)
C20 C 0.1886(10) 0.9988(12) -0.1528(10)
As5 As 0.18345(11) 0.72005(13) -0.35372(10)
C21 C 0.3323(11) 0.6811(12) -0.3499(9)
C22 C 0.3628(11) 0.5788(11) -0.3843(9)
C23 C 0.2906(11) 0.4828(12) -0.4188(9)
C24 C 0.1732(11) 0.4828(12) -0.4207(9)
C25 C 0.1186(11) 0.5754(11) -0.3919(9)
As6 As 0.22150(12) 0.71624(13) -0.10573(10)
C26 C 0.3726(11) 0.6795(12) -0.1003(9)
C27 C 0.4101(11) 0.5786(12) -0.1086(9)
C28 C 0.3389(11) 0.4799(12) -0.1323(9)
C29 C 0.2189(11) 0.4806(12) -0.1496(9)
C30 C 0.1613(11) 0.5749(12) -0.1423(9)
As7 As 0.33807(12) 0.77731(13) 0.17559(11)
C31 C 0.3373(9) 0.8153(11) 0.3271(9)
C32 C 0.3756(9) 0.7429(11) 0.3970(9)
C33 C 0.4119(9) 0.6423(11) 0.3659(9)
C34 C 0.4157(9) 0.5918(12) 0.2612(9)
C35 C 0.3837(9) 0.6406(11) 0.1747(9)
As8 As 0.07061(14) 0.66351(17) 0.10523(13)
C36 C 0.126(1) 0.5295(12) 0.121(1)
C37 C 0.1451(10) 0.4861(12) 0.2116(11)
C38 C 0.1299(9) 0.5377(11) 0.3094(9)
C39 C 0.095(3) 0.622(3) 0.328(3)
C40 C 0.0688(14) 0.7082(15) 0.2511(17)
C41? C 0.0394(12) 0.7096(13) 0.1985(15)
C42? C 0.0845(14) 0.6586(13) 0.3387(15)
H1 H 0.33250 1.36610 -0.63340
H2 H 0.38210 1.25510 -0.52460
H3 H 0.43230 1.08160 -0.57910
H4 H 0.43830 1.01300 -0.75200
H5 H 0.37730 1.09120 -0.89130
H6 H 0.06410 1.29260 -0.70250
H7 H 0.09270 1.17600 -0.58930
H8 H 0.12660 1.00190 -0.64100
H9 H 0.14420 0.92410 -0.80570
H10 H 0.12520 1.01050 -0.94490
H11 H 0.44030 1.11210 -0.35110
H12 H 0.35350 1.26330 -0.33230
H13 H 0.16440 1.27430 -0.34670
H14 H 0.03690 1.12200 -0.39520
H15 H 0.09180 0.95560 -0.41500
H16 H 0.48310 1.09750 -0.10740
H17 H 0.40580 1.24800 -0.05520
H18 H 0.21500 1.26340 -0.07240
H19 H 0.08890 1.11490 -0.11590
H20 H 0.12920 0.94680 -0.17840
H21 H 0.39020 0.73450 -0.32140
H22 H 0.43680 0.57300 -0.38840
H23 H 0.32250 0.41940 -0.43720
H24 H 0.13200 0.41740 -0.44260
H25 H 0.04320 0.56620 -0.39310
H26 H 0.42610 0.73400 -0.09340
H27 H 0.48700 0.57220 -0.09620
H28 H 0.37150 0.41560 -0.13650
H29 H 0.17730 0.41570 -0.16640
H30 H 0.08350 0.56450 -0.15870
H31 H 0.31210 0.88210 0.35610
H32 H 0.37620 0.76740 0.47090
H33 H 0.43350 0.60370 0.42090
H34 H 0.44390 0.52300 0.24870
H35 H 0.38330 0.59860 0.10540
H36 H 0.14110 0.48620 0.05820
H37 H 0.17300 0.41710 0.20570
H38 H 0.14750 0.49940 0.36520
H39 H 0.08830 0.64620 0.40020
H40 H 0.03380 0.77480 0.26320
H41? H 0.02150 0.78540 0.20150
H42? H 0.07380 0.69150 0.40740
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
As 1.21
Ti 1.47
|
1100527.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-09 16:48:05 +0200 (Wed, 09 Mar 2016) $
#$Revision: 178053 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100527.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100527
loop_
_publ_author_name
'Baskaran, Subramanian'
'Aurich, Hans G\"unter'
'Biesemeier, Frank'
'Harms, Klaus'
_publ_section_title
;
Effect of the substitution pattern on the oxidation of the isoxazolidine
moiety in bi- and tricyclic compounds
;
_journal_coden_ASTM TETRAB
_journal_issue 40
_journal_name_full Tetrahedron
_journal_page_first 12249
_journal_page_last 12264
_journal_paper_doi 10.1016/s0040-4020(98)00765-0
_journal_volume 54
_journal_year 1998
_chemical_formula_sum 'C16 H23 N 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 62.66(1)
_cell_angle_beta 62.74(1)
_cell_angle_gamma 84.28(1)
_cell_formula_units_Z 4
_cell_length_a 12.116(2)
_cell_length_b 12.443(1)
_cell_length_c 12.749(1)
_cod_original_formula_sum 'C16 H23 N1 O3'
_cod_database_code 1100527
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.07569(16) 0.84497(15) 0.38763(16)
N1 N 0.12051(13) 0.81032(13) 0.28044(13)
O1 O 0.21456(11) 0.91222(11) 0.16585(11)
C2 C 0.1678(2) 1.02119(17) 0.17327(19)
C3 C 0.10769(19) 0.98527(16) 0.32068(18)
C4 C 0.1970(2) 1.00189(17) 0.3679(2)
O2 O 0.16939(13) 0.89286(11) 0.48954(12)
C5 C 0.15029(16) 0.79624(15) 0.46572(17)
C6 C 0.09324(15) 0.67741(15) 0.59717(16)
O3 O 0.30497(11) 0.62540(12) 0.56554(13)
C7 C 0.18697(17) 0.64090(17) 0.65330(17)
C8 C 0.06626(17) 0.57754(16) 0.57059(18)
C9 C -0.02646(17) 0.69259(18) 0.70290(18)
C10 C 0.02257(16) 0.79659(17) 0.24829(17)
C11 C 0.06797(16) 0.75229(16) 0.14575(16)
C12 C 0.00133(19) 0.76911(19) 0.07608(19)
C13 C 0.0369(2) 0.7234(2) -0.0133(2)
C14 C 0.1396(2) 0.6613(2) -0.0356(2)
C15 C 0.20615(19) 0.64481(18) 0.03278(19)
C16 C 0.17031(17) 0.68950(16) 0.12330(17)
C17 C 0.42442(16) 0.15391(15) 0.60819(16)
N2 N 0.37891(13) 0.19322(13) 0.71231(13)
O4 O 0.27790(11) 0.09673(11) 0.82511(11)
C18 C 0.3201(2) -0.01680(17) 0.82663(19)
C19 C 0.39346(19) 0.01331(16) 0.68018(18)
C20 C 0.3178(2) -0.00968(18) 0.6222(2)
O5 O 0.34484(13) 0.09994(12) 0.50093(12)
C21 C 0.34824(16) 0.19554(16) 0.53200(17)
C22 C 0.39250(16) 0.32035(16) 0.40677(17)
O6 O 0.30673(12) 0.40836(12) 0.56192(13)
C23 C 0.41114(16) 0.41643(16) 0.44200(17)
C24 C 0.51700(18) 0.32085(18) 0.29412(18)
C25 C 0.29212(19) 0.3505(2) 0.3605(2)
C26 C 0.47585(16) 0.20082(17) 0.74875(17)
C27 C 0.43373(16) 0.24501(16) 0.85094(17)
C28 C 0.50081(19) 0.2220(2) 0.9216(2)
C29 C 0.4692(2) 0.2657(2) 1.0122(2)
C30 C 0.3698(2) 0.3317(2) 1.0351(2)
C31 C 0.30314(19) 0.35430(18) 0.96617(19)
C32 C 0.33494(17) 0.31167(17) 0.87456(17)
H1 H -0.01630 0.81790 0.44810
H2 H 0.10530 1.04580 0.13970
H3 H 0.23700 1.08960 0.12050
H4 H 0.03100 1.02490 0.34850
H5 H 0.28530 1.01280 0.30070
H6 H 0.18290 1.07420 0.38350
H7 H 0.23410 0.78400 0.40620
H8 H 0.300(3) 0.552(3) 0.568(3)
H9 H 0.20000 0.70450 0.67420
H10 H 0.15030 0.56350 0.73790
H11 H -0.00170 0.59610 0.54610
H12 H 0.04130 0.49860 0.65130
H13 H 0.14190 0.57390 0.49740
H14 H -0.08690 0.72230 0.66820
H15 H -0.00620 0.75160 0.72460
H16 H -0.06290 0.61360 0.78360
H17 H -0.00730 0.87630 0.21450
H18 H -0.04940 0.73800 0.33080
H19 H -0.06890 0.81230 0.09010
H20 H -0.00950 0.73460 -0.05980
H21 H 0.16410 0.63020 -0.09750
H22 H 0.27700 0.60250 0.01770
H23 H 0.21640 0.67700 0.17050
H24 H 0.51620 0.18160 0.54660
H25 H 0.24790 -0.08110 0.87460
H26 H 0.37440 -0.04530 0.87050
H27 H 0.47130 -0.02640 0.66210
H28 H 0.34320 -0.08000 0.60410
H29 H 0.22700 -0.02710 0.68520
H30 H 0.26070 0.19640 0.59550
H31 H 0.310(2) 0.344(2) 0.629(3)
H32 H 0.48780 0.40650 0.45320
H33 H 0.42390 0.49870 0.36720
H34 H 0.54420 0.40250 0.21690
H35 H 0.50580 0.26110 0.26850
H36 H 0.58070 0.29930 0.32490
H37 H 0.32160 0.42770 0.27740
H38 H 0.21490 0.35810 0.42930
H39 H 0.27530 0.28490 0.34520
H40 H 0.55030 0.25680 0.66730
H41 H 0.50150 0.11900 0.78400
H42 H 0.56870 0.17590 0.90740
H43 H 0.51620 0.25030 1.05920
H44 H 0.34780 0.36120 1.09800
H45 H 0.23470 0.39950 0.98150
H46 H 0.28830 0.32840 0.82710
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
|
1100528.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-09 16:48:05 +0200 (Wed, 09 Mar 2016) $
#$Revision: 178053 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100528.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100528
loop_
_publ_author_name
'Baskaran, Subramanian'
'Aurich, Hans G\"unter'
'Biesemeier, Frank'
'Harms, Klaus'
_publ_section_title
;
Effect of the substitution pattern on the oxidation of the isoxazolidine
moiety in bi- and tricyclic compounds
;
_journal_coden_ASTM TETRAB
_journal_issue 40
_journal_name_full Tetrahedron
_journal_page_first 12249
_journal_page_last 12264
_journal_paper_doi 10.1016/s0040-4020(98)00765-0
_journal_volume 54
_journal_year 1998
_chemical_formula_sum 'C16 H23 N O4'
_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 110.41(1)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 33.574(3)
_cell_length_b 5.649(1)
_cell_length_c 17.127(1)
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_original_formula_sum 'C16 H23 N1 O4'
_cod_database_code 1100528
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
O1 O 0.93617(8) 0.9849(4) 0.72140(12)
C1 C 0.89902(9) 0.8413(4) 0.69706(15)
C2 C 0.90151(8) 0.6901(4) 0.77345(15)
C3 C 0.94524(9) 0.7490(5) 0.83770(16)
C4 C 0.95472(11) 0.9912(6) 0.80966(18)
C5 C 0.89562(8) 0.7024(4) 0.61785(15)
C6 C 0.89480(14) 0.8811(5) 0.55038(17)
O2 O 0.88905(10) 0.7609(4) 0.47339(14)
C7 C 0.93339(14) 0.5366(7) 0.6330(2)
C8 C 0.85444(14) 0.5613(8) 0.5902(2)
N1 N 0.86653(7) 0.7519(3) 0.80422(13)
C9 C 0.84132(9) 0.5877(5) 0.81287(16)
C10 C 0.80565(8) 0.6162(5) 0.84110(14)
C11 C 0.79774(10) 0.8171(5) 0.88122(17)
C12 C 0.76225(11) 0.8248(6) 0.90451(19)
C13 C 0.73401(11) 0.6385(7) 0.88766(19)
C14 C 0.74117(10) 0.4400(6) 0.84772(19)
C15 C 0.77687(9) 0.4283(5) 0.82537(17)
O3 O 0.86371(6) 0.9760(3) 0.82072(13)
C16 C 0.94889(11) 0.7306(6) 0.92811(18)
O4 O 0.9525(3) 0.4777(14) 0.9474(5)
O5? O 0.98792(11) 0.7662(11) 0.9840(2)
H1 H 0.8716(10) 0.942(5) 0.6833(18)
H2 H 0.8987(7) 0.519(4) 0.7606(14)
H3 H 0.9655(9) 0.637(5) 0.8302(17)
H4 H 0.9845(10) 1.026(5) 0.8234(18)
H5 H 0.9428(10) 1.113(6) 0.833(2)
H6 H 0.9204(10) 0.978(5) 0.5680(19)
H7 H 0.8699(9) 0.997(5) 0.5416(17)
H8 H 0.88490 0.87650 0.41910
H9 H 0.9447(7) 0.431(4) 0.6879(16)
H10 H 0.9324(10) 0.440(6) 0.578(2)
H11 H 0.9569(18) 0.601(10) 0.654(3)
H12 H 0.8254(10) 0.665(6) 0.5732(19)
H13 H 0.8500(11) 0.499(6) 0.539(2)
H14 H 0.8543(10) 0.448(6) 0.632(2)
H15 H 0.8471(8) 0.438(5) 0.7966(16)
H16 H 0.8177(9) 0.943(5) 0.8916(18)
H17 H 0.7581(12) 0.966(7) 0.934(2)
H18 H 0.7073(12) 0.634(6) 0.905(2)
H19 H 0.7221(11) 0.295(6) 0.835(2)
H20 H 0.7823(8) 0.296(5) 0.8003(16)
H21 H 0.97380 0.81490 0.96360
H22? H 0.92390 0.79650 0.93610
H23 H 0.92970 0.84510 0.93830
H24? H 0.93940 0.57440 0.93730
H25? H 0.93020 0.42950 0.95080
H26? H 0.99920 0.87680 0.96880
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
|
1100529.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-09 16:48:05 +0200 (Wed, 09 Mar 2016) $
#$Revision: 178053 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100529.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100529
loop_
_publ_author_name
'Baskaran, Subramanian'
'Aurich, Hans G\"unter'
'Biesemeier, Frank'
'Harms, Klaus'
_publ_section_title
;
Effect of the substitution pattern on the oxidation of the isoxazolidine
moiety in bi- and tricyclic compounds
;
_journal_coden_ASTM TETRAB
_journal_issue 40
_journal_name_full Tetrahedron
_journal_page_first 12249
_journal_page_last 12264
_journal_paper_doi 10.1016/s0040-4020(98)00765-0
_journal_volume 54
_journal_year 1998
_chemical_formula_sum 'C19 H21 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 91.07(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 8.320(1)
_cell_length_b 7.893(1)
_cell_length_c 12.691(1)
_cod_original_sg_symbol_H-M 'P 21'
_cod_original_formula_sum 'C19 H21 N1 O3'
_cod_database_code 1100529
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 -1.2045(2) -0.4947(3) -0.19298(14)
C1 C -1.0696(3) -0.3936(4) -0.16432(18)
C2 C -0.9229(3) -0.4700(4) -0.22090(17)
C3 C -0.9958(3) -0.6141(4) -0.28865(19)
C4 C -1.1734(3) -0.5650(5) -0.2945(2)
C5 C -0.9201(4) -0.6449(4) -0.3950(2)
O2 O -0.9930(3) -0.7913(3) -0.43988(16)
O3 O -0.94343(19) -0.2483(3) -0.34533(13)
N1 N -0.8470(2) -0.3345(3) -0.28517(14)
C6 C -0.6912(3) -0.3089(4) -0.27667(18)
C7 C -0.5986(3) -0.1831(4) -0.33181(17)
C8 C -0.4313(3) -0.1858(4) -0.3102(2)
C9 C -0.3301(3) -0.0717(4) -0.3573(2)
C10 C -0.3917(4) 0.0483(4) -0.4268(2)
C11 C -0.5564(3) 0.0538(4) -0.4483(2)
C12 C -0.6592(3) -0.0609(4) -0.40175(19)
C13 C -1.0511(3) -0.3879(4) -0.04519(19)
C14 C -1.1952(3) -0.3149(4) 0.01044(18)
C15 C -1.2422(3) -0.3827(4) 0.1067(2)
C16 C -1.3733(3) -0.3173(4) 0.1595(2)
C17 C -1.4606(3) -0.1860(5) 0.1173(2)
C18 C -1.4149(3) -0.1143(5) 0.0223(2)
C19 C -1.2824(2) -0.1797(4) -0.0299(2)
H1 H -1.100(4) -0.276(6) -0.194(2)
H2 H -0.844(3) -0.511(4) -0.173(2)
H3 H -0.973(4) -0.721(5) -0.251(2)
H4 H -1.204(4) -0.483(6) -0.349(3)
H5 H -1.250(4) -0.660(6) -0.307(3)
H6 H -0.930(4) -0.551(7) -0.441(3)
H7 H -0.810(5) -0.684(6) -0.384(3)
H8 H -1.039(5) -0.764(6) -0.494(4)
H9 H -0.634(3) -0.384(4) -0.226(2)
H10 H -0.384(4) -0.281(5) -0.257(3)
H11 H -0.217(4) -0.085(6) -0.344(3)
H12 H -0.321(4) 0.128(6) -0.460(3)
H13 H -0.603(4) 0.142(6) -0.494(2)
H14 H -0.774(4) -0.049(5) -0.416(2)
H15 H -1.015(4) -0.509(5) -0.020(3)
H16 H -0.955(4) -0.325(6) -0.029(2)
H17 H -1.183(4) -0.477(5) 0.138(2)
H18 H -1.405(5) -0.361(7) 0.225(4)
H19 H -1.557(5) -0.129(7) 0.161(3)
H20 H -1.482(5) -0.018(6) -0.007(3)
H21 H -1.255(4) -0.126(6) -0.088(3)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
|
1100530.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-09 16:48:05 +0200 (Wed, 09 Mar 2016) $
#$Revision: 178053 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100530.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100530
loop_
_publ_author_name
'Baskaran, Subramanian'
'Aurich, Hans G\"unter'
'Biesemeier, Frank'
'Harms, Klaus'
_publ_section_title
;
Effect of the substitution pattern on the oxidation of the isoxazolidine
moiety in bi- and tricyclic compounds
;
_journal_coden_ASTM TETRAB
_journal_issue 40
_journal_name_full Tetrahedron
_journal_page_first 12249
_journal_page_last 12264
_journal_paper_doi 10.1016/s0040-4020(98)00765-0
_journal_volume 54
_journal_year 1998
_chemical_formula_sum 'C16 H25 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 7.984(1)
_cell_length_b 10.045(1)
_cell_length_c 18.978(2)
_cod_original_formula_sum 'C16 H25 N1 O3'
_cod_database_code 1100530
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 0.11050(13) 0.13411(10) 0.21617(5)
C1 C 0.20539(18) 0.17191(14) 0.15530(7)
C2 C 0.19818(19) 0.32435(14) 0.15609(7)
C3 C 0.0219(2) 0.35419(15) 0.18817(8)
C4 C -0.0296(2) 0.22174(17) 0.22007(10)
C5 C 0.37524(19) 0.09934(15) 0.15881(8)
C6 C 0.4755(2) 0.12153(19) 0.09123(10)
O2 O 0.53495(17) 0.25287(16) 0.08096(8)
C7 C 0.3408(3) -0.05078(19) 0.16225(13)
C8 C 0.4777(3) 0.1405(3) 0.22289(10)
N1 N 0.23674(16) 0.38265(11) 0.08736(6)
C9 C 0.2725(2) 0.52522(15) 0.09049(8)
C10 C 0.28085(19) 0.58670(13) 0.01782(7)
C11 C 0.1930(2) 0.70124(17) 0.00273(10)
C12 C 0.2017(3) 0.75933(19) -0.06304(10)
C13 C 0.2950(2) 0.70232(17) -0.11535(9)
C14 C 0.3824(2) 0.58730(16) -0.10161(8)
C15 C 0.3765(2) 0.52998(14) -0.03524(8)
C16 C -0.1085(2) 0.40434(19) 0.13648(10)
O3 O -0.12935(18) 0.31464(17) 0.08042(7)
H1 H 0.154(2) 0.1437(14) 0.1111(8)
H2 H 0.2721(19) 0.3593(13) 0.1876(7)
H3 H 0.031(2) 0.4197(15) 0.2242(8)
H4 H -0.126(3) 0.1815(18) 0.192(1)
H5 H -0.061(3) 0.2242(19) 0.2694(12)
H6 H 0.404(3) 0.0945(18) 0.0512(10)
H7 H 0.569(3) 0.064(2) 0.094(1)
H8 H 0.452(3) 0.300(2) 0.0750(12)
H9 H 0.281(3) -0.073(2) 0.2085(12)
H10 H 0.290(3) -0.084(2) 0.1197(12)
H11 H 0.440(3) -0.097(2) 0.1638(12)
H12 H 0.581(4) 0.081(2) 0.2251(13)
H13 H 0.416(3) 0.125(2) 0.2680(12)
H14 H 0.513(3) 0.228(2) 0.2216(11)
H15 H 0.164(2) 0.3657(16) 0.0594(9)
H16 H 0.187(3) 0.5793(19) 0.1194(10)
H17 H 0.382(3) 0.5389(19) 0.1178(10)
H18 H 0.132(3) 0.742(2) 0.0390(11)
H19 H 0.151(3) 0.844(2) -0.0713(12)
H20 H 0.296(3) 0.7408(18) -0.1617(10)
H21 H 0.444(3) 0.5451(16) -0.1401(10)
H22 H 0.437(2) 0.4493(18) -0.0262(8)
H23 H -0.234(2) 0.4137(18) 0.1555(9)
H24 H -0.078(3) 0.494(2) 0.121(1)
H25 H -0.253(5) 0.293(4) 0.0798(19)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
|
1100531.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 10:39:53 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176943 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100531.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100531
loop_
_publ_author_name
'Bach, Thorsten'
'Pelkmann, Christa'
'Harms, Klaus'
_publ_section_title
;
Facial diastereoselectivity in the [2+2]-photocycloaddition of chiral
vinylglycine-derived N,N-diallyl amines
;
_journal_coden_ASTM TELEAY
_journal_issue 11
_journal_name_full 'Tetrahedron Letters'
_journal_page_first 2103
_journal_page_last 2104
_journal_paper_doi 10.1016/s0040-4039(99)00158-6
_journal_volume 40
_journal_year 1999
_chemical_formula_sum 'C16 H19 N O2'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 95.339(16)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.9874(10)
_cell_length_b 17.461(2)
_cell_length_c 12.965(2)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_original_formula_sum 'C16 H19 N1 O2'
_cod_database_code 1100531
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 0.4778(4) 0.79032(14) 0.01783(17)
O1 O 0.3997(4) 0.79595(13) 0.18956(17)
C1 C 0.4552(5) 0.76191(17) 0.1146(2)
O2 O 0.4981(3) 0.68587(11) 0.11741(14)
C2 C 0.5627(4) 0.65994(16) 0.0162(2)
C3 C 0.6054(4) 0.73579(15) -0.0397(2)
H1 H 0.54040 0.73310 -0.11270
C4 C 0.8399(4) 0.77086(16) -0.0345(2)
H2 H 0.94690 0.75210 0.02270
C5 C 0.9384(5) 0.78089(16) -0.1405(2)
H3 H 1.10270 0.78210 -0.13550
H4 H 0.87850 0.74460 -0.19370
C6 C 0.8285(4) 0.86061(15) -0.1497(2)
H5 H 0.68150 0.85630 -0.19100
C7 C 0.7913(5) 0.85782(16) -0.0334(2)
H6 H 0.90800 0.88650 0.00980
C8 C 0.5564(5) 0.86873(16) 0.0034(2)
H7 H 0.56430 0.89750 0.06850
H8 H 0.45720 0.89580 -0.04880
C9 C 0.7600(5) 0.60710(17) 0.0371(2)
H9 H 0.71530 0.56270 0.07520
H10 H 0.88010 0.63380 0.07770
H11 H 0.81180 0.59070 -0.02810
C10 C 0.3624(5) 0.61938(17) -0.0387(2)
H12 H 0.31550 0.57820 0.00470
H13 H 0.40300 0.59840 -0.10370
H14 H 0.24010 0.65550 -0.05240
C11 C 0.9531(4) 0.92779(15) -0.1882(2)
C12 C 0.8719(5) 1.00158(16) -0.1772(2)
H15 H 0.73830 1.00870 -0.14570
C13 C 0.9821(5) 1.06451(17) -0.2113(2)
H16 H 0.92230 1.11380 -0.20430
C14 C 1.1810(5) 1.05490(18) -0.2558(2)
H17 H 1.25950 1.09780 -0.27730
C15 C 1.2639(5) 0.98228(17) -0.2686(2)
H18 H 1.39760 0.97560 -0.30020
C16 C 1.1515(4) 0.91919(16) -0.2352(2)
H19 H 1.20960 0.86990 -0.24430
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
|
1100532.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-07 03:40:21 +0200 (Mon, 07 Mar 2016) $
#$Revision: 177977 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100532.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100532
loop_
_publ_author_name
'Riese, Ulrike'
'Harms, Klaus'
'Pebler, J\"urgen'
'Dehnicke, Kurt'
_publ_section_title
;
Phosphaniminato-Cluster von Eisen. Die Kristallstrukturen von
[FeCl(NPEt~3~)]~4~, [Fe(C=C-SiMe~3~)(NPEt~3~)]~4~ und
[Fe~3~Cl~4~{NP(NMe~2~)~3~}~3~]
;
_journal_coden_ASTM ZAACAB
_journal_issue 5
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 746
_journal_page_last 754
_journal_paper_doi
10.1002/(sici)1521-3749(199905)625:5<746::aid-zaac746>3.0.co;2-h
_journal_volume 625
_journal_year 1999
_chemical_formula_sum 'C24 H60 Cl4 Fe4 N4 P4'
_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 115.904(7)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 20.8780(15)
_cell_length_b 10.9095(5)
_cell_length_c 19.5635(14)
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_database_code 1100532
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 x,-y,1/2+z
4 1/2+x,1/2-y,1/2+z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 -x,y,-1/2-z
8 -1/2-x,-1/2+y,-1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe1 Fe 0.45073(1) 0.33666(2) 0.17678(1)
P1 P 0.39557(2) 0.06117(5) 0.09963(3)
Cl1 Cl 0.39224(3) 0.46805(6) 0.07914(3)
N1 N 0.44269(8) 0.14918(15) 0.16770(8)
Fe2 Fe 0.55221(1) 0.15998(2) 0.22498(1)
P2 P 0.60734(2) 0.43928(5) 0.20237(3)
Cl2 Cl 0.61551(3) 0.03380(6) 0.18584(3)
N2 N 0.56042(8) 0.34611(14) 0.22391(8)
C1 C 0.39617(15) -0.0957(2) 0.13033(14)
H1 H 0.44470 -0.12910 0.14620
H2 H 0.38700 -0.09450 0.17590
H3? H 0.38090 -0.09500 0.17160
H4? H 0.35960 -0.14160 0.08730
C2 C 0.3440(3) -0.1831(4) 0.0735(2)
H5 H 0.34670 -0.17580 0.02490
H6 H 0.29560 -0.16300 0.06620
H7 H 0.35560 -0.26720 0.09250
C3? C 0.4580(7) -0.1599(14) 0.1553(8)
H8? H 0.44790 -0.24760 0.15560
H9? H 0.49000 -0.13340 0.20690
H10? H 0.48060 -0.14490 0.12150
C4 C 0.30335(10) 0.1084(2) 0.05363(11)
H11 H 0.30110 0.19470 0.03700
H12 H 0.27800 0.05760 0.00770
C5 C 0.26482(12) 0.0978(3) 0.10420(14)
H13 H 0.21640 0.13020 0.07710
H14 H 0.29070 0.14490 0.15090
H15 H 0.26270 0.01150 0.11700
C6 C 0.42560(11) 0.0543(2) 0.02568(11)
H16 H 0.47390 0.01780 0.04710
H17 H 0.39350 -0.00080 -0.01510
C7 C 0.42790(14) 0.1766(3) -0.00859(14)
H18 H 0.44430 0.16560 -0.04810
H19 H 0.46080 0.23110 0.03100
H20 H 0.38020 0.21280 -0.03100
C8 C 0.59579(15) 0.5953(2) 0.22568(15)
H21 H 0.54660 0.62120 0.19190
H22 H 0.60090 0.59690 0.27840
C9 C 0.6467(2) 0.6884(3) 0.2193(2)
H23 H 0.63550 0.76990 0.23220
H24 H 0.64170 0.68910 0.16710
H25 H 0.69560 0.66640 0.25430
C10 C 0.70134(10) 0.4045(3) 0.25076(13)
H26 H 0.70870 0.31830 0.23990
H27 H 0.72700 0.45740 0.22980
C11 C 0.73387(12) 0.4222(3) 0.33673(14)
H28 H 0.78410 0.39770 0.35920
H29 H 0.70810 0.37160 0.35800
H30 H 0.73030 0.50860 0.34830
C12 C 0.58524(12) 0.4403(2) 0.10174(12)
H31 H 0.53300 0.44860 0.07260
H32 H 0.60730 0.51340 0.09080
C13 C 0.60886(17) 0.3281(3) 0.07377(15)
H33 H 0.58990 0.33140 0.01830
H34 H 0.59110 0.25440 0.08850
H35 H 0.66100 0.32560 0.09640
N1F* N 0.55731(8) 0.14918(15) 0.33230(8)
Fe1F* Fe 0.54927(1) 0.33666(2) 0.32322(1)
Cl1F* Cl 0.60776(3) 0.46805(6) 0.42086(3)
N2F* N 0.43958(8) 0.34611(14) 0.27609(8)
Fe2F* Fe 0.44779(1) 0.15998(2) 0.27502(1)
P1F* P 0.60443(2) 0.06117(5) 0.40037(3)
C1F* C 0.60383(15) -0.0957(2) 0.36967(14)
H1F* H 0.55530 -0.12910 0.35380
H2F* H 0.61300 -0.09450 0.32410
C2F* C 0.6560(3) -0.1831(4) 0.4265(2)
H5F* H 0.65330 -0.17580 0.47510
H6F* H 0.70440 -0.16300 0.43380
H7F* H 0.64440 -0.26720 0.40750
C4F* C 0.69665(10) 0.1084(2) 0.44637(11)
H11F* H 0.69890 0.19470 0.46300
H12F* H 0.72200 0.05760 0.49230
C5F* C 0.73518(12) 0.0978(3) 0.39580(14)
H13F* H 0.78360 0.13020 0.42290
H14F* H 0.70930 0.14490 0.34910
H15F* H 0.73730 0.01150 0.38300
C6F* C 0.57440(11) 0.0543(2) 0.47432(11)
H16F* H 0.52610 0.01780 0.45290
H17F* H 0.60650 -0.00080 0.51510
C7F* C 0.57210(14) 0.1766(3) 0.50859(14)
H18F* H 0.55570 0.16560 0.54810
H19F* H 0.53920 0.23110 0.46900
H20F* H 0.61980 0.21280 0.53100
Cl2F* Cl 0.38449(3) 0.03380(6) 0.31416(3)
P2F* P 0.39266(2) 0.43928(5) 0.29763(3)
C8F* C 0.40421(15) 0.5953(2) 0.27432(15)
H21F* H 0.45340 0.62120 0.30810
H22F* H 0.39910 0.59690 0.22160
C9F* C 0.3533(2) 0.6884(3) 0.2807(2)
H23F* H 0.36450 0.76990 0.26780
H24F* H 0.35830 0.68910 0.33290
H25F* H 0.30440 0.66640 0.24570
C10F* C 0.29866(10) 0.4045(3) 0.24924(13)
H26F* H 0.29130 0.31830 0.26010
H27F* H 0.27300 0.45740 0.27020
C11F* C 0.26613(12) 0.4222(3) 0.16327(14)
H28F* H 0.21590 0.39770 0.14080
H29F* H 0.29190 0.37160 0.14200
H30F* H 0.26970 0.50860 0.15170
C12F* C 0.41476(12) 0.4403(2) 0.39826(12)
H31F* H 0.46700 0.44860 0.42740
H32F* H 0.39270 0.51340 0.40920
C13F* C 0.39114(17) 0.3281(3) 0.42623(15)
H33F* H 0.41010 0.33140 0.48170
H34F* H 0.40890 0.25440 0.41150
H35F* H 0.33900 0.32560 0.40360
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
Fe 1.15
N 0.68
P 1.05
|
1100533.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-07 03:40:21 +0200 (Mon, 07 Mar 2016) $
#$Revision: 177977 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100533.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100533
loop_
_publ_author_name
'Riese, Ulrike'
'Harms, Klaus'
'Pebler, J\"urgen'
'Dehnicke, Kurt'
_publ_section_title
;
Phosphaniminato-Cluster von Eisen. Die Kristallstrukturen von
[FeCl(NPEt~3~)]~4~, [Fe(C=C-SiMe~3~)(NPEt~3~)]~4~ und
[Fe~3~Cl~4~{NP(NMe~2~)~3~}~3~]
;
_journal_coden_ASTM ZAACAB
_journal_issue 5
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 746
_journal_page_last 754
_journal_paper_doi
10.1002/(sici)1521-3749(199905)625:5<746::aid-zaac746>3.0.co;2-h
_journal_volume 625
_journal_year 1999
_chemical_formula_sum 'C44 H96 Fe4 N4 P4 Si4'
_space_group_IT_number 13
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2yc'
_symmetry_space_group_name_H-M 'P 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 96.33(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 10.532(3)
_cell_length_b 13.185(4)
_cell_length_c 23.378(7)
_cod_original_sg_symbol_H-M 'P 2/c'
_cod_database_code 1100533
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,1/2+z
3 -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
Fe1 Fe 0.09498(10) 0.80581(8) 0.21158(5)
Fe2 Fe 0.09931(10) 0.95323(8) 0.29631(5)
N1 N 0.1022(5) 0.9622(4) 0.2094(2)
N2 N 0.1046(5) 0.7980(4) 0.2997(2)
P1 P 0.1800(2) 1.0312(2) 0.17128(11)
P2 P 0.1879(2) 0.7266(2) 0.34265(11)
Si1 Si 0.2875(3) 0.5157(2) 0.11732(13)
Si2 Si 0.2897(3) 1.2047(3) 0.44073(14)
C1 C 0.1895(8) 0.7079(6) 0.1670(3)
C2 C 0.2343(8) 0.6371(7) 0.1445(4)
C3 C 0.1902(8) 1.0435(7) 0.3556(4)
C4 C 0.2357(9) 1.1032(8) 0.3908(4)
C5 C 0.1485(13) 0.4393(9) 0.0924(7)
H1 H 0.09850 0.47380 0.06100
H2 H 0.09670 0.42930 0.12380
H3 H 0.17630 0.37400 0.07930
C6 C 0.3903(11) 0.5329(8) 0.0594(4)
H4 H 0.34380 0.56980 0.02780
H5 H 0.41540 0.46710 0.04590
H6 H 0.46590 0.57090 0.07390
C7 C 0.3777(13) 0.4423(9) 0.1769(5)
H7 H 0.32440 0.43270 0.20780
H8 H 0.45420 0.47930 0.19140
H9 H 0.40150 0.37670 0.16260
C8 C 0.4140(13) 1.1583(16) 0.4962(6)
H10 H 0.37930 1.10440 0.51800
H11 H 0.44240 1.21360 0.52190
H12 H 0.48580 1.13260 0.47790
C9 C 0.1549(12) 1.2496(10) 0.4775(5)
H13 H 0.12390 1.19460 0.49980
H14 H 0.08670 1.27260 0.44920
H15 H 0.18280 1.30520 0.50300
C10 C 0.355(2) 1.3046(13) 0.3995(7)
H16 H 0.42610 1.27790 0.38080
H17 H 0.38540 1.35960 0.42500
H18 H 0.28970 1.32960 0.37060
C11 C 0.1356(18) 0.9897(14) 0.0942(6)
H19 H 0.17310 0.92230 0.09050
H20 H 0.04260 0.98050 0.08930
C12 C 0.161(2) 1.0379(19) 0.0542(9)
H21 H 0.13140 1.00260 0.01880
H22 H 0.25320 1.04660 0.05650
H23 H 0.12050 1.10380 0.05450
C13 C 0.1386(13) 1.1608(8) 0.1716(6)
H24 H 0.18370 1.19630 0.14310
H25 H 0.04680 1.16740 0.15980
C14 C 0.1694(19) 1.2117(10) 0.2289(6)
H26 H 0.14340 1.28230 0.22590
H27 H 0.26060 1.20790 0.24040
H28 H 0.12400 1.17790 0.25740
C15 C 0.3485(9) 1.0103(12) 0.1879(6)
H29 H 0.36890 1.01370 0.22970
H30 H 0.36770 0.94120 0.17590
C16 C 0.4373(14) 1.0830(16) 0.1607(9)
H31 H 0.52540 1.06460 0.17260
H32 H 0.42200 1.15170 0.17300
H33 H 0.42090 1.07890 0.11910
C17 C 0.3554(13) 0.7281(12) 0.3344(9)
H34 H 0.39800 0.70260 0.37100
H35 H 0.36700 0.67560 0.30580
C18 C 0.4184(16) 0.7978(17) 0.3220(11)
H36 H 0.50550 0.77540 0.31990
H37 H 0.41780 0.85030 0.35100
H38 H 0.38350 0.82470 0.28500
C19 C 0.1407(17) 0.5918(9) 0.3281(9)
H39 H 0.10540 0.57300 0.36370
H40 H 0.06590 0.59940 0.29950
C20 C 0.177(3) 0.5253(18) 0.316(2)
H41 H 0.12550 0.46990 0.32840
H42 H 0.26400 0.51820 0.33440
H43 H 0.17670 0.52370 0.27480
C21 C 0.1588(18) 0.7566(16) 0.4159(5)
H44 H 0.16500 0.83050 0.41960
H45 H 0.06950 0.73900 0.41910
C22 C 0.220(3) 0.722(2) 0.4573(9)
H46 H 0.18830 0.74930 0.49170
H47 H 0.30870 0.74040 0.45700
H48 H 0.21110 0.64900 0.45700
N1C* N -0.1022(5) 0.9622(4) 0.2906(2)
Fe1C* Fe -0.09498(10) 0.80581(8) 0.28842(5)
N2C* N -0.1046(5) 0.7980(4) 0.2003(2)
C1C* C -0.1895(8) 0.7079(6) 0.3330(3)
C2C* C -0.2343(8) 0.6371(7) 0.3555(4)
Si1C* Si -0.2875(3) 0.5157(2) 0.38268(13)
C5C* C -0.1485(13) 0.4393(9) 0.4076(7)
H1C* H -0.09850 0.47380 0.43900
H2C* H -0.09670 0.42930 0.37620
H3C* H -0.17630 0.37400 0.42070
C6C* C -0.3903(11) 0.5329(8) 0.4406(4)
H4C* H -0.34380 0.56980 0.47220
H5C* H -0.41540 0.46710 0.45410
H6C* H -0.46590 0.57090 0.42610
C7C* C -0.3777(13) 0.4423(9) 0.3231(5)
H7C* H -0.32440 0.43270 0.29220
H8C* H -0.45420 0.47930 0.30860
H9C* H -0.40150 0.37670 0.33740
Fe2C* Fe -0.09931(10) 0.95323(8) 0.20369(5)
P1C* P -0.1800(2) 1.0312(2) 0.32872(11)
C11C* C -0.1356(18) 0.9897(14) 0.4058(6)
H19C* H -0.17310 0.92230 0.40950
H20C* H -0.04260 0.98050 0.41070
C12C* C -0.161(2) 1.0379(19) 0.4458(9)
H21C* H -0.13140 1.00260 0.48120
H22C* H -0.25320 1.04660 0.44350
H23C* H -0.12050 1.10380 0.44550
C13C* C -0.1386(13) 1.1608(8) 0.3284(6)
H24C* H -0.18370 1.19630 0.35690
H25C* H -0.04680 1.16740 0.34020
C14C* C -0.1694(19) 1.2117(10) 0.2711(6)
H26C* H -0.14340 1.28230 0.27410
H27C* H -0.26060 1.20790 0.25960
H28C* H -0.12400 1.17790 0.24260
C15C* C -0.3485(9) 1.0103(12) 0.3121(6)
H29C* H -0.36890 1.01370 0.27030
H30C* H -0.36770 0.94120 0.32410
C16C* C -0.4373(14) 1.0830(16) 0.3393(9)
H31C* H -0.52540 1.06460 0.32740
H32C* H -0.42200 1.15170 0.32700
H33C* H -0.42090 1.07890 0.38090
C3C* C -0.1902(8) 1.0435(7) 0.1444(4)
C4C* C -0.2357(9) 1.1032(8) 0.1092(4)
Si2C* Si -0.2897(3) 1.2047(3) 0.05927(14)
C8C* C -0.4140(13) 1.1583(16) 0.0038(6)
H10C* H -0.37930 1.10440 -0.01800
H11C* H -0.44240 1.21360 -0.02190
H12C* H -0.48580 1.13260 0.02210
C9C* C -0.1549(12) 1.2496(10) 0.0225(5)
H13C* H -0.12390 1.19460 0.00020
H14C* H -0.08670 1.27260 0.05080
H15C* H -0.18280 1.30520 -0.00300
C10C* C -0.355(2) 1.3046(13) 0.1005(7)
H16C* H -0.42610 1.27790 0.11920
H17C* H -0.38540 1.35960 0.07500
H18C* H -0.28970 1.32960 0.12940
P2C* P -0.1879(2) 0.7266(2) 0.15735(11)
C17C* C -0.3554(13) 0.7281(12) 0.1656(9)
H34C* H -0.39800 0.70260 0.12900
H35C* H -0.36700 0.67560 0.19420
C18C* C -0.4184(16) 0.7978(17) 0.1780(11)
H36C* H -0.50550 0.77540 0.18010
H37C* H -0.41780 0.85030 0.14900
H38C* H -0.38350 0.82470 0.21500
C19C* C -0.1407(17) 0.5918(9) 0.1719(9)
H39C* H -0.10540 0.57300 0.13630
H40C* H -0.06590 0.59940 0.20050
C20C* C -0.177(3) 0.5253(18) 0.184(2)
H41C* H -0.12550 0.46990 0.17160
H42C* H -0.26400 0.51820 0.16560
H43C* H -0.17670 0.52370 0.22520
C21C* C -0.1588(18) 0.7566(16) 0.0841(5)
H44C* H -0.16500 0.83050 0.08040
H45C* H -0.06950 0.73900 0.08090
C22C* C -0.220(3) 0.722(2) 0.0427(9)
H46C* H -0.18830 0.74930 0.00830
H47C* H -0.30870 0.74040 0.04300
H48C* H -0.21110 0.64900 0.04300
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Fe 1.18
N 0.68
P 1.05
Si 1.20
|
1100534.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-07 03:40:21 +0200 (Mon, 07 Mar 2016) $
#$Revision: 177977 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100534.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100534
loop_
_publ_author_name
'Riese, Ulrike'
'Harms, Klaus'
'Pebler, J\"urgen'
'Dehnicke, Kurt'
_publ_section_title
;
Phosphaniminato-Cluster von Eisen. Die Kristallstrukturen von
[FeCl(NPEt~3~)]~4~, [Fe(C=C-SiMe~3~)(NPEt~3~)]~4~ und
[Fe~3~Cl~4~{NP(NMe~2~)~3~}~3~]
;
_journal_coden_ASTM ZAACAB
_journal_issue 5
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 746
_journal_page_last 754
_journal_paper_doi
10.1002/(sici)1521-3749(199905)625:5<746::aid-zaac746>3.0.co;2-h
_journal_volume 625
_journal_year 1999
_chemical_formula_sum 'C21 H57 Cl4 Fe3 N12 P3'
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 91.389(8)
_cell_angle_beta 100.733(14)
_cell_angle_gamma 105.794(19)
_cell_formula_units_Z 2
_cell_length_a 10.1172(13)
_cell_length_b 12.057(3)
_cell_length_c 17.312(2)
_cod_database_code 1100534
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
Fe1 Fe 0.48591(6) 0.74129(6) 0.19766(3)
P1 P 0.21529(12) 0.81135(11) 0.09480(6)
Cl1 Cl 0.60121(14) 0.77303(14) 0.09675(7)
N1 N 0.3041(4) 0.7849(3) 0.1750(2)
Fe2 Fe 0.38882(7) 0.87572(6) 0.28022(4)
P2 P 0.72192(13) 0.90951(12) 0.34363(7)
Cl2 Cl 0.35981(16) 1.05248(13) 0.29511(8)
N2 N 0.5750(4) 0.8544(4) 0.2877(2)
Cl3 Cl 0.25939(14) 0.74562(13) 0.35555(7)
Fe3 Fe 0.23151(7) 0.63190(7) 0.23089(4)
Cl4 Cl 0.00643(16) 0.52712(16) 0.20138(10)
P3 P 0.43057(14) 0.46943(12) 0.25031(8)
N3 N 0.4012(4) 0.5870(4) 0.2266(2)
N4 N 0.2192(4) 0.7294(4) 0.0189(2)
N5 N 0.2736(4) 0.9457(4) 0.0755(2)
N6 N 0.0502(4) 0.7917(4) 0.0978(2)
N7 N 0.7194(5) 0.9718(5) 0.4281(2)
N8 N 0.8029(5) 0.8099(5) 0.3726(3)
N9 N 0.8250(5) 1.0015(4) 0.2985(3)
N10 N 0.4920(7) 0.4731(5) 0.3453(3)
N11 N 0.2957(6) 0.3552(5) 0.2388(4)
N12 N 0.5409(9) 0.4382(6) 0.2040(4)
C1 C 0.2047(7) 0.6075(5) 0.0224(3)
H1 H 0.14290 0.56540 -0.02590
H2 H 0.16440 0.58010 0.06810
H3 H 0.29710 0.59390 0.02750
C2 C 0.2515(9) 0.7715(6) -0.0544(3)
H4 H 0.17740 0.72890 -0.09830
H5 H 0.34130 0.76020 -0.06070
H6 H 0.25750 0.85400 -0.05430
C3 C 0.1846(7) 1.0090(7) 0.0316(5)
H7 H 0.23000 1.04820 -0.00950
H8 H 0.16980 1.06650 0.06760
H9 H 0.09400 0.95500 0.00720
C4 C 0.4214(5) 1.0095(5) 0.0932(3)
H10 H 0.44680 1.04810 0.04670
H11 H 0.47780 0.95590 0.10730
H12 H 0.43910 1.06740 0.13740
C5 C -0.0691(6) 0.7158(6) 0.0433(4)
H13 H -0.13200 0.76060 0.01990
H14 H -0.11980 0.65430 0.07170
H15 H -0.03600 0.68150 0.00140
C6 C 0.0141(7) 0.8451(7) 0.1640(4)
H16 H -0.05730 0.88420 0.14440
H17 H 0.09800 0.90170 0.19420
H18 H -0.02270 0.78550 0.19810
C7 C 0.7204(8) 1.0944(7) 0.4300(4)
H19 H 0.74910 1.12830 0.48460
H20 H 0.62630 1.10010 0.40780
H21 H 0.78670 1.13630 0.39880
C8 C 0.6321(9) 0.9068(9) 0.4784(4)
H22 H 0.67170 0.93620 0.53350
H23 H 0.62830 0.82500 0.47200
H24 H 0.53720 0.91530 0.46370
C9 C 0.8987(9) 0.8170(8) 0.4503(4)
H25 H 0.99370 0.82340 0.44210
H26 H 0.86580 0.74720 0.47720
H27 H 0.89980 0.88510 0.48270
C10 C 0.8093(6) 0.7227(6) 0.3186(4)
H28 H 0.77130 0.64660 0.33720
H29 H 0.90700 0.73250 0.31440
H30 H 0.75400 0.72840 0.26670
C11 C 0.7761(7) 1.0652(6) 0.2349(4)
H31 H 0.83790 1.07450 0.19670
H32 H 0.77700 1.14150 0.25620
H33 H 0.68040 1.02280 0.20870
C12 C 0.9766(6) 1.0409(7) 0.3287(4)
H34 H 1.02540 1.05350 0.28440
H35 H 1.00590 0.98220 0.36030
H36 H 1.00010 1.11360 0.36160
C13 C 0.4933(18) 0.3661(9) 0.3876(6)
H37 H 0.52400 0.38700 0.44450
H38 H 0.55800 0.32910 0.36910
H39 H 0.39870 0.31240 0.37690
C14 C 0.5217(7) 0.5710(5) 0.3986(3)
H40 H 0.61600 0.58460 0.43080
H41 H 0.45300 0.55780 0.43290
H42 H 0.51680 0.63860 0.36920
C15 C 0.234(2) 0.2930(13) 0.1675(8)
H43 H 0.20850 0.21020 0.17530
H44 H 0.29970 0.30940 0.13150
H45 H 0.14930 0.31500 0.14480
C16 C 0.2007(11) 0.3319(8) 0.2930(8)
H46 H 0.10600 0.32830 0.26500
H47 H 0.23140 0.39370 0.33570
H48 H 0.20050 0.25780 0.31510
C17 C 0.6385(12) 0.3650(11) 0.2445(8)
H49 H 0.59870 0.28370 0.22440
H50 H 0.64520 0.37160 0.30170
H51 H 0.73210 0.39430 0.23250
C18 C 0.5899(12) 0.4840(8) 0.1396(5)
H52 H 0.69220 0.51460 0.15320
H53 H 0.54850 0.54640 0.12330
H54 H 0.56390 0.42350 0.09620
C19? C 0.498(3) 0.2984(18) 0.1721(15)
H55? H 0.44870 0.28800 0.11680
H56? H 0.43610 0.25230 0.20410
H57? H 0.58280 0.27310 0.17650
C20 C 0.104(3) 0.5022(17) 0.4717(15)
H58 H 0.18090 0.50870 0.44530
C21 C -0.020(3) 0.4789(16) 0.4323(11)
H59 H -0.03620 0.46110 0.37640
C22 C 0.122(3) 0.512(2) 0.5375(19)
H60 H 0.21270 0.51990 0.56910
C22A* C -0.122(3) 0.488(2) 0.4625(19)
C20A* C -0.104(3) 0.4978(17) 0.5283(15)
H58A* H -0.18090 0.49130 0.55470
C21A* C 0.020(3) 0.5211(16) 0.5677(11)
H59A* H 0.03620 0.53890 0.62360
H60A* H -0.21270 0.48010 0.43090
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.65
H 0.19
Cl 0.99
Fe 1.11
N 0.68
P 1.05
|
1100535.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-09 16:42:38 +0200 (Wed, 09 Mar 2016) $
#$Revision: 178052 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100535.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100535
loop_
_publ_author_name
'Bach, Thorsten'
'Schr\"oder, J\"urgen'
'Brandl, Trixie'
'Hecht, J\"urgen'
'Harms, Klaus'
_publ_section_title
;
Facial diastereoselectivity in the photocycloaddition of chiral
N-acyl enamines to benzaldehyde
;
_journal_coden_ASTM TETRAB
_journal_issue 18
_journal_name_full Tetrahedron
_journal_page_first 4507
_journal_page_last 4520
_journal_paper_doi 10.1016/s0040-4020(98)00161-6
_journal_volume 54
_journal_year 1998
_chemical_formula_sum 'C19 H23 N O2'
_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 117.06(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 9.772(1)
_cell_length_b 9.876(1)
_cell_length_c 10.106(1)
_cod_original_sg_symbol_H-M 'P 21'
_cod_original_formula_sum 'C19 H23 N1 O2'
_cod_database_code 1100535
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 -0.7951(3) 0.9684(2) 0.7366(2)
H1 H -0.8671(20) 1.0365(19) 0.6546(23)
C2 C -0.6416(3) 0.9698(4) 0.7326(3)
H2 H -0.6548(7) 0.9358(24) 0.6385(12)
H3 H -0.5698(9) 0.9136(21) 0.8110(18)
H4 H -0.6031(14) 1.0608(5) 0.7458(28)
C3 C -0.8758(2) 0.8328(2) 0.7011(2)
C4 C -0.8073(3) 0.7138(3) 0.6905(3)
H5 H -0.7064(3) 0.7152(3) 0.7049(3)
C5 C -0.8866(4) 0.5924(3) 0.6590(3)
H6 H -0.8386(4) 0.5134(3) 0.6518(3)
C6 C -1.0335(4) 0.5876(3) 0.6384(3)
H7 H -1.0856(4) 0.5054(3) 0.6191(3)
C7 C -1.1054(3) 0.7054(4) 0.6464(3)
H8 H -1.2067(3) 0.7029(4) 0.6311(3)
C8 C -1.0274(3) 0.8265(3) 0.6770(3)
H9 H -1.0770(3) 0.9054(3) 0.6816(3)
N1 N -0.7767(2) 1.0214(2) 0.8813(2)
C9 C -0.8210(4) 1.1471(3) 0.8955(3)
O1 O -0.7924(4) 1.1943(2) 1.0192(3)
C10 C -0.9091(5) 1.2330(3) 0.7599(5)
H10 H -0.9997(22) 1.1855(15) 0.6922(17)
H11 H -0.8457(15) 1.2517(30) 0.7122(23)
H12 H -0.9379(35) 1.3166(15) 0.7888(6)
C11 C -0.7012(2) 0.9288(3) 1.0102(2)
H13 H -0.6811(7) 0.8453(27) 0.9701(13)
C12 C -0.5437(3) 0.9781(4) 1.1283(3)
H14 H -0.4850(3) 0.9000(4) 1.1830(3)
H15 H -0.4895(3) 1.0182(4) 1.0780(3)
O2 O -0.5469(3) 1.0721(3) 1.2300(2)
H16 H -0.6236(44) 1.1198(48) 1.1892(21)
C13 C -0.8106(3) 0.8893(3) 1.0745(2)
H17 H -0.8197(3) 0.9646(3) 1.1316(2)
H18 H -0.9117(3) 0.8715(3) 0.9935(2)
C14 C -0.7562(2) 0.7661(3) 1.1726(2)
C15 C -0.7872(3) 0.6376(3) 1.1122(3)
H19 H -0.8426(3) 0.6276(3) 1.0097(3)
C16 C -0.7379(3) 0.5241(3) 1.2004(4)
H20 H -0.7603(3) 0.4383(3) 1.1578(4)
C17 C -0.6549(3) 0.5382(5) 1.3530(4)
H21 H -0.6223(3) 0.4619(5) 1.4134(4)
C18 C -0.6207(3) 0.6658(5) 1.4151(3)
H22 H -0.5639(3) 0.6753(5) 1.5175(3)
C19 C -0.6701(3) 0.7791(4) 1.3265(2)
H23 H -0.6460(3) 0.8648(4) 1.3692(2)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
|
1100536.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-09 16:42:38 +0200 (Wed, 09 Mar 2016) $
#$Revision: 178052 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100536.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100536
loop_
_publ_author_name
'Bach, Thorsten'
'Schr\"oder, J\"urgen'
'Brandl, Trixie'
'Hecht, J\"urgen'
'Harms, Klaus'
_publ_section_title
;
Facial diastereoselectivity in the photocycloaddition of chiral
N-acyl enamines to benzaldehyde
;
_journal_coden_ASTM TETRAB
_journal_issue 18
_journal_name_full Tetrahedron
_journal_page_first 4507
_journal_page_last 4520
_journal_paper_doi 10.1016/s0040-4020(98)00161-6
_journal_volume 54
_journal_year 1998
_chemical_formula_sum 'C18 H19 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 6.470(1)
_cell_length_b 13.708(1)
_cell_length_c 17.352(1)
_cod_original_formula_sum 'C18 H19 N1 O3'
_cod_database_code 1100536
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 0.1259(3) 0.70548(12) 0.91363(12)
H1 H 0.002(5) 0.739(2) 0.9027(19)
N1 N 0.4988(3) 0.91294(13) 0.90349(12)
C1 C 0.2946(4) 0.76676(17) 0.93468(17)
H2 H 0.428(4) 0.7249(19) 0.9347(16)
H3 H 0.264(4) 0.7904(18) 0.9893(17)
O2 O 0.8181(3) 0.94184(12) 0.94604(11)
C2 C 0.3255(4) 0.85143(16) 0.87808(15)
H4 H 0.198(4) 0.8915(17) 0.8811(14)
O3 O 0.7715(3) 0.81165(13) 0.87101(13)
C3 C 0.3463(5) 0.81806(17) 0.79411(15)
H5 H 0.496(4) 0.7826(19) 0.7881(15)
H6 H 0.218(4) 0.7789(19) 0.7830(16)
C4 C 0.3366(4) 0.90419(16) 0.73956(14)
C5 C 0.1479(4) 0.94841(19) 0.72533(16)
H7 H 0.021(4) 0.9226(19) 0.7481(16)
C6 C 0.1368(5) 1.0334(2) 0.68144(17)
H8 H -0.004(5) 1.060(2) 0.6705(16)
C7 C 0.3134(5) 1.0748(2) 0.65316(16)
H9 H 0.312(4) 1.127(2) 0.6195(17)
C8 C 0.5019(5) 1.0310(2) 0.66491(17)
H10 H 0.631(4) 1.054(2) 0.6481(16)
C9 C 0.5137(4) 0.94503(18) 0.70909(16)
H11 H 0.658(4) 0.9131(18) 0.7191(15)
C10 C 0.6946(4) 0.88252(17) 0.90393(16)
C11 C 0.6909(5) 1.0226(2) 0.9726(2)
H12 H 0.724(4) 1.080(2) 0.9351(17)
H13 H 0.733(4) 1.031(2) 1.0229(19)
C12 C 0.4701(4) 0.98983(18) 0.96243(17)
H14 H 0.416(4) 0.9657(19) 1.0102(17)
C13 C 0.3280(4) 1.07273(16) 0.93935(15)
C14 C 0.2019(4) 1.11440(18) 0.99496(17)
H15 H 0.194(4) 1.0887(18) 1.0476(16)
C15 C 0.0813(4) 1.1958(2) 0.9777(2)
H16 H -0.009(4) 1.218(2) 1.0163(19)
C16 C 0.0852(4) 1.2340(2) 0.9046(2)
H17 H -0.011(4) 1.283(2) 0.8873(18)
C17 C 0.2074(5) 1.1931(2) 0.84830(19)
H18 H 0.211(4) 1.217(2) 0.7931(19)
C18 C 0.3324(5) 1.11272(18) 0.86569(17)
H19 H 0.429(4) 1.085(2) 0.8267(17)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
|
1100537.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-09 16:42:38 +0200 (Wed, 09 Mar 2016) $
#$Revision: 178052 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100537.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100537
loop_
_publ_author_name
'Bach, Thorsten'
'Schr\"oder, J\"urgen'
'Brandl, Trixie'
'Hecht, J\"urgen'
'Harms, Klaus'
_publ_section_title
;
Facial diastereoselectivity in the photocycloaddition of chiral
N-acyl enamines to benzaldehyde
;
_journal_coden_ASTM TETRAB
_journal_issue 18
_journal_name_full Tetrahedron
_journal_page_first 4507
_journal_page_last 4520
_journal_paper_doi 10.1016/s0040-4020(98)00161-6
_journal_volume 54
_journal_year 1998
_chemical_formula_sum 'C19 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 6.373(1)
_cell_length_b 14.800(1)
_cell_length_c 17.892(1)
_cod_original_formula_sum 'C19 H21 N1 O3'
_cod_database_code 1100537
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 0.8496(4) 0.29730(16) 0.89571(16)
C1 C 0.6834(6) 0.2456(2) 0.9262(2)
H1 H 0.55220 0.27750 0.91850
H2 H 0.70450 0.23940 0.97960
C2 C 0.6674(5) 0.1524(2) 0.89146(19)
H3 H 0.79450 0.11910 0.90540
C3 C 0.6565(6) 0.1533(2) 0.80620(19)
H4 H 0.52940 0.18400 0.79070
H5 H 0.77510 0.18690 0.78670
C4 C 0.6584(6) 0.0595(2) 0.77371(18)
C5 C 0.4795(7) 0.0214(3) 0.7430(2)
H6 H 0.35550 0.05440 0.74150
C6 C 0.4845(8) -0.0660(3) 0.7144(3)
H7 H 0.36340 -0.09130 0.69430
C7 C 0.6667(9) -0.1149(3) 0.7157(2)
H8 H 0.66990 -0.17290 0.69560
C8 C 0.8440(8) -0.0787(3) 0.7466(2)
H9 H 0.96710 -0.11230 0.74820
C9 C 0.8403(6) 0.0079(3) 0.7754(2)
H10 H 0.96170 0.03200 0.79620
C10 C 0.6406(7) 0.0129(2) 1.0292(2)
H11 H 0.58200 0.05370 1.06610
H12 H 0.78120 0.03340 1.01720
C11 C 0.6503(7) -0.0820(2) 1.0613(2)
C12 C 0.7987(7) -0.1432(3) 1.0362(3)
H13 H 0.89400 -0.12590 0.99950
C13 C 0.8068(9) -0.2301(3) 1.0653(3)
H14 H 0.90990 -0.26980 1.04880
C14 C 0.6664(10) -0.2578(3) 1.1174(3)
H15 H 0.67270 -0.31620 1.13650
C15 C 0.5154(10) -0.1991(3) 1.1416(2)
H16 H 0.41630 -0.21790 1.17640
C16 C 0.5103(9) -0.1117(3) 1.1142(2)
H17 H 0.40910 -0.07200 1.13220
C17 C 0.2874(5) 0.1256(2) 0.91102(19)
N1 N 0.4869(4) 0.10409(17) 0.92486(16)
O2 O 0.2175(4) 0.19082(18) 0.87896(15)
C18 C 0.5067(6) 0.0143(2) 0.9596(2)
H18 H 0.55760 -0.03000 0.92320
C19 C 0.2762(7) -0.0037(4) 0.9791(4)
H19 H 0.23640 -0.06440 0.96450
H20 H 0.25340 0.00290 1.03250
O3 O 0.1570(4) 0.06116(18) 0.93900(15)
H21 H 0.969(11) 0.258(4) 0.890(4)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
|
1100538.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-03 01:39:12 +0200 (Thu, 03 Mar 2016) $
#$Revision: 177130 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100538.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100538
loop_
_publ_author_name
'Grebe, Jutta'
'Geiseler, Gertraud'
'Harms, Klaus'
'Dehnicke, Kurt'
_publ_section_title
;
Donor-Akzeptor-Komplexe von Halogenidionen mit 1.4-Diiodtetrafluorbenzol /
Donor-Acceptor Complexes of Halide Ions with 1,4-Diiodotetrafluorobenzene
;
_journal_coden_ASTM ZNBSEN
_journal_issue 1
_journal_name_full
;
Zeitschrift f\"ur Naturforschung, B: A Journal of Chemical Sciences
;
_journal_page_first 77
_journal_page_last 86
_journal_paper_doi 10.1515/znb-1999-0116
_journal_volume 54
_journal_year 1999
_chemical_formula_sum 'C58 H48 Cl10 F4 I2 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 91.84(1)
_cell_angle_beta 106.60(1)
_cell_angle_gamma 99.84(1)
_cell_formula_units_Z 1
_cell_length_a 10.902(1)
_cell_length_b 12.062(1)
_cell_length_c 12.428(1)
_cod_database_code 1100538
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
I1 I 0.22632(2) 0.81735(2) 0.04865(2)
P1 P 0.20685(9) 1.36081(7) 0.51001(7)
Cl1 Cl 0.43459(9) 0.66616(8) 0.09226(7)
Cl2 Cl 0.14343(13) 1.33336(12) -0.05384(11)
Cl3 Cl 0.31876(14) 1.23074(16) 0.11676(15)
Cl4 Cl -0.22129(16) -0.11180(15) -0.77752(15)
Cl5 Cl -0.41369(19) 0.03003(14) -0.7841(2)
F1 F 0.0045(3) 0.8610(2) -0.1734(2)
F2 F 0.1637(3) 1.0004(2) 0.2098(2)
C1 C 0.0904(4) 0.9257(3) 0.0194(3)
C2 C 0.0823(4) 0.9981(3) 0.1045(3)
C3 C 0.0047(4) 0.9293(3) -0.0860(3)
C4 C 0.3059(4) 1.3414(4) 0.0276(4)
H1 H 0.33720 1.41420 0.07300
H2 H 0.36050 1.33680 -0.02220
C5 C -0.3629(6) -0.0686(4) -0.8603(5)
H3 H -0.34530 -0.03510 -0.92650
H4 H -0.43300 -0.13480 -0.88700
C6 C 0.3303(3) 1.2789(3) 0.5097(3)
C7 C 0.3177(4) 1.2148(4) 0.4102(3)
H5 H 0.24740 1.21650 0.34580
C8 C 0.4084(4) 1.1489(4) 0.4064(4)
H6 H 0.39900 1.10460 0.33980
C9 C 0.5127(4) 1.1482(4) 0.4999(4)
H7 H 0.57520 1.10440 0.49660
C10 C 0.5259(4) 1.2111(4) 0.5984(4)
H8 H 0.59690 1.20930 0.66210
C11 C 0.4350(4) 1.2771(4) 0.6040(3)
H9 H 0.44440 1.32020 0.67120
C12 C 0.2657(3) 1.4774(3) 0.6164(3)
C13 C 0.3096(4) 1.4580(3) 0.7297(3)
H10 H 0.31300 1.38400 0.75050
C14 C 0.3482(4) 1.5477(3) 0.8115(3)
H11 H 0.37770 1.53470 0.88800
C15 C 0.3435(4) 1.6566(3) 0.7813(3)
H12 H 0.36850 1.71720 0.83720
C16 C 0.3019(4) 1.6766(3) 0.6681(4)
H13 H 0.30080 1.75090 0.64760
C17 C 0.2622(4) 1.5871(3) 0.5854(3)
H14 H 0.23300 1.60030 0.50900
C18 C 0.1612(4) 1.4128(3) 0.3738(3)
C19 C 0.2593(4) 1.4739(4) 0.3367(3)
H15 H 0.34670 1.48330 0.38130
C20 C 0.2288(5) 1.5210(4) 0.2341(4)
H16 H 0.29510 1.56250 0.20920
C21 C 0.1009(5) 1.5065(4) 0.1692(3)
H17 H 0.07980 1.53880 0.10000
C22 C 0.0019(4) 1.4441(4) 0.2054(3)
H18 H -0.08500 1.43280 0.15960
C23 C 0.0318(4) 1.3992(3) 0.3078(3)
H19 H -0.03490 1.35950 0.33340
C24 C 0.0684(3) 1.2716(3) 0.5339(3)
C25 C 0.0199(4) 1.3001(4) 0.6214(3)
H20 H 0.05660 1.36840 0.66660
C26 C -0.0828(4) 1.2272(4) 0.6411(4)
H21 H -0.11430 1.24550 0.70110
C27 C -0.1385(4) 1.1290(4) 0.5741(4)
H22 H -0.20750 1.07990 0.58880
C28 C -0.0941(4) 1.1010(4) 0.4843(4)
H23 H -0.13430 1.03430 0.43720
C29 C 0.0101(4) 1.1725(3) 0.4652(3)
H24 H 0.04150 1.15370 0.40530
C3A* C -0.0047(4) 1.0707(3) 0.0860(3)
F1A* F -0.0045(3) 1.1390(2) 0.1734(2)
C1A* C -0.0904(4) 1.0743(3) -0.0194(3)
I1A* I -0.22632(2) 1.18265(2) -0.04865(2)
C2A* C -0.0823(4) 1.0019(3) -0.1045(3)
F2A* F -0.1637(3) 0.9996(2) -0.2098(2)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
F 0.64
I 1.40
P 1.05
|
1100539.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-03 01:39:12 +0200 (Thu, 03 Mar 2016) $
#$Revision: 177130 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100539.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100539
loop_
_publ_author_name
'Grebe, Jutta'
'Geiseler, Gertraud'
'Harms, Klaus'
'Dehnicke, Kurt'
_publ_section_title
;
Donor-Akzeptor-Komplexe von Halogenidionen mit 1.4-Diiodtetrafluorbenzol /
Donor-Acceptor Complexes of Halide Ions with 1,4-Diiodotetrafluorobenzene
;
_journal_coden_ASTM ZNBSEN
_journal_issue 1
_journal_name_full
;
Zeitschrift f\"ur Naturforschung, B: A Journal of Chemical Sciences
;
_journal_page_first 77
_journal_page_last 86
_journal_paper_doi 10.1515/znb-1999-0116
_journal_volume 54
_journal_year 1999
_chemical_formula_sum 'C56 H44 Br2 Cl4 F4 I2 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 65.52(1)
_cell_angle_beta 65.74(1)
_cell_angle_gamma 89.02(1)
_cell_formula_units_Z 1
_cell_length_a 11.297(2)
_cell_length_b 11.839(1)
_cell_length_c 12.934(1)
_cod_database_code 1100539
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
I1 I 0.95595(3) 0.81252(3) 0.35250(3)
Br1 Br 0.91987(6) 1.08723(6) 0.22196(6)
P1 P 0.51948(13) 1.34128(12) 0.25010(12)
F1 F 0.9043(4) 0.5609(4) 0.3259(4)
F2 F 1.0525(4) 0.6735(3) 0.5689(4)
Cl1 Cl 0.7092(2) 1.0393(2) 0.0269(2)
Cl2 Cl 0.7449(3) 0.7837(2) 0.1498(2)
C1 C 0.9791(5) 0.6245(5) 0.4436(5)
C2 C 0.9536(6) 0.5324(6) 0.4120(5)
C3 C 1.0247(6) 0.5875(5) 0.5334(5)
C4 C 0.8212(6) 0.9421(7) 0.0575(7)
H1 H 0.89310 0.95250 -0.02290
H2 H 0.85960 0.96780 0.10170
C5 C 0.5406(5) 1.2395(5) 0.3877(5)
C6 C 0.6659(5) 1.2350(5) 0.3833(5)
H3 H 0.74130 1.28530 0.30810
C7 C 0.6777(6) 1.1549(6) 0.4922(6)
H4 H 0.76190 1.15050 0.48970
C8 C 0.5684(6) 1.0827(5) 0.6023(5)
H5 H 0.57760 1.02990 0.67540
C9 C 0.4455(6) 1.0873(6) 0.6063(5)
H6 H 0.37040 1.03770 0.68230
C10 C 0.4310(6) 1.1642(6) 0.4998(5)
H7 H 0.34640 1.16570 0.50300
C11 C 0.4176(5) 1.2534(5) 0.2221(5)
C12 C 0.2839(5) 1.2087(6) 0.3061(5)
H8 H 0.24590 1.22820 0.37490
C13 C 0.2078(6) 1.1359(6) 0.2879(6)
H9 H 0.11800 1.10490 0.34540
C14 C 0.2620(6) 1.1079(5) 0.1860(6)
H10 H 0.20970 1.05720 0.17490
C15 C 0.3925(6) 1.1545(5) 0.1014(5)
H11 H 0.42910 1.13630 0.03170
C16 C 0.4711(5) 1.2280(5) 0.1172(5)
H12 H 0.56000 1.26080 0.05760
C17 C 0.4382(5) 1.4657(5) 0.2764(5)
C18 C 0.4626(7) 1.5139(6) 0.3485(6)
H13 H 0.51540 1.47690 0.38920
C19 C 0.4093(7) 1.6159(6) 0.3603(7)
H14 H 0.42460 1.64730 0.41050
C20 C 0.3342(6) 1.6722(6) 0.2994(6)
H15 H 0.30090 1.74370 0.30540
C21 C 0.3076(6) 1.6239(6) 0.2296(6)
H16 H 0.25390 1.66110 0.19000
C22 C 0.3593(5) 1.5214(5) 0.2173(5)
H17 H 0.34120 1.48910 0.16910
C23 C 0.6785(5) 1.4095(5) 0.1142(5)
C24 C 0.7192(6) 1.5407(5) 0.0454(5)
H18 H 0.66370 1.59420 0.06970
C25 C 0.8414(6) 1.5907(5) -0.0582(5)
H19 H 0.86960 1.67870 -0.10460
C26 C 0.9222(6) 1.5119(6) -0.0939(5)
H20 H 1.00460 1.54660 -0.16550
C27 C 0.8829(5) 1.3822(6) -0.0252(5)
H21 H 0.93920 1.32930 -0.04990
C28 C 0.7624(5) 1.3303(5) 0.0789(5)
H22 H 0.73640 1.24220 0.12610
C3A* C 0.9753(6) 0.4125(5) 0.4666(5)
F2A* F 0.9475(4) 0.3265(3) 0.4311(4)
C1A* C 1.0209(5) 0.3755(5) 0.5564(5)
I1A* I 1.04405(3) 0.18748(3) 0.64750(3)
C2A* C 1.0464(6) 0.4676(6) 0.5880(5)
F1A* F 1.0957(4) 0.4391(4) 0.6741(4)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Br 1.21
Cl 0.99
F 0.64
I 1.40
P 1.05
|
1100540.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-03 01:39:12 +0200 (Thu, 03 Mar 2016) $
#$Revision: 177130 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100540.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100540
loop_
_publ_author_name
'Grebe, Jutta'
'Geiseler, Gertraud'
'Harms, Klaus'
'Dehnicke, Kurt'
_publ_section_title
;
Donor-Akzeptor-Komplexe von Halogenidionen mit 1.4-Diiodtetrafluorbenzol /
Donor-Acceptor Complexes of Halide Ions with 1,4-Diiodotetrafluorobenzene
;
_journal_coden_ASTM ZNBSEN
_journal_issue 1
_journal_name_full
;
Zeitschrift f\"ur Naturforschung, B: A Journal of Chemical Sciences
;
_journal_page_first 77
_journal_page_last 86
_journal_paper_doi 10.1515/znb-1999-0116
_journal_volume 54
_journal_year 1999
_chemical_formula_sum 'C10 H12 Cl F4 I2 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 96.38(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.148(1)
_cell_length_b 24.057(3)
_cell_length_c 9.308(1)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_original_formula_sum 'C10 H12 Cl1 F4 I2 N1'
_cod_database_code 1100540
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,1/2+z
3 -x,-y,-z
4 -1/2-x,-1/2+y,-1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
I1 I 0.34028(4) 0.09660(1) 0.42449(4)
I2 I -0.23543(4) 0.09819(1) 0.19073(3)
F1 F 0.0221(5) 0.09932(11) 0.6385(4)
F2 F 0.2445(4) -0.02785(13) 0.3095(3)
F3 F -0.3060(4) -0.03203(12) 0.1266(3)
F4 F 0.1213(5) 0.10666(10) 0.0138(4)
Cl1 Cl 0.59887(17) 0.19712(5) 0.35554(14)
N1 N -0.4122(5) 0.21854(16) -0.1810(4)
C1 C 0.1416(6) 0.03803(18) 0.4720(5)
C2 C 0.0121(6) 0.04991(18) 0.5688(5)
C3 C 0.1254(6) -0.01315(19) 0.4043(5)
C4 C 0.0594(6) 0.05393(18) 0.0089(5)
C5 C -0.0968(7) 0.03938(19) 0.0745(5)
C6 C -0.1553(6) -0.01508(18) 0.0645(5)
C7 C -0.2430(7) 0.1832(2) -0.1987(7)
H1 H -0.25630 0.16680 -0.29450
H2 H -0.23290 0.15400 -0.12650
H3 H -0.13060 0.20610 -0.18650
C8 C -0.5830(8) 0.1835(2) -0.1965(7)
H4 H -0.69210 0.20630 -0.18440
H5 H -0.57100 0.15460 -0.12340
H6 H -0.59800 0.16670 -0.29170
C9 C -0.4273(8) 0.2629(2) -0.2920(5)
H7 H -0.53680 0.28570 -0.28130
H8 H -0.44010 0.24620 -0.38740
H9 H -0.31500 0.28580 -0.27990
C10 C -0.3892(8) 0.2452(2) -0.0351(5)
H10 H -0.49530 0.26960 -0.02570
H11 H -0.27360 0.26660 -0.02380
H12 H -0.38390 0.21670 0.03890
C3B* C -0.1254(6) 0.01315(19) 0.5957(5)
F2B* F -0.2445(4) 0.02785(13) 0.6905(3)
C1B* C -0.1416(6) -0.03803(18) 0.5280(5)
I1B* I -0.34028(4) -0.09660(1) 0.57551(4)
C2B* C -0.0121(6) -0.04991(18) 0.4312(5)
F1B* F -0.0221(5) -0.09932(11) 0.3615(4)
C6B C 0.1553(6) 0.01508(18) -0.0645(5)
F3B F 0.3060(4) 0.03203(12) -0.1266(3)
C5B C 0.0968(7) -0.03938(19) -0.0745(5)
I2B I 0.23543(4) -0.09819(1) -0.19073(3)
C4B C -0.0594(6) -0.05393(18) -0.0089(5)
F4B F -0.1213(5) -0.10666(10) -0.0138(4)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
F 0.64
I 1.40
N 0.68
|
1100541.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-03 01:39:12 +0200 (Thu, 03 Mar 2016) $
#$Revision: 177130 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100541.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100541
loop_
_publ_author_name
'Grebe, Jutta'
'Geiseler, Gertraud'
'Harms, Klaus'
'Dehnicke, Kurt'
_publ_section_title
;
Donor-Akzeptor-Komplexe von Halogenidionen mit 1.4-Diiodtetrafluorbenzol /
Donor-Acceptor Complexes of Halide Ions with 1,4-Diiodotetrafluorobenzene
;
_journal_coden_ASTM ZNBSEN
_journal_issue 1
_journal_name_full
;
Zeitschrift f\"ur Naturforschung, B: A Journal of Chemical Sciences
;
_journal_page_first 77
_journal_page_last 86
_journal_paper_doi 10.1515/znb-1999-0116
_journal_volume 54
_journal_year 1999
_chemical_formula_sum 'C12 H15 Br F4 I2 N2'
_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 102.81(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 14.008(1)
_cell_length_b 16.699(2)
_cell_length_c 7.959(1)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_original_formula_sum 'C12 H15 Br1 F4 I2 N2'
_cod_database_code 1100541
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 0.17397(2) 0.29538(2) 0.01221(4)
I2 I -0.17192(3) 0.03507(2) -0.46930(5)
Br1 Br 0.34425(4) 0.42010(3) 0.21415(7)
F1 F -0.0274(2) 0.32394(18) -0.2554(5)
F2 F -0.1569(3) 0.2254(2) -0.4444(5)
F3 F 0.0234(2) 0.00396(18) -0.1770(5)
F4 F 0.1535(2) 0.1028(2) 0.0128(4)
N1 N 0.4754(3) 0.1270(2) 0.2622(5)
N2 N -0.3515(4) 0.1792(4) -0.1823(7)
C1 C 0.0665(4) 0.2165(3) -0.1167(6)
C2 C -0.0142(4) 0.2444(3) -0.2314(7)
C3 C -0.0807(4) 0.1934(3) -0.3317(7)
C4 C -0.0700(4) 0.1110(3) -0.3163(6)
C5 C 0.0096(4) 0.0832(3) -0.1976(7)
C6 C 0.0769(4) 0.1343(3) -0.0988(6)
C7 C 0.4117(6) 0.1989(5) 0.2385(12)
H1 H 0.36680 0.19650 0.12660
H2 H 0.45180 0.24660 0.24520
H3 H 0.37470 0.20050 0.32810
C8 C 0.5398(5) 0.1264(4) 0.4386(7)
H4 H 0.49980 0.12890 0.52350
H5 H 0.58320 0.17240 0.45220
H6 H 0.57840 0.07770 0.45480
C9 C 0.4157(5) 0.0527(4) 0.2369(9)
H7 H 0.37320 0.05300 0.12270
H8 H 0.37630 0.05010 0.32280
H9 H 0.45860 0.00650 0.24870
C10 C 0.5382(2) 0.1296(3) 0.1333(4)
H10 H 0.49710 0.12720 0.01790
H11 H 0.58260 0.08430 0.15110
H12 H 0.57560 0.17890 0.14690
C11 C -0.2946(3) 0.1389(3) -0.1000(4)
C12 C -0.2224(3) 0.0879(3) 0.0042(4)
H13 H -0.213(7) 0.113(6) 0.137(14)
H14 H -0.195(7) 0.044(6) -0.059(14)
H15 H -0.252(7) 0.052(6) 0.045(14)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Br 1.21
F 0.64
I 1.40
N 0.68
|
1100542.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-03 01:39:12 +0200 (Thu, 03 Mar 2016) $
#$Revision: 177130 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100542.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100542
loop_
_publ_author_name
'Grebe, Jutta'
'Geiseler, Gertraud'
'Harms, Klaus'
'Dehnicke, Kurt'
_publ_section_title
;
Donor-Akzeptor-Komplexe von Halogenidionen mit 1.4-Diiodtetrafluorbenzol /
Donor-Acceptor Complexes of Halide Ions with 1,4-Diiodotetrafluorobenzene
;
_journal_coden_ASTM ZNBSEN
_journal_issue 1
_journal_name_full
;
Zeitschrift f\"ur Naturforschung, B: A Journal of Chemical Sciences
;
_journal_page_first 77
_journal_page_last 86
_journal_paper_doi 10.1515/znb-1999-0116
_journal_volume 54
_journal_year 1999
_chemical_formula_sum 'C70 H48 Br2 Cl8 F12 I6 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 21.060(4)
_cell_length_b 15.668(3)
_cell_length_c 24.458(4)
_cod_database_code 1100542
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 0.18359(3) 0.18166(4) 0.34391(3)
I2 I -0.07735(3) 0.16630(4) 0.16468(3)
I3 I 0.39579(3) 0.34030(5) 0.45413(3)
F1 F 0.1665(3) 0.1126(4) 0.2216(2)
F2 F 0.0679(3) 0.1052(4) 0.1542(2)
F3 F -0.0603(3) 0.2409(4) 0.2860(2)
F4 F 0.0378(3) 0.2468(4) 0.3542(2)
F5 F 0.4148(3) 0.5383(4) 0.4208(2)
F6 F 0.5057(3) 0.3422(4) 0.5447(2)
P1 P -0.14324(11) -0.05390(15) 0.33296(9)
Br1 Br 0.30577(6) 0.18283(10) 0.41990(6)
Cl1 Cl 0.51760(19) 0.8832(3) 0.4642(2)
Cl2 Cl 0.63309(19) 0.9264(2) 0.40693(16)
Cl3 Cl 0.36511(18) 0.9221(3) 0.40152(15)
Cl4 Cl 0.27812(17) 0.9351(2) 0.49091(13)
C1 C 0.1054(5) 0.1803(6) 0.2903(4)
C2 C 0.1091(5) 0.1460(6) 0.2392(4)
C3 C 0.0596(5) 0.1410(6) 0.2035(4)
C4 C 0.0010(5) 0.1717(6) 0.2180(4)
C5 C -0.0045(5) 0.2070(6) 0.2692(4)
C6 C 0.0461(5) 0.2106(6) 0.3039(4)
C7 C 0.4585(5) 0.4346(7) 0.4830(4)
C8 C 0.4563(5) 0.5187(8) 0.4603(4)
C9 C 0.5028(5) 0.4198(7) 0.5216(4)
C10 C -0.1344(4) -0.1215(6) 0.3913(4)
C11 C -0.0929(5) -0.1908(6) 0.3918(4)
H1 H -0.06770 -0.20200 0.36090
C12 C -0.0885(5) -0.2427(6) 0.4364(4)
H2 H -0.06030 -0.28920 0.43590
C13 C -0.1244(5) -0.2280(7) 0.4817(4)
H3 H -0.12010 -0.26300 0.51270
C14 C -0.1673(5) -0.1610(7) 0.4819(4)
H4 H -0.19340 -0.15200 0.51260
C15 C -0.1722(4) -0.1074(7) 0.4376(4)
H5 H -0.20090 -0.06140 0.43830
C16 C -0.2061(4) -0.0914(5) 0.2892(4)
C17 C -0.2298(4) -0.1730(6) 0.2965(4)
H6 H -0.21390 -0.20890 0.32410
C18 C -0.2787(5) -0.2004(6) 0.2612(4)
H7 H -0.29620 -0.25510 0.26550
C19 C -0.3004(5) -0.1489(7) 0.2214(5)
H8 H -0.33240 -0.16900 0.19790
C20 C -0.2769(5) -0.0669(7) 0.2140(4)
H9 H -0.29290 -0.03150 0.18620
C21 C -0.2295(4) -0.0385(6) 0.2483(4)
H10 H -0.21300 0.01680 0.24400
C22 C -0.1639(4) 0.0515(6) 0.3562(3)
C23 C -0.2268(4) 0.0714(6) 0.3667(4)
H11 H -0.25870 0.03190 0.35770
C24 C -0.2431(5) 0.1459(7) 0.3897(4)
H12 H -0.28620 0.15810 0.39620
C25 C -0.1974(5) 0.2047(7) 0.4037(4)
H13 H -0.20920 0.25610 0.42070
C26 C -0.1337(5) 0.1882(6) 0.3928(4)
H14 H -0.10240 0.22880 0.40120
C27 C -0.1175(5) 0.1110(6) 0.3694(4)
H15 H -0.07460 0.09850 0.36240
C28 C -0.0699(4) -0.0558(5) 0.2962(3)
C29 C -0.0683(4) -0.0657(5) 0.2398(4)
H16 H -0.10630 -0.07100 0.21990
C30 C -0.0106(4) -0.0676(6) 0.2132(4)
H17 H -0.00960 -0.07660 0.17520
C31 C 0.0455(5) -0.0567(6) 0.2410(4)
H18 H 0.08410 -0.05590 0.22170
C32 C 0.0454(4) -0.0470(6) 0.2969(4)
H19 H 0.08370 -0.04160 0.31620
C33 C -0.0122(4) -0.0453(6) 0.3242(4)
H20 H -0.01270 -0.03690 0.36230
C34 C 0.5928(6) 0.9267(10) 0.4695(6)
H21 H 0.61740 0.89410 0.49630
H22 H 0.58940 0.98560 0.48280
C35 C 0.2856(6) 0.9388(10) 0.4217(5)
H23 H 0.27110 0.99450 0.40840
H24 H 0.25850 0.89480 0.40520
C9D* C 0.4972(5) 0.5802(7) 0.4784(4)
F6D* F 0.4943(3) 0.6578(4) 0.4553(2)
C7D* C 0.5415(5) 0.5654(7) 0.5170(4)
I3D* I 0.60421(3) 0.65970(5) 0.54587(3)
C8D* C 0.5437(5) 0.4813(8) 0.5397(4)
F5D* F 0.5852(3) 0.4617(4) 0.5792(2)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Br 1.21
Cl 0.99
F 0.64
I 1.40
P 1.05
|
1100543.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-03 01:39:12 +0200 (Thu, 03 Mar 2016) $
#$Revision: 177130 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100543.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100543
loop_
_publ_author_name
'Grebe, Jutta'
'Geiseler, Gertraud'
'Harms, Klaus'
'Dehnicke, Kurt'
_publ_section_title
;
Donor-Akzeptor-Komplexe von Halogenidionen mit 1.4-Diiodtetrafluorbenzol /
Donor-Acceptor Complexes of Halide Ions with 1,4-Diiodotetrafluorobenzene
;
_journal_coden_ASTM ZNBSEN
_journal_issue 1
_journal_name_full
;
Zeitschrift f\"ur Naturforschung, B: A Journal of Chemical Sciences
;
_journal_page_first 77
_journal_page_last 86
_journal_paper_doi 10.1515/znb-1999-0116
_journal_volume 54
_journal_year 1999
_chemical_formula_sum 'C66 H40 F12 I8 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 65.47(1)
_cell_angle_beta 82.07(1)
_cell_angle_gamma 83.62(1)
_cell_formula_units_Z 1
_cell_length_a 11.509(1)
_cell_length_b 12.789(1)
_cell_length_c 12.929(2)
_cod_database_code 1100543
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
I1 I 0.15882(4) -0.53034(3) 1.06825(4)
I2 I 0.16012(4) -0.03806(4) 0.55470(4)
I3 I 0.17708(5) 0.20880(4) 0.30461(4)
I4 I 0.33238(5) 0.36487(5) -0.61142(4)
P1 P 0.30283(15) -0.14750(14) 0.16061(14)
F1 F 0.1850(6) -0.3094(4) 0.6106(4)
F2 F 0.1820(5) -0.4957(4) 0.8065(4)
F3 F 0.1164(5) -0.2603(4) 1.0109(3)
F4 F 0.1177(5) -0.0742(4) 0.8156(4)
F5 F 0.5893(5) 0.4596(7) -0.6860(5)
F6 F 0.2809(5) 0.4421(8) -0.4010(6)
C1 C 0.1531(6) -0.1864(5) 0.7062(5)
C2 C 0.1702(7) -0.2955(6) 0.7088(6)
C3 C 0.1660(6) -0.3919(5) 0.8097(6)
C4 C 0.1526(6) -0.3841(6) 0.9148(5)
C5 C 0.1337(6) -0.2742(6) 0.9119(5)
C6 C 0.1358(6) -0.1785(5) 0.8115(5)
C7 C 0.1782(6) -0.2239(6) 0.2473(5)
C8 C 0.1605(7) -0.3344(6) 0.2591(6)
H1 H 0.21370 -0.37100 0.22080
C9 C 0.0637(8) -0.3898(7) 0.3279(7)
H2 H 0.05010 -0.46370 0.33500
C10 C -0.0117(7) -0.3380(9) 0.3852(7)
H3 H -0.07520 -0.37810 0.43410
C11 C 0.0026(8) -0.2290(8) 0.3734(7)
H4 H -0.05240 -0.19360 0.41150
C12 C 0.0985(7) -0.1706(7) 0.3052(7)
H5 H 0.10990 -0.09610 0.29790
C13 C 0.2505(6) -0.0044(5) 0.0730(6)
C14 C 0.2975(7) 0.0924(6) 0.0715(7)
H6 H 0.35700 0.08490 0.11760
C15 C 0.2534(7) 0.2006(7) -0.0006(9)
H7 H 0.28360 0.26670 -0.00240
C16 C 0.1688(7) 0.2132(7) -0.0678(8)
H8 H 0.14050 0.28750 -0.11470
C17 C 0.1226(7) 0.1176(7) -0.0687(7)
H9 H 0.06510 0.12680 -0.11730
C18 C 0.1630(6) 0.0081(6) 0.0036(6)
H10 H 0.13120 -0.05740 0.00550
C19 C 0.3762(6) -0.2175(6) 0.0718(6)
C20 C 0.3807(7) -0.1629(7) -0.0452(7)
H11 H 0.34300 -0.08960 -0.07970
C21 C 0.4422(7) -0.2172(8) -0.1136(7)
H12 H 0.44410 -0.18080 -0.19360
C22 C 0.4988(8) -0.3225(8) -0.0632(9)
H13 H 0.54120 -0.35790 -0.10880
C23 C 0.4940(7) -0.3775(7) 0.0542(9)
H14 H 0.53120 -0.45120 0.08830
C24 C 0.4349(7) -0.3247(6) 0.1219(7)
H15 H 0.43450 -0.36120 0.20180
C25 C 0.4096(6) -0.1413(7) 0.2484(7)
C26 C 0.5258(8) -0.1399(9) 0.2118(8)
H16 H 0.55200 -0.14910 0.14380
C27 C 0.6045(8) -0.1251(9) 0.2732(9)
H17 H 0.68470 -0.12320 0.24630
C28 C 0.5696(8) -0.1130(8) 0.3732(8)
H18 H 0.62420 -0.10530 0.41700
C29 C 0.4524(10) -0.1126(18) 0.4064(13)
H19 H 0.42530 -0.10090 0.47300
C30 C 0.3715(9) -0.1288(16) 0.3452(11)
H20 H 0.29110 -0.13110 0.37150
C31 C 0.4309(7) 0.4471(8) -0.5462(7)
C32 C 0.5434(7) 0.4782(8) -0.5928(8)
C33 C 0.3895(7) 0.4715(9) -0.4525(8)
C33A* C 0.6105(7) 0.5285(9) -0.5475(8)
F6A* F 0.7191(5) 0.5579(8) -0.5990(6)
C31A* C 0.5691(7) 0.5529(8) -0.4538(7)
I4A* I 0.66762(5) 0.63513(5) -0.38858(4)
C32A* C 0.4566(7) 0.5218(8) -0.4072(8)
F5A* F 0.4107(5) 0.5404(7) -0.3140(5)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
F 0.64
I 1.40
P 1.05
|
1100544.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-03 01:39:12 +0200 (Thu, 03 Mar 2016) $
#$Revision: 177130 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100544.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100544
loop_
_publ_author_name
'Grebe, Jutta'
'Geiseler, Gertraud'
'Harms, Klaus'
'Dehnicke, Kurt'
_publ_section_title
;
Donor-Akzeptor-Komplexe von Halogenidionen mit 1.4-Diiodtetrafluorbenzol /
Donor-Acceptor Complexes of Halide Ions with 1,4-Diiodotetrafluorobenzene
;
_journal_coden_ASTM ZNBSEN
_journal_issue 1
_journal_name_full
;
Zeitschrift f\"ur Naturforschung, B: A Journal of Chemical Sciences
;
_journal_page_first 77
_journal_page_last 86
_journal_paper_doi 10.1515/znb-1999-0116
_journal_volume 54
_journal_year 1999
_chemical_formula_sum 'C26 H24 F12 I8 N2'
_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 12.105(5)
_cell_length_b 14.290(6)
_cell_length_c 24.703(12)
_cod_database_code 1100544
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 0.35023(4) 2.06239(3) -0.20014(2)
I2 I 0.12006(4) 1.95269(3) 0.05190(2)
I3 I 0.01383(4) 1.88621(3) 0.17816(2)
I4 I -0.01952(4) 1.69231(3) 0.08746(2)
F1 F 0.2013(3) 1.8906(3) -0.15816(15)
F2 F 0.1112(3) 1.8521(2) -0.06298(16)
F3 F 0.2539(3) 2.1329(3) 0.00866(14)
F4 F 0.3439(4) 2.1721(3) -0.08766(17)
F5 F -0.0981(3) 1.6588(3) -0.03553(17)
F6 F 0.0815(4) 1.4874(3) 0.10170(16)
N1 N 0.6518(4) 2.2851(4) -0.1847(2)
C1 C 0.2758(5) 2.0325(4) -0.1254(3)
C2 C 0.2161(5) 1.9517(4) -0.1174(3)
C3 C 0.1710(5) 1.9306(4) -0.0679(3)
C4 C 0.1837(5) 1.9894(4) -0.0244(2)
C5 C 0.2402(5) 2.0718(4) -0.0327(2)
C6 C 0.2856(5) 2.0920(4) -0.0817(3)
C7 C 0.5382(7) 2.3171(6) -0.1945(5)
H1 H 0.53680 2.38490 -0.19590
H2 H 0.49070 2.29550 -0.16540
H3 H 0.51210 2.29200 -0.22870
C8 C 0.6989(11) 2.3286(10) -0.1381(5)
H4 H 0.73610 2.38590 -0.14880
H5 H 0.75180 2.28640 -0.12150
H6 H 0.64090 2.34320 -0.11230
C9 C 0.7202(10) 2.3028(7) -0.2312(5)
H7 H 0.73910 2.36870 -0.23240
H8 H 0.68040 2.28580 -0.26380
H9 H 0.78720 2.26580 -0.22860
C10 C 0.6514(8) 2.1801(5) -0.1772(4)
H10 H 0.72480 2.15920 -0.16710
H11 H 0.62970 2.15020 -0.21080
H12 H 0.59940 2.16350 -0.14890
C11 C -0.0488(5) 1.5803(4) -0.0170(3)
C12 C -0.0093(5) 1.5769(4) 0.0352(3)
C13 C 0.0407(6) 1.4950(5) 0.0515(3)
C13D* C -0.0407(6) 1.5050(5) -0.0515(3)
F6D* F -0.0815(4) 1.5126(3) -0.10170(16)
C12D* C 0.0093(5) 1.4231(4) -0.0352(3)
I4D* I 0.01952(4) 1.30769(3) -0.08746(2)
C11D* C 0.0488(5) 1.4197(4) 0.0170(3)
F5D* F 0.0981(3) 1.3412(3) 0.03553(17)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
F 0.64
I 1.40
N 0.68
|
1100545.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-06 19:47:57 +0200 (Sun, 06 Mar 2016) $
#$Revision: 177959 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100545.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100545
loop_
_publ_author_name
'Elschenbroich, Christoph'
'Voss, Steffen'
'Schiemann, Olav'
'Lippek, Andrea'
'Harms, Klaus'
_publ_section_title
;
\h^1^-Coordination of Phosphinine to Chromium, Molybdenum, and Tungsten
;
_journal_coden_ASTM ORGND7
_journal_issue 20
_journal_name_full Organometallics
_journal_page_first 4417
_journal_page_last 4424
_journal_paper_doi 10.1021/om9804879
_journal_volume 17
_journal_year 1998
_chemical_formula_sum 'C30 H30 Mo P6'
_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 108.40(1)
_cell_angle_beta 95.72(1)
_cell_angle_gamma 90.54(1)
_cell_formula_units_Z 4
_cell_length_a 9.171(1)
_cell_length_b 18.282(2)
_cell_length_c 19.142(2)
_cod_original_formula_sum 'C30 H30 Mo1 P6'
_cod_database_code 1100545
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
Mo1 Mo -0.02919(5) 0.27204(3) -0.25206(3)
P1 P 0.10435(16) 0.20709(9) -0.17722(8)
C1 C 0.2263(7) 0.1355(4) -0.2026(4)
H1 H 0.24110 0.11600 -0.25290
C2 C 0.3044(8) 0.1048(5) -0.1539(5)
H2 H 0.36800 0.06530 -0.17350
C3 C 0.2962(9) 0.1271(5) -0.0802(5)
H3 H 0.35560 0.10360 -0.05120
C4 C 0.2026(9) 0.1838(5) -0.0457(4)
H4 H 0.19950 0.19580 0.00560
C5 C 0.1139(7) 0.2235(4) -0.0831(3)
H5 H 0.05540 0.26160 -0.05550
P2 P 0.09114(15) 0.38951(9) -0.17497(8)
C6 C 0.1871(6) 0.4564(4) -0.1999(3)
H6 H 0.19360 0.44650 -0.25070
C7 C 0.2554(7) 0.5233(4) -0.1520(4)
H7 H 0.30560 0.55580 -0.17200
C8 C 0.2540(7) 0.5453(4) -0.0757(3)
H8 H 0.30140 0.59210 -0.04580
C9 C 0.1840(7) 0.4992(4) -0.0431(3)
H9 H 0.18840 0.51640 0.00880
C10 C 0.1093(7) 0.4311(4) -0.0800(3)
H10 H 0.06470 0.40500 -0.05190
P3 P 0.16649(15) 0.25062(9) -0.32804(8)
C11 C 0.1667(6) 0.2066(4) -0.4218(3)
H11 H 0.07960 0.18120 -0.44910
C12 C 0.2879(7) 0.2067(4) -0.4589(3)
H12 H 0.27880 0.18070 -0.51020
C13 C 0.4201(7) 0.2419(5) -0.4263(4)
H13 H 0.49620 0.23990 -0.45620
C14 C 0.4476(6) 0.2803(4) -0.3517(4)
H14 H 0.54140 0.30350 -0.33320
C15 C 0.3445(6) 0.2865(4) -0.3026(3)
H15 H 0.37340 0.31180 -0.25210
P4 P -0.22552(15) 0.29871(10) -0.17612(8)
C16 C -0.3338(7) 0.3765(4) -0.1566(3)
H16 H -0.31200 0.41750 -0.17420
C17 C -0.4545(8) 0.3820(6) -0.1154(4)
H17 H -0.51010 0.42620 -0.10800
C18 C -0.4964(8) 0.3278(6) -0.0856(4)
H18 H -0.58020 0.33590 -0.06000
C19 C -0.4223(8) 0.2621(5) -0.0910(4)
H19 H -0.45470 0.22830 -0.06700
C20 C -0.3010(8) 0.2429(5) -0.1305(4)
H20 H -0.25730 0.19610 -0.13240
P5 P -0.15776(15) 0.15549(9) -0.32735(8)
C21 C -0.3419(7) 0.1301(4) -0.3336(3)
H21 H -0.40170 0.16570 -0.30400
C22 C -0.4055(7) 0.0621(4) -0.3785(4)
H22 H -0.50700 0.05430 -0.37840
C23 C -0.3325(7) 0.0032(4) -0.4244(4)
H23 H -0.38520 -0.04220 -0.45390
C24 C -0.1849(7) 0.0100(4) -0.4276(4)
H24 H -0.14010 -0.03180 -0.45930
C25 C -0.0971(7) 0.0743(4) -0.3872(3)
H25 H 0.00340 0.07310 -0.39320
P6 P -0.13978(15) 0.33868(9) -0.33157(8)
C26 C -0.1763(6) 0.4345(4) -0.3135(3)
H26 H -0.15620 0.46750 -0.26460
C27 C -0.2335(7) 0.4659(4) -0.3669(4)
H27 H -0.24950 0.51900 -0.35190
C28 C -0.2688(7) 0.4239(5) -0.4411(4)
H28 H -0.30870 0.44930 -0.47380
C29 C -0.2472(7) 0.3467(5) -0.4678(4)
H29 H -0.27250 0.32170 -0.51870
C30 C -0.1914(6) 0.3028(4) -0.4258(3)
H30 H -0.18050 0.25000 -0.44980
Mo2 Mo -0.47582(5) -0.22413(3) -0.24032(3)
P7 P -0.32991(15) -0.29708(9) -0.17918(8)
C31 C -0.1520(7) -0.3248(4) -0.1918(3)
H31 H -0.09860 -0.30510 -0.22180
C32 C -0.0857(8) -0.3759(4) -0.1584(4)
H32 H 0.01090 -0.38880 -0.16800
C33 C -0.1476(8) -0.4082(4) -0.1136(3)
H33 H -0.09250 -0.44190 -0.09440
C34 C -0.2892(8) -0.3938(4) -0.0946(3)
H34 H -0.32590 -0.41780 -0.06280
C35 C -0.3785(7) -0.3452(4) -0.1212(3)
H35 H -0.47320 -0.33830 -0.10600
P8 P -0.30713(16) -0.11531(9) -0.19422(8)
C36 C -0.2951(8) -0.0364(4) -0.2242(4)
H36 H -0.37450 -0.02830 -0.25550
C37 C -0.1765(8) 0.0158(4) -0.2055(4)
H37 H -0.17880 0.05660 -0.22550
C38 C -0.0551(7) 0.0110(4) -0.1588(4)
H38 H 0.02230 0.04820 -0.14870
C39 C -0.0434(7) -0.0462(4) -0.1264(4)
H39 H 0.04150 -0.04510 -0.09420
C40 C -0.1457(7) -0.1041(4) -0.1376(4)
H40 H -0.12680 -0.14050 -0.11260
P9 P -0.61777(16) -0.18306(10) -0.13829(8)
C41 C -0.7476(8) -0.2351(5) -0.1132(4)
H41 H -0.76890 -0.28630 -0.14360
C42 C -0.8229(8) -0.2082(5) -0.0526(4)
H42 H -0.89210 -0.24170 -0.04390
C43 C -0.8020(8) -0.1346(6) -0.0038(4)
H43 H -0.85900 -0.11970 0.03620
C44 C -0.7038(8) -0.0828(5) -0.0106(4)
H44 H -0.69400 -0.03410 0.02610
C45 C -0.6147(7) -0.0963(4) -0.0687(3)
H45 H -0.55070 -0.05610 -0.06950
P10 P -0.32885(16) -0.2681(1) -0.34003(8)
C46 C -0.1632(6) -0.2318(4) -0.3534(3)
H46 H -0.12440 -0.18550 -0.31820
C47 C -0.0837(7) -0.2655(4) -0.4118(4)
H47 H 0.00500 -0.24090 -0.41460
C48 C -0.1283(8) -0.3332(5) -0.4659(4)
H48 H -0.06700 -0.35380 -0.50330
C49 C -0.2569(8) -0.3722(5) -0.4685(4)
H49 H -0.28030 -0.41770 -0.50840
C50 C -0.3553(7) -0.3495(4) -0.4164(3)
H50 H -0.44160 -0.38020 -0.42300
P11 P -0.63144(16) -0.33593(9) -0.29210(8)
C51 C -0.5907(7) -0.4323(4) -0.3145(3)
H51 H -0.49240 -0.44380 -0.30530
C52 C -0.6902(8) -0.4928(4) -0.3447(3)
H52 H -0.65630 -0.54310 -0.35440
C53 C -0.8367(8) -0.4847(4) -0.3616(3)
H53 H -0.89840 -0.52910 -0.38330
C54 C -0.8953(8) -0.4138(5) -0.3477(4)
H54 H -0.99700 -0.41240 -0.35960
C55 C -0.8184(6) -0.3448(4) -0.3180(4)
H55 H -0.87020 -0.29940 -0.31110
P12 P -0.62544(15) -0.15842(9) -0.30828(8)
C56 C -0.7834(7) -0.1095(4) -0.2881(3)
H56 H -0.82150 -0.10620 -0.24340
C57 C -0.8575(8) -0.0742(5) -0.3362(4)
H57 H -0.94140 -0.04730 -0.32060
C58 C -0.8186(7) -0.0757(4) -0.4026(3)
H58 H -0.87820 -0.05180 -0.43110
C59 C -0.6950(7) -0.1109(4) -0.4305(3)
H59 H -0.67240 -0.10900 -0.47670
C60 C -0.6023(7) -0.1491(4) -0.3925(3)
H60 H -0.52020 -0.17170 -0.41530
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Mo 1.47
P 1.05
|
1100546.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-06 19:47:57 +0200 (Sun, 06 Mar 2016) $
#$Revision: 177959 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100546.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100546
loop_
_publ_author_name
'Elschenbroich, Christoph'
'Voss, Steffen'
'Schiemann, Olav'
'Lippek, Andrea'
'Harms, Klaus'
_publ_section_title
;
\h^1^-Coordination of Phosphinine to Chromium, Molybdenum, and Tungsten
;
_journal_coden_ASTM ORGND7
_journal_issue 20
_journal_name_full Organometallics
_journal_page_first 4417
_journal_page_last 4424
_journal_paper_doi 10.1021/om9804879
_journal_volume 17
_journal_year 1998
_chemical_formula_sum 'C30 H30 P6 W'
_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 108.367(9)
_cell_angle_beta 95.753(10)
_cell_angle_gamma 90.602(10)
_cell_formula_units_Z 4
_cell_length_a 9.1680(15)
_cell_length_b 18.318(2)
_cell_length_c 19.158(2)
_cod_original_formula_sum 'C30 H30 P6 W1'
_cod_database_code 1100546
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
W1 W -0.02939(5) 0.27200(3) -0.25204(2)
P1 P 0.1038(3) 0.20724(19) -0.17690(17)
C1 C 0.2283(13) 0.1339(7) -0.2029(7)
H1 H 0.24450 0.11490 -0.25300
C2 C 0.3031(16) 0.1026(8) -0.1545(10)
H2 H 0.36500 0.06200 -0.17300
C3 C 0.2908(18) 0.129(1) -0.0784(10)
H3 H 0.34840 0.10650 -0.04800
C4 C 0.2020(17) 0.1842(9) -0.0465(8)
H4 H 0.20050 0.19770 0.00500
C5 C 0.1143(14) 0.2221(8) -0.0833(6)
H5 H 0.05460 0.25930 -0.05560
P2 P 0.0917(3) 0.38950(18) -0.17504(16)
C6 C 0.1861(12) 0.4556(7) -0.2002(7)
H6 H 0.19160 0.44600 -0.25100
C7 C 0.2554(14) 0.5219(7) -0.1523(7)
H7 H 0.30710 0.55390 -0.17210
C8 C 0.2529(13) 0.5440(7) -0.0764(7)
H8 H 0.29900 0.59130 -0.04710
C9 C 0.1858(15) 0.4995(8) -0.0430(7)
H9 H 0.19190 0.51630 0.00900
C10 C 0.1086(13) 0.4303(7) -0.0815(6)
H10 H 0.06260 0.40430 -0.05380
P3 P 0.1650(3) 0.25058(18) -0.32758(16)
C11 C 0.1682(13) 0.2063(7) -0.4213(6)
H11 H 0.08200 0.18000 -0.44880
C12 C 0.2884(14) 0.2072(8) -0.4579(6)
H12 H 0.27910 0.18130 -0.50910
C13 C 0.4183(15) 0.2421(8) -0.4264(7)
H13 H 0.49350 0.24070 -0.45660
C14 C 0.4473(13) 0.2805(8) -0.3507(8)
H14 H 0.54180 0.30280 -0.33220
C15 C 0.3423(12) 0.2873(7) -0.3008(7)
H15 H 0.37030 0.31320 -0.25040
P4 P -0.2258(3) 0.29816(19) -0.17643(17)
C16 C -0.3332(13) 0.3768(8) -0.1567(6)
H16 H -0.30970 0.41750 -0.17420
C17 C -0.4550(14) 0.3838(10) -0.1154(7)
H17 H -0.51050 0.42800 -0.10820
C18 C -0.4960(15) 0.3275(11) -0.0851(8)
H18 H -0.57870 0.33500 -0.05870
C19 C -0.4212(18) 0.2624(10) -0.0923(7)
H19 H -0.45370 0.22820 -0.06880
C20 C -0.3018(16) 0.2426(8) -0.1310(7)
H20 H -0.25900 0.19580 -0.13270
P5 P -0.1575(3) 0.15584(18) -0.32725(17)
C21 C -0.3417(14) 0.1294(7) -0.3362(7)
H21 H -0.40170 0.16560 -0.30750
C22 C -0.4095(14) 0.0615(7) -0.3806(7)
H22 H -0.51150 0.05430 -0.38170
C23 C -0.3305(15) 0.0019(7) -0.4249(7)
H23 H -0.38070 -0.04440 -0.45400
C24 C -0.1847(15) 0.0099(7) -0.4262(7)
H24 H -0.13830 -0.03230 -0.45620
C25 C -0.0985(14) 0.0739(7) -0.3878(7)
H25 H 0.00140 0.07300 -0.39510
P6 P -0.1400(3) 0.33889(18) -0.33151(17)
C26 C -0.1757(11) 0.4334(7) -0.3137(7)
H26 H -0.15490 0.46610 -0.26470
C27 C -0.2335(14) 0.4658(8) -0.3666(9)
H27 H -0.25010 0.51870 -0.35180
C28 C -0.2679(14) 0.4222(9) -0.4413(9)
H28 H -0.30870 0.44730 -0.47410
C29 C -0.2453(15) 0.3456(9) -0.4687(7)
H29 H -0.26660 0.32080 -0.51980
C30 C -0.1928(12) 0.3027(7) -0.4249(6)
H30 H -0.18520 0.24960 -0.44790
W2 W -0.47565(5) -0.22449(3) -0.24075(3)
P7 P -0.3301(3) -0.29687(18) -0.17969(16)
C31 C -0.1557(13) -0.3257(7) -0.1903(7)
H31 H -0.10360 -0.30620 -0.22090
C32 C -0.0835(15) -0.3746(8) -0.1585(7)
H32 H 0.01370 -0.38630 -0.16780
C33 C -0.1518(16) -0.4074(7) -0.1125(7)
H33 H -0.09870 -0.44070 -0.09190
C34 C -0.2902(17) -0.3931(8) -0.0967(7)
H34 H -0.33080 -0.41900 -0.06750
C35 C -0.3748(13) -0.3437(7) -0.1203(6)
H35 H -0.46670 -0.33430 -0.10220
P8 P -0.3076(3) -0.11614(18) -0.19467(17)
C36 C -0.2959(14) -0.0379(7) -0.2249(7)
H36 H -0.37420 -0.03040 -0.25720
C37 C -0.1793(17) 0.0143(7) -0.2048(7)
H37 H -0.18360 0.05570 -0.22400
C38 C -0.0550(16) 0.0109(8) -0.1582(8)
H38 H 0.02150 0.04850 -0.14840
C39 C -0.0422(14) -0.0461(8) -0.1265(7)
H39 H 0.04390 -0.04590 -0.09530
C40 C -0.1487(13) -0.1046(7) -0.1374(6)
H40 H -0.13170 -0.14000 -0.11140
P9 P -0.6168(3) -0.18358(18) -0.13902(16)
C41 C -0.7478(14) -0.2348(8) -0.1146(7)
H41 H -0.77260 -0.28530 -0.14580
C42 C -0.8203(17) -0.2073(9) -0.0521(8)
H42 H -0.88750 -0.24090 -0.04220
C43 C -0.7998(17) -0.1338(10) -0.0037(7)
H43 H -0.85600 -0.11900 0.03650
C44 C -0.7019(16) -0.0815(8) -0.0113(7)
H44 H -0.69110 -0.03270 0.02480
C45 C -0.6177(14) -0.0965(8) -0.0694(7)
H45 H -0.55570 -0.05620 -0.07130
P10 P -0.3294(3) -0.26838(19) -0.34080(17)
C46 C -0.1630(12) -0.2313(8) -0.3534(7)
H46 H -0.12410 -0.18480 -0.31880
C47 C -0.0853(15) -0.2672(9) -0.4117(8)
H47 H 0.00540 -0.24380 -0.41360
C48 C -0.1284(17) -0.3332(9) -0.4667(7)
H48 H -0.06760 -0.35260 -0.50450
C49 C -0.2606(15) -0.3739(8) -0.4693(7)
H49 H -0.28490 -0.41940 -0.50900
C50 C -0.3562(15) -0.3500(7) -0.4165(7)
H50 H -0.44230 -0.38050 -0.42220
P11 P -0.6317(3) -0.33616(19) -0.29240(16)
C51 C -0.5883(14) -0.4309(8) -0.3139(7)
H51 H -0.48950 -0.44160 -0.30460
C52 C -0.6885(17) -0.4930(8) -0.3440(7)
H52 H -0.65540 -0.54310 -0.35220
C53 C -0.8361(19) -0.4835(8) -0.3625(6)
H53 H -0.89640 -0.52800 -0.38620
C54 C -0.8993(16) -0.4140(9) -0.3484(7)
H54 H -1.00130 -0.41250 -0.35900
C55 C -0.8158(14) -0.3452(7) -0.3188(7)
H55 H -0.86570 -0.29950 -0.31270
P12 P -0.6248(3) -0.15898(18) -0.30827(17)
C56 C -0.7803(14) -0.1091(8) -0.2891(7)
H56 H -0.81570 -0.10500 -0.24370
C57 C -0.8581(15) -0.0743(8) -0.3343(8)
H57 H -0.94380 -0.04910 -0.31910
C58 C -0.8135(15) -0.0756(7) -0.4012(7)
H58 H -0.87030 -0.04990 -0.42900
C59 C -0.6965(14) -0.1101(7) -0.4294(6)
H59 H -0.67500 -0.10750 -0.47550
C60 C -0.6033(13) -0.1506(7) -0.3933(6)
H60 H -0.52390 -0.17460 -0.41750
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
P 1.05
W 1.37
|
1100547.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-06 04:00:25 +0200 (Sun, 06 Mar 2016) $
#$Revision: 177952 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100547.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100547
loop_
_publ_author_name
'Krieger, M.'
'Gould, R. O.'
'Neum\"uller, B.'
'Harms, K.'
'Dehnicke, K.'
_publ_section_title
;
Phosphaniminato-Komplexe des Zinks mit Hydrido-, Alkinylo-,
Alkenylo- und Amido-Liganden
;
_journal_coden_ASTM ZAACAB
_journal_issue 9
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 1434
_journal_page_last 1442
_journal_paper_doi
10.1002/(sici)1521-3749(199809)624:9<1434::aid-zaac1434>3.0.co;2-7
_journal_volume 624
_journal_year 1998
_chemical_formula_sum 'C80 H128 N4 P4 Si4 Zn4'
_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 4
_cell_length_a 28.454(3)
_cell_length_b 28.454(3)
_cell_length_c 11.167(2)
_cod_original_sg_symbol_H-M 'I 41/a'
_cod_database_code 1100547
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -1/4-y,1/4+x,1/4+z
3 1/2+x,1/2+y,1/2+z
4 1/4-y,-1/4+x,-1/4+z
5 1/4+y,1/4-x,1/4+z
6 1/2+x,y,1/2-z
7 1/4-y,1/4+x,1/4-z
8 x,1/2+y,-z
9 -x,-y,-z
10 1/4+y,-1/4-x,-1/4-z
11 -1/2-x,-1/2-y,-1/2-z
12 -1/4+y,1/4-x,1/4-z
13 -1/4-y,-1/4+x,-1/4-z
14 -1/2-x,-y,-1/2+z
15 -1/4+y,-1/4-x,-1/4+z
16 -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 0.04141(4) 0.22013(4) 0.21765(11)
P1 P 0.0589(1) 0.32841(10) 0.2983(3)
Si1 Si 0.24481(11) 0.11468(12) 0.5623(3)
N1 N 0.0304(3) 0.2931(3) 0.2189(7)
C1 C 0.0878(4) 0.1893(4) 0.3164(9)
C2 C 0.1195(4) 0.1718(4) 0.3751(9)
C3 C 0.1575(4) 0.1510(4) 0.4390(9)
C4 C 0.1905(4) 0.1355(4) 0.4904(9)
C5 C 0.2790(4) 0.1667(4) 0.6098(12)
H1 H 0.3079(4) 0.1565(4) 0.6481(12)
H2 H 0.2606(4) 0.1851(4) 0.6660(12)
H3 H 0.2864(4) 0.1858(4) 0.5404(12)
C6 C 0.2301(4) 0.0790(4) 0.6962(11)
H4 H 0.2589(4) 0.0681(4) 0.7337(11)
H5 H 0.2113(4) 0.0522(4) 0.6723(11)
H6 H 0.2125(4) 0.0980(4) 0.7525(11)
C7 C 0.2778(4) 0.0783(5) 0.4540(11)
H7 H 0.3066(4) 0.0671(5) 0.4910(11)
H8 H 0.2855(4) 0.0970(5) 0.3840(11)
H9 H 0.2587(4) 0.0516(5) 0.4301(11)
C8 C 0.0315(5) 0.3859(3) 0.3081(11)
H10 H 0.0287(5) 0.3988(3) 0.2270(11)
H11 H -0.0003(5) 0.3821(3) 0.3400(11)
C9 C 0.0577(5) 0.4214(4) 0.3859(12)
H12 H 0.0407(5) 0.4510(4) 0.3862(12)
H13 H 0.0890(5) 0.4264(4) 0.3538(12)
H14 H 0.0600(5) 0.4095(4) 0.4671(12)
C10 C 0.0642(7) 0.3109(5) 0.4502(14)
H15 H 0.0741(7) 0.2780(5) 0.4483(14)
H16 H 0.0909(7) 0.3287(5) 0.4824(14)
C11 C 0.0327(8) 0.3133(7) 0.5277(17)
H17 H 0.0448(8) 0.3016(7) 0.6033(17)
H18 H 0.0061(8) 0.2944(7) 0.5030(17)
H19 H 0.0229(8) 0.3457(7) 0.5372(17)
C12 C 0.1163(5) 0.3421(7) 0.2360(18)
H20 H 0.1110(5) 0.3631(7) 0.1678(18)
H21 H 0.1331(5) 0.3605(7) 0.2966(18)
C13 C 0.1455(4) 0.3090(6) 0.1989(13)
H22 H 0.1740(4) 0.3233(6) 0.1689(13)
H23 H 0.1307(4) 0.2909(6) 0.1355(13)
H24 H 0.1531(4) 0.2883(6) 0.2653(13)
C14 C 0.0252(5) 0.0684(5) 0.6581(14)
H25 H 0.0474(5) 0.0848(5) 0.6073(14)
H26 H 0.0058(5) 0.0911(5) 0.7001(14)
H27 H 0.0054(5) 0.0484(5) 0.6092(14)
C15 C 0.0507(7) 0.0397(5) 0.7451(15)
C16 C 0.1009(6) 0.0394(6) 0.7422(15)
H28 H 0.1177(6) 0.0582(6) 0.6879(15)
C17 C 0.1232(6) 0.0108(6) 0.8211(16)
H29 H 0.1563(6) 0.0098(6) 0.8201(16)
C18 C 0.0987(7) -0.0177(5) 0.9056(16)
H30 H 0.1151(7) -0.0373(5) 0.9589(16)
C19 C 0.0514(6) -0.0160(6) 0.9072(15)
H31 H 0.0343(6) -0.0342(6) 0.9620(15)
C20 C 0.0280(5) 0.0138(6) 0.8249(15)
H32 H -0.0050(5) 0.0153(6) 0.8270(15)
Zn1F Zn 0.02987(4) 0.29141(4) 0.03235(11)
N1F N -0.0431(3) 0.2804(3) 0.0311(7)
Zn1O* Zn -0.04141(4) 0.27987(4) 0.21765(11)
N1O* N -0.0304(3) 0.2069(3) 0.2189(7)
Zn1K* Zn -0.02987(4) 0.20859(4) 0.03235(11)
N1K* N 0.0431(3) 0.2196(3) 0.0311(7)
P1O* P -0.0589(1) 0.17159(10) 0.2983(3)
C8O* C -0.0315(5) 0.1141(3) 0.3081(11)
H10O* H -0.0287(5) 0.1012(3) 0.2270(11)
H11O* H 0.0003(5) 0.1179(3) 0.3400(11)
C9O* C -0.0577(5) 0.0786(4) 0.3859(12)
H12O* H -0.0407(5) 0.0490(4) 0.3862(12)
H13O* H -0.0890(5) 0.0736(4) 0.3538(12)
H14O* H -0.0600(5) 0.0905(4) 0.4671(12)
C10O* C -0.0642(7) 0.1891(5) 0.4502(14)
H15O* H -0.0741(7) 0.2220(5) 0.4483(14)
H16O* H -0.0909(7) 0.1713(5) 0.4824(14)
C11O* C -0.0327(8) 0.1867(7) 0.5277(17)
H17O* H -0.0448(8) 0.1984(7) 0.6033(17)
H18O* H -0.0061(8) 0.2056(7) 0.5030(17)
H19O* H -0.0229(8) 0.1543(7) 0.5372(17)
C12O* C -0.1163(5) 0.1579(7) 0.2360(18)
H20O* H -0.1110(5) 0.1369(7) 0.1678(18)
H21O* H -0.1331(5) 0.1395(7) 0.2966(18)
C13O* C -0.1455(4) 0.1910(6) 0.1989(13)
H22O* H -0.1740(4) 0.1767(6) 0.1689(13)
H23O* H -0.1307(4) 0.2091(6) 0.1355(13)
H24O* H -0.1531(4) 0.2117(6) 0.2653(13)
C1F C 0.0607(4) 0.3378(4) -0.0664(9)
C2F C 0.0782(4) 0.3695(4) -0.1251(9)
C3F C 0.0990(4) 0.4075(4) -0.1890(9)
C4F C 0.1145(4) 0.4405(4) -0.2404(9)
Si1F Si 0.13532(11) 0.49481(12) -0.3123(3)
C5F C 0.0833(4) 0.5290(4) -0.3598(12)
H1F H 0.0935(4) 0.5579(4) -0.3981(12)
H2F H 0.0649(4) 0.5106(4) -0.4160(12)
H3F H 0.0642(4) 0.5364(4) -0.2904(12)
C6F C 0.1710(4) 0.4801(4) -0.4462(11)
H4F H 0.1819(4) 0.5089(4) -0.4837(11)
H5F H 0.1978(4) 0.4613(4) -0.4223(11)
H6F H 0.1520(4) 0.4625(4) -0.5025(11)
C7F C 0.1717(4) 0.5278(5) -0.2040(11)
H7F H 0.1829(4) 0.5566(5) -0.2410(11)
H8F H 0.1530(4) 0.5355(5) -0.1340(11)
H9F H 0.1984(4) 0.5087(5) -0.1801(11)
P1K* P 0.07841(10) 0.1911(1) -0.0483(3)
C8K* C 0.1359(5) 0.2185(3) -0.0581(11)
H10K* H 0.1488(5) 0.2213(3) 0.0230(11)
H11K* H 0.1321(5) 0.2503(3) -0.0900(11)
C9K* C 0.1714(5) 0.1923(4) -0.1359(12)
H12K* H 0.2010(5) 0.2093(4) -0.1362(12)
H13K* H 0.1764(5) 0.1610(4) -0.1038(12)
H14K* H 0.1595(5) 0.1900(4) -0.2171(12)
C10K* C 0.0609(7) 0.1858(5) -0.2002(14)
H15K* H 0.0280(7) 0.1759(5) -0.1983(14)
H16K* H 0.0787(7) 0.1591(5) -0.2324(14)
C11K* C 0.0633(8) 0.2173(7) -0.2777(17)
H17K* H 0.0516(8) 0.2052(7) -0.3533(17)
H18K* H 0.0444(8) 0.2439(7) -0.2530(17)
H19K* H 0.0957(8) 0.2271(7) -0.2872(17)
C12K* C 0.0921(5) 0.1337(7) 0.0140(18)
H20K* H 0.1131(5) 0.1390(7) 0.0822(18)
H21K* H 0.1105(5) 0.1169(7) -0.0466(18)
C13K* C 0.0590(4) 0.1045(6) 0.0511(13)
H22K* H 0.0733(4) 0.0760(6) 0.0811(13)
H23K* H 0.0409(4) 0.1193(6) 0.1145(13)
H24K* H 0.0383(4) 0.0969(6) -0.0153(13)
P1F P -0.07841(10) 0.3089(1) -0.0483(3)
C8F C -0.1359(5) 0.2815(3) -0.0581(11)
H10F H -0.1488(5) 0.2787(3) 0.0230(11)
H11F H -0.1321(5) 0.2497(3) -0.0900(11)
C9F C -0.1714(5) 0.3077(4) -0.1359(12)
H12F H -0.2010(5) 0.2907(4) -0.1362(12)
H13F H -0.1764(5) 0.3390(4) -0.1038(12)
H14F H -0.1595(5) 0.3100(4) -0.2171(12)
C10F C -0.0609(7) 0.3142(5) -0.2002(14)
H15F H -0.0280(7) 0.3241(5) -0.1983(14)
H16F H -0.0787(7) 0.3409(5) -0.2324(14)
C11F C -0.0633(8) 0.2827(7) -0.2777(17)
H17F H -0.0516(8) 0.2948(7) -0.3533(17)
H18F H -0.0444(8) 0.2561(7) -0.2530(17)
H19F H -0.0957(8) 0.2729(7) -0.2872(17)
C12F C -0.0921(5) 0.3663(7) 0.0140(18)
H20F H -0.1131(5) 0.3610(7) 0.0822(18)
H21F H -0.1105(5) 0.3831(7) -0.0466(18)
C13F C -0.0590(4) 0.3955(6) 0.0511(13)
H22F H -0.0733(4) 0.4240(6) 0.0811(13)
H23F H -0.0409(4) 0.3807(6) 0.1145(13)
H24F H -0.0383(4) 0.4031(6) -0.0153(13)
C1K* C -0.0607(4) 0.1622(4) -0.0664(9)
C2K* C -0.0782(4) 0.1305(4) -0.1251(9)
C3K* C -0.0990(4) 0.0925(4) -0.1890(9)
C4K* C -0.1145(4) 0.0595(4) -0.2404(9)
Si1K* Si -0.13532(11) 0.00519(12) -0.3123(3)
C5K* C -0.0833(4) -0.0290(4) -0.3598(12)
H1K* H -0.0935(4) -0.0579(4) -0.3981(12)
H2K* H -0.0649(4) -0.0106(4) -0.4160(12)
H3K* H -0.0642(4) -0.0364(4) -0.2904(12)
C6K* C -0.1710(4) 0.0199(4) -0.4462(11)
H4K* H -0.1819(4) -0.0089(4) -0.4837(11)
H5K* H -0.1978(4) 0.0387(4) -0.4223(11)
H6K* H -0.1520(4) 0.0375(4) -0.5025(11)
C7K* C -0.1717(4) -0.0278(5) -0.2040(11)
H7K* H -0.1829(4) -0.0566(5) -0.2410(11)
H8K* H -0.1530(4) -0.0355(5) -0.1340(11)
H9K* H -0.1984(4) -0.0087(5) -0.1801(11)
C1O* C -0.0878(4) 0.3107(4) 0.3164(9)
C2O* C -0.1195(4) 0.3282(4) 0.3751(9)
C3O* C -0.1575(4) 0.3490(4) 0.4390(9)
C4O* C -0.1905(4) 0.3645(4) 0.4904(9)
Si1O* Si -0.24481(11) 0.38532(12) 0.5623(3)
C5O* C -0.2790(4) 0.3333(4) 0.6098(12)
H1O* H -0.3079(4) 0.3435(4) 0.6481(12)
H2O* H -0.2606(4) 0.3149(4) 0.6660(12)
H3O* H -0.2864(4) 0.3142(4) 0.5404(12)
C6O* C -0.2301(4) 0.4210(4) 0.6962(11)
H4O* H -0.2589(4) 0.4319(4) 0.7337(11)
H5O* H -0.2113(4) 0.4478(4) 0.6723(11)
H6O* H -0.2125(4) 0.4020(4) 0.7525(11)
C7O* C -0.2778(4) 0.4217(5) 0.4540(11)
H7O* H -0.3066(4) 0.4329(5) 0.4910(11)
H8O* H -0.2855(4) 0.4030(5) 0.3840(11)
H9O* H -0.2587(4) 0.4484(5) 0.4301(11)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
P 1.05
Si 1.20
Zn 1.24
|
1100548.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-06 04:00:25 +0200 (Sun, 06 Mar 2016) $
#$Revision: 177952 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100548.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100548
loop_
_publ_author_name
'Krieger, M.'
'Gould, R. O.'
'Neum\"uller, B.'
'Harms, K.'
'Dehnicke, K.'
_publ_section_title
;
Phosphaniminato-Komplexe des Zinks mit Hydrido-, Alkinylo-,
Alkenylo- und Amido-Liganden
;
_journal_coden_ASTM ZAACAB
_journal_issue 9
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 1434
_journal_page_last 1442
_journal_paper_doi
10.1002/(sici)1521-3749(199809)624:9<1434::aid-zaac1434>3.0.co;2-7
_journal_volume 624
_journal_year 1998
_chemical_formula_sum 'C19 H44 Cl4 N4 P4 Zn4'
_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 97.247(11)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 11.4239(9)
_cell_length_b 10.9326(9)
_cell_length_c 15.5388(15)
_cod_original_sg_symbol_H-M 'P 21'
_cod_database_code 1100548
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
Zn1 Zn -0.07487(6) 0.89569(5) 0.79499(4)
P1 P -0.15621(14) 0.66562(12) 0.89950(8)
Cl1 Cl 0.08863(15) 0.93917(17) 0.88049(10)
N1 N -0.1809(4) 0.7517(4) 0.8175(2)
Zn2 Zn -0.18375(6) 0.70180(5) 0.69054(4)
P2 P 0.03594(14) 0.83839(14) 0.61661(9)
Cl2 Cl -0.1642(2) 0.51565(15) 0.64301(12)
N2 N -0.0739(4) 0.8455(4) 0.6678(3)
Zn3 Zn -0.22242(6) 0.95067(5) 0.63700(4)
P3 P -0.22396(15) 1.14491(13) 0.79184(10)
Cl3 Cl -0.24720(17) 1.07866(18) 0.52675(11)
N3 N -0.2177(4) 1.0076(4) 0.7629(3)
Zn4 Zn -0.33057(6) 0.86167(6) 0.78460(4)
P4 P -0.44044(15) 0.75615(14) 0.59457(10)
N4 N -0.3305(4) 0.8083(4) 0.6542(3)
Cl4 Cl -0.4830(4) 0.8688(6) 0.8434(3)
C1 C -0.0242(6) 0.5787(6) 0.8987(4)
H1 H 0.04330 0.63320 0.90530
H2 H -0.02700 0.53510 0.84410
H3 H -0.01710 0.52050 0.94620
C2 C -0.2702(7) 0.5564(6) 0.9074(5)
H4 H -0.28300 0.50880 0.85440
H5 H -0.34250 0.59860 0.91600
H6 H -0.24730 0.50240 0.95620
C3 C -0.1400(6) 0.7456(6) 0.9993(4)
H7 H -0.07090 0.79790 1.00270
H8 H -0.13050 0.68750 1.04690
H9 H -0.20950 0.79520 1.00310
C4 C -0.0024(8) 0.7974(8) 0.5063(4)
H10 H -0.04740 0.72190 0.50280
H11 H 0.06880 0.78590 0.47920
H12 H -0.04960 0.86190 0.47640
C5 C 0.1111(8) 0.9815(7) 0.6183(5)
H13 H 0.14700 0.99910 0.67690
H14 H 0.05530 1.04560 0.59880
H15 H 0.17190 0.97760 0.58010
C6 C 0.1415(7) 0.7278(7) 0.6624(4)
H16 H 0.10500 0.64760 0.66070
H17 H 0.16870 0.74950 0.72210
H18 H 0.20800 0.72640 0.62930
C7 C -0.0983(7) 1.2311(6) 0.7710(5)
H19 H -0.02810 1.19750 0.80440
H20 H -0.10800 1.31560 0.78770
H21 H -0.09020 1.22710 0.70970
C8 C -0.3480(7) 1.2262(6) 0.7374(4)
H22 H -0.34790 1.21970 0.67520
H23 H -0.34290 1.31170 0.75430
H24 H -0.42040 1.19140 0.75330
C9 C -0.2321(8) 1.1621(7) 0.9046(4)
H25 H -0.15820 1.13620 0.93710
H26 H -0.29600 1.11230 0.92090
H27 H -0.24640 1.24730 0.91720
C10 C -0.4991(7) 0.6218(7) 0.6379(5)
H28 H -0.51900 0.63890 0.69560
H29 H -0.44080 0.55690 0.64110
H30 H -0.56950 0.59640 0.60070
C11 C -0.5598(6) 0.8623(7) 0.5774(5)
H31 H -0.58980 0.87830 0.63200
H32 H -0.62230 0.82820 0.53630
H33 H -0.53230 0.93820 0.55450
C12 C -0.4090(7) 0.7161(8) 0.4877(4)
H34 H -0.38640 0.78890 0.45810
H35 H -0.47880 0.68050 0.45510
H36 H -0.34500 0.65720 0.49200
C13 C -0.2792(9) 0.842(2) 1.2247(8)
C14 C -0.3210(16) 0.7291(15) 1.1934(13)
H37 H -0.29270 0.65550 1.22260
C15 C -0.4038(16) 0.7227(18) 1.1199(13)
H38 H -0.43260 0.64460 1.09830
C16 C -0.4447(11) 0.829(3) 1.0776(8)
H39 H -0.50190 0.82490 1.02680
C17 C -0.4029(16) 0.9423(19) 1.1088(11)
H40 H -0.43120 1.01600 1.07960
C18 C -0.3201(16) 0.9487(14) 1.1824(12)
H41 H -0.29120 1.02680 1.20390
C19 C -0.2071(13) 0.851(4) 1.3087(10)
H42 H -0.18550 0.77080 1.32970
H43 H -0.13700 0.89740 1.30270
H44 H -0.25110 0.89190 1.34900
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
P 1.05
Zn 1.22
|
1100549.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-06 04:00:25 +0200 (Sun, 06 Mar 2016) $
#$Revision: 177952 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100549.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100549
loop_
_publ_author_name
'Krieger, M.'
'Gould, R. O.'
'Neum\"uller, B.'
'Harms, K.'
'Dehnicke, K.'
_publ_section_title
;
Phosphaniminato-Komplexe des Zinks mit Hydrido-, Alkinylo-,
Alkenylo- und Amido-Liganden
;
_journal_coden_ASTM ZAACAB
_journal_issue 9
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 1434
_journal_page_last 1442
_journal_paper_doi
10.1002/(sici)1521-3749(199809)624:9<1434::aid-zaac1434>3.0.co;2-7
_journal_volume 624
_journal_year 1998
_chemical_formula_sum 'C32 H72 N4 P4 Si4 Zn4'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-I 2ya'
_symmetry_space_group_name_H-M 'I 1 2/a 1'
_cell_angle_alpha 90
_cell_angle_beta 107.62(4)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 21.530(11)
_cell_length_b 9.875(6)
_cell_length_c 27.393(14)
_cod_depositor_comments
;
Following symmetrically equivalent atoms were removed in order to
leave only atoms from asymmetric unit:
Zn1F* Zn 0.29694(10) 0.61931(19) 0.55142(8)
C2F* C 0.3394(8) 0.7276(16) 0.6133(6)
C1F* C 0.3567(8) 0.7783(18) 0.6556(7)
Si1F* Si 0.3798(3) 0.8542(5) 0.71857(19)
C3F* C 0.3136(12) 0.960(3) 0.7271(10)
H1F* H 0.29190 1.00500 0.69550
H2F* H 0.33130 1.02590 0.75330
H3F* H 0.28300 0.90370 0.73690
C4F* C 0.4506(14) 0.968(3) 0.7247(10)
H4F* H 0.43580 1.06060 0.72020
H5F* H 0.47080 0.94560 0.69900
H6F* H 0.48150 0.95780 0.75800
C5F* C 0.4002(14) 0.721(3) 0.7664(9)
H7F* H 0.41560 0.76070 0.80000
H8F* H 0.43370 0.66460 0.76080
H9F* H 0.36220 0.66740 0.76390
N1F* N 0.1956(5) 0.6188(9) 0.5223(4)
N2F* N 0.2970(6) 0.4079(11) 0.5508(5)
Zn2F* Zn 0.19627(10) 0.40970(19) 0.52208(8)
P1F* P 0.1490(2) 0.7070(5) 0.54365(19)
C6F* C 0.0649(8) 0.671(2) 0.5165(9)
H10F* H 0.04070 0.71650 0.53590
H11F* H 0.05800 0.57540 0.51720
H12F* H 0.05060 0.70270 0.48170
C7F* C 0.1627(12) 0.8844(18) 0.5369(10)
H13F* H 0.20850 0.90060 0.54380
H14F* H 0.14690 0.93480 0.56070
H15F* H 0.14000 0.91260 0.50260
C8F* C 0.1621(11) 0.682(3) 0.6104(7)
H16F* H 0.15100 0.59010 0.61620
H17F* H 0.13520 0.74310 0.62220
H18F* H 0.20710 0.69790 0.62870
C9F* C 0.1428(9) 0.3073(16) 0.5547(7)
C10F* C 0.1136(8) 0.2504(17) 0.5821(8)
Si2F* Si 0.0738(3) 0.1917(5) 0.6271(2)
C11F* C 0.0254(11) 0.330(2) 0.6415(9)
H19F* H 0.05380 0.40350 0.65730
H20F* H 0.00240 0.29870 0.66430
H21F* H -0.00530 0.36180 0.61030
C12F* C 0.1385(12) 0.140(3) 0.6869(9)
H22F* H 0.16880 0.21350 0.69830
H23F* H 0.16110 0.06230 0.68000
H24F* H 0.11880 0.11880 0.71300
C13F* C 0.0158(11) 0.048(2) 0.6005(10)
H25F* H 0.00800 -0.00210 0.62820
H26F* H 0.03460 -0.01150 0.58100
H27F* H -0.02470 0.08320 0.57880
P2F* P 0.3363(2) 0.3124(5) 0.59548(19)
C14F* C 0.3172(11) 0.1365(17) 0.5833(9)
H28F* H 0.27420 0.11900 0.58530
H29F* H 0.34820 0.08260 0.60830
H30F* H 0.31900 0.11360 0.54960
C15F* C 0.4213(10) 0.322(3) 0.6076(11)
H31F* H 0.44200 0.25060 0.63030
H32F* H 0.43670 0.40810 0.62300
H33F* H 0.43150 0.31380 0.57590
C16F* C 0.3176(14) 0.348(2) 0.6547(7)
H34F* H 0.31450 0.44360 0.65880
H35F* H 0.35150 0.31170 0.68320
H36F* H 0.27690 0.30580 0.65350
Andrius Merkys
2013-11-15
;
_cod_original_sg_symbol_H-M 'I 2/a'
_cod_database_code 1100549
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,-y,z
4 x,1/2-y,1/2+z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-1/2-z
7 -1/2-x,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
Zn1 Zn 0.20306(10) 0.61931(19) 0.44858(8)
C1 C 0.1433(8) 0.7783(18) 0.3444(7)
C2 C 0.1606(8) 0.7276(16) 0.3867(6)
Si1 Si 0.1202(3) 0.8542(5) 0.28143(19)
C3 C 0.1864(12) 0.960(3) 0.2729(10)
H1 H 0.20810 1.00500 0.30450
H2 H 0.16870 1.02590 0.24670
H3 H 0.21700 0.90370 0.26310
C4 C 0.0494(14) 0.968(3) 0.2753(10)
H4 H 0.06420 1.06060 0.27980
H5 H 0.02920 0.94560 0.30100
H6 H 0.01850 0.95780 0.24200
C5 C 0.0998(14) 0.721(3) 0.2336(9)
H7 H 0.08440 0.76070 0.20000
H8 H 0.06630 0.66460 0.23920
H9 H 0.13780 0.66740 0.23610
N1 N 0.3044(5) 0.6188(9) 0.4777(4)
P1 P 0.3510(2) 0.7070(5) 0.45635(19)
C6 C 0.4351(8) 0.671(2) 0.4835(9)
H10 H 0.45930 0.71650 0.46410
H11 H 0.44200 0.57540 0.48280
H12 H 0.44940 0.70270 0.51830
C7 C 0.3373(12) 0.8844(18) 0.4631(10)
H13 H 0.29150 0.90060 0.45620
H14 H 0.35310 0.93480 0.43930
H15 H 0.36000 0.91260 0.49740
C8 C 0.3379(11) 0.682(3) 0.3896(7)
H16 H 0.34900 0.59010 0.38380
H17 H 0.36480 0.74310 0.37780
H18 H 0.29290 0.69790 0.37130
Zn2 Zn 0.30373(10) 0.40970(19) 0.47792(8)
C9 C 0.3572(9) 0.3073(16) 0.4453(7)
C10 C 0.3864(8) 0.2504(17) 0.4179(8)
Si2 Si 0.4262(3) 0.1917(5) 0.3729(2)
C11 C 0.4746(11) 0.330(2) 0.3585(9)
H19 H 0.44620 0.40350 0.34270
H20 H 0.49760 0.29870 0.33570
H21 H 0.50530 0.36180 0.38970
C12 C 0.3615(12) 0.140(3) 0.3131(9)
H22 H 0.33120 0.21350 0.30170
H23 H 0.33890 0.06230 0.32000
H24 H 0.38120 0.11880 0.28700
C13 C 0.4842(11) 0.048(2) 0.3995(10)
H25 H 0.49200 -0.00210 0.37180
H26 H 0.46540 -0.01150 0.41900
H27 H 0.52470 0.08320 0.42120
N2 N 0.2030(6) 0.4079(11) 0.4492(5)
P2 P 0.1637(2) 0.3124(5) 0.40452(19)
C14 C 0.1828(11) 0.1365(17) 0.4167(9)
H28 H 0.22580 0.11900 0.41470
H29 H 0.15180 0.08260 0.39170
H30 H 0.18100 0.11360 0.45040
C15 C 0.0787(10) 0.322(3) 0.3924(11)
H31 H 0.05800 0.25060 0.36970
H32 H 0.06330 0.40810 0.37700
H33 H 0.06850 0.31380 0.42410
C16 C 0.1824(14) 0.348(2) 0.3453(7)
H34 H 0.18550 0.44360 0.34120
H35 H 0.14850 0.31170 0.31680
H36 H 0.22310 0.30580 0.34650
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
P 1.05
Si 1.20
Zn 1.25
|
1100550.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-06 04:00:25 +0200 (Sun, 06 Mar 2016) $
#$Revision: 177952 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100550.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100550
loop_
_publ_author_name
'Krieger, M.'
'Gould, R. O.'
'Neum\"uller, B.'
'Harms, K.'
'Dehnicke, K.'
_publ_section_title
;
Phosphaniminato-Komplexe des Zinks mit Hydrido-, Alkinylo-,
Alkenylo- und Amido-Liganden
;
_journal_coden_ASTM ZAACAB
_journal_issue 9
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 1434
_journal_page_last 1442
_journal_paper_doi
10.1002/(sici)1521-3749(199809)624:9<1434::aid-zaac1434>3.0.co;2-7
_journal_volume 624
_journal_year 1998
_chemical_formula_sum 'C24 H66 N4 P2 Si4 Zn2'
_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 92.516(10)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 21.023(2)
_cell_length_b 9.058(1)
_cell_length_c 21.817(3)
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_database_code 1100550
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 x,-y,1/2+z
4 1/2+x,1/2-y,1/2+z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 -x,y,-1/2-z
8 -1/2-x,-1/2+y,-1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Zn1 Zn 0.21370(3) 0.70215(8) 0.44946(3)
N1 N 0.3043(2) 0.7311(6) 0.4684(2)
P1 P 0.36647(8) 0.7259(2) 0.43158(9)
C1 C 0.4252(4) 0.5980(15) 0.4606(4)
H1 H 0.46220 0.60230 0.43490
H2 H 0.43930 0.62790 0.50220
C2 C 0.4016(6) 0.4421(14) 0.4624(6)
H3 H 0.43330 0.38050 0.48350
H4 H 0.39390 0.40620 0.42080
H5 H 0.36230 0.43860 0.48400
C3 C 0.4097(5) 0.8991(14) 0.4335(6)
H6 H 0.42060 0.92540 0.47630
H7 H 0.44960 0.88650 0.41240
C4 C 0.3718(9) 1.0238(14) 0.4033(8)
H8 H 0.36580 1.00430 0.35970
H9 H 0.39470 1.11600 0.40940
H10 H 0.33060 1.03090 0.42150
C5 C 0.3520(4) 0.6822(10) 0.3517(3)
H11 H 0.32960 0.58740 0.34910
H12 H 0.32320 0.75720 0.33370
C6 C 0.4108(4) 0.6722(11) 0.3118(4)
H13 H 0.39740 0.64230 0.27050
H14 H 0.44050 0.60020 0.32940
H15 H 0.43140 0.76800 0.31050
N2 N 0.1638(2) 0.6352(6) 0.3808(2)
Si1 Si 0.12603(11) 0.7687(3) 0.33774(11)
C7 C 0.0408(5) 0.7949(17) 0.3580(5)
H16 H 0.02140 0.87070 0.33190
H17 H 0.03930 0.82470 0.40060
H18 H 0.01780 0.70290 0.35190
C8 C 0.1683(6) 0.9478(10) 0.3527(6)
H19 H 0.16480 0.97500 0.39550
H20 H 0.14910 1.02410 0.32680
H21 H 0.21280 0.93710 0.34380
C9 C 0.1258(5) 0.7322(11) 0.2538(4)
H22 H 0.10490 0.81300 0.23180
H23 H 0.10320 0.64100 0.24460
H24 H 0.16930 0.72350 0.24110
Si2 Si 0.16282(10) 0.4500(2) 0.36847(10)
C10 C 0.0806(4) 0.3732(13) 0.3586(6)
H25 H 0.05880 0.38430 0.39660
H26 H 0.08290 0.26930 0.34810
H27 H 0.05740 0.42600 0.32610
C11 C 0.2052(4) 0.3921(10) 0.2991(4)
H28 H 0.17890 0.41400 0.26260
H29 H 0.21370 0.28690 0.30110
H30 H 0.24520 0.44540 0.29760
C12 C 0.2054(5) 0.3548(11) 0.4360(5)
H31 H 0.24730 0.39800 0.44300
H32 H 0.20970 0.25040 0.42720
H33 H 0.18100 0.36730 0.47240
Zn1E* Zn 0.28630(3) 0.79785(8) 0.55054(3)
N1E* N 0.1957(2) 0.7689(6) 0.5316(2)
P1E* P 0.13353(8) 0.7741(2) 0.56842(9)
C1E* C 0.0748(4) 0.9020(15) 0.5394(4)
H1E* H 0.03780 0.89770 0.56510
H2E* H 0.06070 0.87210 0.49780
C2E* C 0.0984(6) 1.0579(14) 0.5376(6)
H3E* H 0.06670 1.11950 0.51650
H4E* H 0.10610 1.09380 0.57920
H5E* H 0.13770 1.06140 0.51600
C3E* C 0.0903(5) 0.6009(14) 0.5665(6)
H6E* H 0.07940 0.57460 0.52370
H7E* H 0.05040 0.61350 0.58760
C4E* C 0.1282(9) 0.4762(14) 0.5967(8)
H8E* H 0.13420 0.49570 0.64030
H9E* H 0.10530 0.38400 0.59060
H10E* H 0.16940 0.46910 0.57850
C5E* C 0.1480(4) 0.8178(10) 0.6483(3)
H11E* H 0.17040 0.91260 0.65090
H12E* H 0.17680 0.74280 0.66630
C6E* C 0.0892(4) 0.8278(11) 0.6882(4)
H13E* H 0.10260 0.85770 0.72950
H14E* H 0.05950 0.89980 0.67060
H15E* H 0.06860 0.73200 0.68950
N2E* N 0.3362(2) 0.8648(6) 0.6192(2)
Si1E* Si 0.37397(11) 0.7313(3) 0.66226(11)
C7E* C 0.4592(5) 0.7051(17) 0.6420(5)
H16E* H 0.47860 0.62930 0.66810
H17E* H 0.46070 0.67530 0.59940
H18E* H 0.48220 0.79710 0.64810
C8E* C 0.3317(6) 0.5522(10) 0.6473(6)
H19E* H 0.33520 0.52500 0.60450
H20E* H 0.35090 0.47590 0.67320
H21E* H 0.28720 0.56290 0.65620
C9E* C 0.3742(5) 0.7678(11) 0.7462(4)
H22E* H 0.39510 0.68700 0.76820
H23E* H 0.39680 0.85900 0.75540
H24E* H 0.33070 0.77650 0.75890
Si2E* Si 0.33718(10) 1.0500(2) 0.63153(10)
C10E* C 0.4194(4) 1.1268(13) 0.6414(6)
H25E* H 0.44120 1.11570 0.60340
H26E* H 0.41710 1.23070 0.65190
H27E* H 0.44260 1.07400 0.67390
C11E* C 0.2948(4) 1.1079(10) 0.7009(4)
H28E* H 0.32110 1.08600 0.73740
H29E* H 0.28630 1.21310 0.69890
H30E* H 0.25480 1.05460 0.70240
C12E* C 0.2946(5) 1.1452(11) 0.5640(5)
H31E* H 0.25270 1.10200 0.55700
H32E* H 0.29030 1.24960 0.57280
H33E* H 0.31900 1.13270 0.52760
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
P 1.05
Si 1.20
Zn 1.16
|
1100551.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-06 04:00:25 +0200 (Sun, 06 Mar 2016) $
#$Revision: 177952 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100551.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100551
loop_
_publ_author_name
'Krieger, M.'
'Gould, R. O.'
'Neum\"uller, B.'
'Harms, K.'
'Dehnicke, K.'
_publ_section_title
;
Phosphaniminato-Komplexe des Zinks mit Hydrido-, Alkinylo-,
Alkenylo- und Amido-Liganden
;
_journal_coden_ASTM ZAACAB
_journal_issue 9
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 1434
_journal_page_last 1442
_journal_paper_doi
10.1002/(sici)1521-3749(199809)624:9<1434::aid-zaac1434>3.0.co;2-7
_journal_volume 624
_journal_year 1998
_chemical_formula_sum 'C24 H72 N6 P4 Si4 Zn3'
_space_group_IT_number 60
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 60
_symmetry_space_group_name_Hall '-P 2n 2ab'
_symmetry_space_group_name_H-M 'P b c n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 11.647(2)
_cell_length_b 17.897(4)
_cell_length_c 23.513(5)
_cod_database_code 1100551
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,1/2-z
3 x,-y,1/2+z
4 1/2-x,1/2+y,z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-1/2+z
7 -x,y,-1/2-z
8 -1/2+x,-1/2-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Zn1 Zn 0.00000 0.35647(12) 0.25000
Zn2 Zn 0.16114(17) 0.35722(10) 0.33778(7)
N1 N 0.0226(11) 0.4107(6) 0.3246(4)
P1 P -0.0542(5) 0.4663(2) 0.35753(17)
C1 C -0.1886(14) 0.4845(13) 0.3215(10)
H1 H -0.17410 0.49430 0.28200
H2 H -0.22520 0.52720 0.33840
H3 H -0.23780 0.44170 0.32500
C2 C -0.004(2) 0.5585(8) 0.3741(12)
H4 H 0.01540 0.58410 0.33960
H5 H 0.06270 0.55510 0.39790
H6 H -0.06320 0.58550 0.39370
C3 C -0.104(2) 0.4313(14) 0.4251(7)
H7 H -0.12840 0.38040 0.42080
H8 H -0.16680 0.46120 0.43810
H9 H -0.04230 0.43350 0.45220
C4? C -0.020(3) 0.4740(19) 0.4321(6)
H10? H 0.00470 0.42630 0.44620
H11? H -0.08700 0.48980 0.45270
H12? H 0.04020 0.50990 0.43720
C5? C -0.2089(10) 0.465(2) 0.3583(18)
H13? H -0.23640 0.43840 0.32550
H14? H -0.23750 0.51520 0.35760
H15? H -0.23510 0.44030 0.39220
C6? C -0.025(3) 0.5602(9) 0.3332(14)
H16? H -0.05990 0.56750 0.29660
H17? H 0.05610 0.56750 0.33040
H18? H -0.05680 0.59540 0.35970
N2 N 0.1443(11) 0.3027(6) 0.2673(4)
P2 P 0.2129(5) 0.2396(2) 0.23818(18)
C7 C 0.147(2) 0.2025(13) 0.1749(8)
H19 H 0.07230 0.18390 0.18380
H20 H 0.19380 0.16250 0.16020
H21 H 0.14130 0.24120 0.14680
C8 C 0.240(2) 0.1565(9) 0.2791(8)
H22 H 0.17060 0.14070 0.29740
H23 H 0.29730 0.16700 0.30750
H24 H 0.26730 0.11760 0.25440
C9 C 0.3538(15) 0.2657(16) 0.2135(13)
H25 H 0.34770 0.30800 0.18870
H26 H 0.38750 0.22460 0.19330
H27 H 0.40120 0.27830 0.24550
C10? C 0.337(2) 0.1989(19) 0.2726(12)
H28? H 0.39460 0.23650 0.27770
H29? H 0.36670 0.15930 0.24940
H30? H 0.31470 0.17930 0.30900
C11? C 0.270(3) 0.2602(19) 0.1685(8)
H31? H 0.30390 0.30900 0.16870
H32? H 0.20840 0.25900 0.14110
H33? H 0.32640 0.22360 0.15860
C12? C 0.127(3) 0.1574(14) 0.2238(18)
H34? H 0.05330 0.17240 0.20980
H35? H 0.11780 0.12920 0.25820
H36? H 0.16500 0.12720 0.19580
N3 N 0.2707(12) 0.3568(6) 0.3978(4)
Si1 Si 0.3693(6) 0.4257(4) 0.3963(2)
C13 C 0.5163(11) 0.3960(11) 0.4201(7)
H37 H 0.51200 0.37640 0.45800
H38 H 0.56700 0.43820 0.41950
H39 H 0.54490 0.35810 0.39490
C14 C 0.3275(19) 0.5085(8) 0.4415(7)
H40 H 0.25240 0.52540 0.43070
H41 H 0.38200 0.54810 0.43600
H42 H 0.32690 0.49410 0.48080
C15 C 0.3834(16) 0.4634(10) 0.3220(5)
H43 H 0.30950 0.47930 0.30860
H44 H 0.41270 0.42500 0.29750
H45 H 0.43520 0.50510 0.32210
Si2 Si 0.2498(6) 0.2896(3) 0.44732(19)
C16 C 0.1112(11) 0.2396(8) 0.4320(6)
H46 H 0.11370 0.21910 0.39430
H47 H 0.04850 0.27420 0.43480
H48 H 0.10070 0.20000 0.45910
C17 C 0.2401(16) 0.3287(9) 0.5211(4)
H49 H 0.18090 0.36600 0.52250
H50 H 0.31230 0.35090 0.53130
H51 H 0.22210 0.28940 0.54740
C18 C 0.3667(13) 0.2172(8) 0.4473(7)
H52 H 0.37400 0.19640 0.40990
H53 H 0.34780 0.17830 0.47380
H54 H 0.43790 0.24010 0.45820
N1F* N -0.0226(11) 0.4107(6) 0.1754(4)
Zn2F* Zn -0.16114(17) 0.35722(10) 0.16222(7)
N2F* N -0.1443(11) 0.3027(6) 0.2327(4)
P2F* P -0.2129(5) 0.2396(2) 0.26182(18)
C7F* C -0.147(2) 0.2025(13) 0.3251(8)
H19F* H -0.07230 0.18390 0.31620
H20F* H -0.19380 0.16250 0.33980
H21F* H -0.14130 0.24120 0.35320
C8F* C -0.240(2) 0.1565(9) 0.2209(8)
H22F* H -0.17060 0.14070 0.20260
H23F* H -0.29730 0.16700 0.19250
H24F* H -0.26730 0.11760 0.24560
C9F* C -0.3538(15) 0.2657(16) 0.2865(13)
H25F* H -0.34770 0.30800 0.31130
H26F* H -0.38750 0.22460 0.30670
H27F* H -0.40120 0.27830 0.25450
N3F* N -0.2707(12) 0.3568(6) 0.1022(4)
Si1F* Si -0.3693(6) 0.4257(4) 0.1037(2)
C13F* C -0.5163(11) 0.3960(11) 0.0799(7)
H37F* H -0.51200 0.37640 0.04200
H38F* H -0.56700 0.43820 0.08050
H39F* H -0.54490 0.35810 0.10510
C14F* C -0.3275(19) 0.5085(8) 0.0585(7)
H40F* H -0.25240 0.52540 0.06930
H41F* H -0.38200 0.54810 0.06400
H42F* H -0.32690 0.49410 0.01920
C15F* C -0.3834(16) 0.4634(10) 0.1780(5)
H43F* H -0.30950 0.47930 0.19140
H44F* H -0.41270 0.42500 0.20250
H45F* H -0.43520 0.50510 0.17790
Si2F* Si -0.2498(6) 0.2896(3) 0.05268(19)
C16F* C -0.1112(11) 0.2396(8) 0.0680(6)
H46F* H -0.11370 0.21910 0.10570
H47F* H -0.04850 0.27420 0.06520
H48F* H -0.10070 0.20000 0.04090
C17F* C -0.2401(16) 0.3287(9) -0.0211(4)
H49F* H -0.18090 0.36600 -0.02250
H50F* H -0.31230 0.35090 -0.03130
H51F* H -0.22210 0.28940 -0.04740
C18F* C -0.3667(13) 0.2172(8) 0.0527(7)
H52F* H -0.37400 0.19640 0.09010
H53F* H -0.34780 0.17830 0.02620
H54F* H -0.43790 0.24010 0.04180
P1F* P 0.0542(5) 0.4663(2) 0.14247(17)
C1F* C 0.1886(14) 0.4845(13) 0.1785(10)
H1F* H 0.17410 0.49430 0.21800
H2F* H 0.22520 0.52720 0.16160
H3F* H 0.23780 0.44170 0.17500
C2F* C 0.004(2) 0.5585(8) 0.1259(12)
H4F* H -0.01540 0.58410 0.16040
H5F* H -0.06270 0.55510 0.10210
H6F* H 0.06320 0.58550 0.10630
C3F* C 0.104(2) 0.4313(14) 0.0749(7)
H7F* H 0.12840 0.38040 0.07920
H8F* H 0.16680 0.46120 0.06190
H9F* H 0.04230 0.43350 0.04780
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
P 1.05
Si 1.20
Zn 1.12
|
1100552.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-07 03:25:53 +0200 (Mon, 07 Mar 2016) $
#$Revision: 177976 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100552.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100552
loop_
_publ_author_name
'Aurich, Hans G\"unter'
'Soeberdt, Michael'
'Harms, Klaus'
_publ_section_title
;
Formation of Chiral N-Oxides from 2-Azabicyclo[3.3.0]octanes
;
_journal_coden_ASTM EJOCFK
_journal_issue 5
_journal_name_full 'European Journal of Organic Chemistry'
_journal_page_first 1249
_journal_page_last 1252
_journal_paper_doi
10.1002/(sici)1099-0690(199905)1999:5<1249::aid-ejoc1249>3.0.co;2-p
_journal_volume 1999
_journal_year 1999
_chemical_formula_sum 'C27 H29 N 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 5.9843(4)
_cell_length_b 15.9963(11)
_cell_length_c 21.462(2)
_cod_original_formula_sum 'C27 H29 N1 O2'
_cod_database_code 1100552
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.1866(3) 0.56488(13) 0.19185(10)
H1 H 0.183(7) 0.505(2) 0.1780(18)
C1 C -0.1934(5) 0.38425(16) 0.09046(13)
H2 H -0.08660 0.39100 0.05560
C2 C -0.0462(4) 0.57731(16) 0.19961(12)
O2 O 0.1226(3) 0.42205(12) 0.14989(10)
N1 N -0.1094(4) 0.43205(13) 0.14762(11)
C3 C -0.1727(5) 0.52566(16) 0.14764(13)
H3 H -0.33470 0.52940 0.15660
C4 C -0.1340(5) 0.56466(16) 0.08397(13)
C5 C -0.2062(6) 0.38289(17) 0.20113(14)
H4 H -0.36730 0.39250 0.20510
H5 H -0.13280 0.39710 0.24050
C6 C -0.1563(6) 0.29297(18) 0.18199(14)
H6 H -0.00100 0.27830 0.19150
H7 H -0.25570 0.25380 0.20360
C7 C -0.3033(5) 0.61404(17) 0.05917(14)
H8 H -0.44070 0.61860 0.08010
C8 C -0.2700(6) 0.65676(18) 0.00344(15)
H9 H -0.38480 0.69020 -0.01310
C9 C -0.1980(6) 0.29129(17) 0.11193(14)
H10 H -0.07990 0.25890 0.09050
C10 C -0.4312(7) 0.2600(2) 0.09236(19)
H11 H -0.42240 0.20320 0.07550
H12 H -0.53350 0.26000 0.12800
C11 C -0.0690(6) 0.65019(19) -0.02769(14)
H13 H -0.04640 0.67960 -0.06510
C12 C 0.0982(5) 0.6006(2) -0.00403(14)
H14 H 0.23410 0.59530 -0.02560
C13 C -0.5098(7) 0.32092(19) 0.04286(17)
H15 H -0.67280 0.31990 0.03860
H16 H -0.44160 0.30860 0.00240
C14 C 0.0659(5) 0.55819(18) 0.05208(14)
H17 H 0.18140 0.52490 0.06840
C15 C -0.4295(5) 0.40437(18) 0.06833(15)
H18 H -0.52370 0.42330 0.10290
H19 H -0.42820 0.44730 0.03580
C16 C -0.0994(5) 0.67030(16) 0.18805(13)
C17 C -0.3072(5) 0.70354(17) 0.20236(14)
H20 H -0.41890 0.66890 0.21920
C18 C -0.3513(5) 0.78790(18) 0.19195(15)
H21 H -0.49320 0.80970 0.20140
C19 C -0.1889(6) 0.83966(17) 0.16799(15)
H22 H -0.21830 0.89680 0.16170
C20 C 0.0173(5) 0.80686(18) 0.15333(14)
H23 H 0.12840 0.84180 0.13660
C21 C 0.0631(5) 0.72238(17) 0.16304(14)
H24 H 0.20420 0.70070 0.15260
C22 C -0.1145(5) 0.55857(16) 0.26790(13)
C23 C -0.3271(5) 0.53629(17) 0.28650(13)
H25 H -0.44020 0.52890 0.25660
C24 C -0.3746(5) 0.52473(18) 0.34966(13)
H26 H -0.51920 0.50840 0.36180
C25 C -0.2140(6) 0.53679(18) 0.39423(13)
H27 H -0.24740 0.52840 0.43660
C26 C -0.0033(5) 0.56128(18) 0.37634(14)
H28 H 0.10700 0.57120 0.40660
C27 C 0.0473(5) 0.57149(16) 0.31343(13)
H29 H 0.19250 0.58730 0.30160
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
|
1100553.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-07 03:25:53 +0200 (Mon, 07 Mar 2016) $
#$Revision: 177976 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100553.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100553
loop_
_publ_author_name
'Aurich, Hans G\"unter'
'Soeberdt, Michael'
'Harms, Klaus'
_publ_section_title
;
Formation of Chiral N-Oxides from 2-Azabicyclo[3.3.0]octanes
;
_journal_coden_ASTM EJOCFK
_journal_issue 5
_journal_name_full 'European Journal of Organic Chemistry'
_journal_page_first 1249
_journal_page_last 1252
_journal_paper_doi
10.1002/(sici)1099-0690(199905)1999:5<1249::aid-ejoc1249>3.0.co;2-p
_journal_volume 1999
_journal_year 1999
_chemical_formula_sum 'C10 H21 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 116.865(18)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 8.882(3)
_cell_length_b 8.0450(12)
_cell_length_c 8.9151(16)
_cod_original_sg_symbol_H-M 'P 21'
_cod_original_formula_sum 'C10 H21 N1 O3'
_cod_database_code 1100553
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 0.4320(3) -0.2274(3) 0.3330(3)
H1 H 0.48630 -0.27680 0.27070
H2 H 0.49850 -0.13220 0.39400
O1 O 0.4259(2) -0.3443(2) 0.4477(3)
H3 H 0.541(5) -0.366(4) 0.526(5)
C2 C 0.2550(3) -0.1705(3) 0.2111(3)
H4 H 0.18050 -0.26770 0.17990
C3 C 0.2512(3) -0.0993(3) 0.0523(3)
H5 H 0.13730 -0.07080 -0.02510
H6 H 0.29340 -0.18040 0.00180
H7 H 0.32060 -0.00160 0.07950
C4 C 0.0005(3) -0.0054(2) 0.1838(3)
H8 H -0.01360 0.07390 0.09490
N1 N 0.1867(2) -0.04317(18) 0.2905(2)
O2 O 0.27351(18) 0.10651(17) 0.3133(2)
C5 C 0.1936(3) -0.0943(3) 0.4560(3)
H9 H 0.30810 -0.08960 0.54570
H10 H 0.14990 -0.20590 0.44990
C6 C 0.0818(3) 0.0332(4) 0.4829(3)
H11 H 0.14580 0.13210 0.53690
H12 H 0.03350 -0.01250 0.55230
C7 C -0.0570(3) 0.0737(3) 0.3060(3)
H13 H -0.06760 0.19440 0.28940
C8 C -0.2300(3) -0.0032(4) 0.2610(4)
H14 H -0.22280 -0.08020 0.34780
H15 H -0.31170 0.08250 0.24860
C9 C -0.2808(3) -0.0938(4) 0.0956(4)
H16 H -0.35590 -0.18590 0.08380
H17 H -0.33600 -0.01910 0.00090
C10 C -0.1144(3) -0.1553(3) 0.1081(3)
H18 H -0.12390 -0.18310 -0.00170
H19 H -0.07400 -0.25170 0.18100
O3 O 0.1567(2) -0.5699(2) 0.2951(3)
H20 H 0.200(5) -0.675(6) 0.305(5)
H21 H 0.248(5) -0.508(5) 0.353(4)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
|
1100554.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-07 16:11:33 +0200 (Mon, 07 Mar 2016) $
#$Revision: 177991 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100554.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100554
loop_
_publ_author_name
'Schlecht, Sabine'
'Deubel, Dirk V.'
'Frenking, Gernot'
'Geiseler, Gertraud'
'Harms, Klaus'
'Magull, J\"org'
'Dehnicke, Kurt'
_publ_section_title
;
Phosphaniminato-Komplexe von Rhenium(VII). Synthesen und
Kristallstrukturen von [ReO~3~(NPR~3~)] (R = Ph, Et) sowie
von [ReO(OSiMe~3~)~3~(Me~3~SiNPEt~3~)]
;
_journal_coden_ASTM ZAACAB
_journal_issue 6
_journal_name_full
'Zeitschrift f\"ur Anorganische und Allgemeine Chemie'
_journal_page_first 887
_journal_page_last 891
_journal_paper_doi
10.1002/(sici)1521-3749(199906)625:6<887::aid-zaac887>3.0.co;2-s
_journal_volume 625
_journal_year 1999
_chemical_formula_sum 'C18 H15 N O3 P Re'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90
_cell_angle_beta 112.46(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.577(1)
_cell_length_b 17.991(4)
_cell_length_c 10.827(1)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_original_formula_sum 'C18 H15 N1 O3 P1 Re1'
_cod_database_code 1100554
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
Re1 Re 0.26785(3) 0.02631(2) 0.32466(3)
N1 N 0.2192(9) 0.0743(4) 0.4478(7)
P1 P 0.1915(2) 0.13848(11) 0.5367(2)
C1 C 0.2741(9) 0.2248(5) 0.5166(8)
C2 C 0.2721(11) 0.2431(5) 0.3889(9)
H1 H 0.22990 0.21020 0.31670
C3 C 0.3326(11) 0.3097(6) 0.3717(10)
H2 H 0.32960 0.32270 0.28660
C4 C 0.3966(10) 0.3569(5) 0.4755(10)
H3 H 0.44040 0.40130 0.46200
C5 C 0.3986(10) 0.3406(5) 0.6021(10)
H4 H 0.44070 0.37420 0.67320
C6 C 0.3371(10) 0.2738(5) 0.6209(8)
H5 H 0.33850 0.26180 0.70590
C7 C 0.2723(9) 0.1147(4) 0.7111(8)
C8 C 0.4287(9) 0.1143(5) 0.7741(8)
H6 H 0.48970 0.12490 0.72590
C9 C 0.4939(10) 0.0977(5) 0.9106(9)
H7 H 0.59940 0.09960 0.95580
C10 C 0.4045(11) 0.0788(5) 0.9784(9)
H8 H 0.44910 0.06770 1.07000
C11 C 0.2488(11) 0.0759(5) 0.9135(9)
H9 H 0.18880 0.06080 0.96030
C12 C 0.1816(9) 0.0951(5) 0.7799(8)
H10 H 0.07580 0.09480 0.73620
C13 C -0.0079(9) 0.1515(4) 0.4893(7)
C14 C -0.0615(10) 0.2155(5) 0.5260(9)
H11 H 0.00590 0.25260 0.57550
C15 C -0.2175(12) 0.2246(6) 0.4885(12)
H12 H -0.25530 0.26780 0.51360
C16 C -0.3153(11) 0.1705(6) 0.4150(11)
H13 H -0.42000 0.17750 0.38850
C17 C -0.2627(11) 0.1073(6) 0.3801(10)
H14 H -0.33090 0.07020 0.33190
C18 C -0.1077(10) 0.0970(5) 0.4153(9)
H15 H -0.07120 0.05370 0.38930
O1 O 0.365(1) 0.0827(5) 0.2607(8)
O2 O 0.3686(13) -0.0531(5) 0.3864(10)
O3 O 0.1060(8) 0.0012(5) 0.1983(9)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
P 1.05
Re 1.35
|
1100555.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-07 03:48:32 +0200 (Mon, 07 Mar 2016) $
#$Revision: 177978 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100555.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100555
loop_
_publ_author_name
'Schlecht, Sabine'
'Deubel, Dirk V.'
'Frenking, Gernot'
'Geiseler, Gertraud'
'Harms, Klaus'
'Magull, J\"org'
'Dehnicke, Kurt'
_publ_section_title
;
Phosphaniminato-Komplexe von Rhenium(VII). Synthesen und
Kristallstrukturen von [ReO~3~(NPR~3~)] (R = Ph, Et) sowie
von [ReO(OSiMe~3~)~3~(Me~3~SiNPEt~3~)]
;
_journal_coden_ASTM ZAACAB
_journal_issue 6
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 887
_journal_page_last 891
_journal_paper_doi
10.1002/(sici)1521-3749(199906)625:6<887::aid-zaac887>3.0.co;2-s
_journal_volume 625
_journal_year 1999
_chemical_formula_sum 'C6 H15 N O3 P Re'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90
_cell_angle_beta 95.68(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.300(1)
_cell_length_b 11.749(1)
_cell_length_c 11.465(1)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_original_formula_sum 'C6 H15 N1 O3 P1 Re1'
_cod_database_code 1100555
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
Re1 Re 0.14510(2) 0.05328(1) 0.82201(1)
P1 P 0.33040(12) 0.21956(9) 1.03008(9)
N1 N 0.2700(4) 0.1432(3) 0.9187(3)
O1 O -0.0403(4) 0.1152(4) 0.7866(3)
O2 O 0.2367(5) 0.0355(4) 0.6964(3)
O3 O 0.1198(6) -0.0754(3) 0.8858(5)
C1 C 0.4480(6) 0.3360(4) 0.9852(4)
H1 H 0.37590 0.38830 0.93670
H2 H 0.49250 0.37840 1.05580
C2 C 0.5868(7) 0.3015(6) 0.9160(5)
H3 H 0.63910 0.36990 0.88850
H4 H 0.54510 0.25530 0.84850
H5 H 0.66590 0.25710 0.96630
C3 C 0.4547(6) 0.1352(4) 1.1339(4)
H6 H 0.55190 0.11040 1.09730
H7 H 0.49150 0.18340 1.20220
C4 C 0.3716(6) 0.0313(5) 1.1770(5)
H8 H 0.45000 -0.01430 1.22670
H9 H 0.32730 -0.01440 1.10980
H10 H 0.28350 0.05500 1.22260
C5 C 0.1635(5) 0.2751(4) 1.0991(4)
H11 H 0.10590 0.21120 1.13290
H12 H 0.20570 0.32520 1.16460
C6 C 0.0437(6) 0.3420(5) 1.0173(5)
H13 H -0.04080 0.37360 1.06180
H14 H -0.00580 0.29150 0.95580
H15 H 0.10020 0.40410 0.98150
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
P 1.05
Re 1.35
|
1100556.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-07 03:48:32 +0200 (Mon, 07 Mar 2016) $
#$Revision: 177978 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100556.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100556
loop_
_publ_author_name
'Schlecht, Sabine'
'Deubel, Dirk V.'
'Frenking, Gernot'
'Geiseler, Gertraud'
'Harms, Klaus'
'Magull, J\"org'
'Dehnicke, Kurt'
_publ_section_title
;
Phosphaniminato-Komplexe von Rhenium(VII). Synthesen und
Kristallstrukturen von [ReO~3~(NPR~3~)] (R = Ph, Et) sowie
von [ReO(OSiMe~3~)~3~(Me~3~SiNPEt~3~)]
;
_journal_coden_ASTM ZAACAB
_journal_issue 6
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 887
_journal_page_last 891
_journal_paper_doi
10.1002/(sici)1521-3749(199906)625:6<887::aid-zaac887>3.0.co;2-s
_journal_volume 625
_journal_year 1999
_chemical_formula_sum 'C18 H51 N O4 P Re Si4'
_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 105.841(5)
_cell_angle_beta 99.654(6)
_cell_angle_gamma 110.541(5)
_cell_formula_units_Z 2
_cell_length_a 11.7748(9)
_cell_length_b 11.9929(9)
_cell_length_c 13.0829(10)
_cod_original_formula_sum 'C18 H51 N1 O4 P1 Re1 Si4'
_cod_database_code 1100556
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
Re1 Re 0.72173(4) 0.74949(4) 0.75102(3)
P1 P 0.7771(3) 0.6579(3) 0.5159(2)
Si1 Si 0.9993(3) 0.8605(3) 0.7127(2)
Si2 Si 0.7083(3) 1.0364(3) 0.7540(3)
Si3 Si 0.8148(3) 0.5666(3) 0.8760(2)
Si4 Si 0.5597(3) 0.7685(3) 0.9337(2)
O1 O 0.5851(9) 0.6326(8) 0.6672(7)
O2 O 0.7250(7) 0.9039(7) 0.7317(6)
O3 O 0.8138(7) 0.6654(6) 0.8132(6)
O4 O 0.6862(7) 0.8035(6) 0.8923(6)
N1 N 0.8400(8) 0.7547(8) 0.6432(6)
C1 C 0.8923(11) 0.6829(11) 0.4365(9)
H1 H 0.92220 0.77180 0.43840
H2 H 0.96650 0.67250 0.47330
C2 C 0.8405(12) 0.5925(13) 0.3155(10)
H3 H 0.80710 0.50410 0.31250
H4 H 0.90880 0.60730 0.28020
H5 H 0.77250 0.60800 0.27620
C3 C 0.7183(10) 0.4915(10) 0.5017(9)
H6 H 0.65510 0.47420 0.54320
H7 H 0.67460 0.43780 0.42240
C4 C 0.8213(12) 0.4536(11) 0.5437(10)
H8 H 0.88150 0.46530 0.50000
H9 H 0.78340 0.36380 0.53650
H10 H 0.86580 0.50700 0.62200
C5 C 0.6444(10) 0.6756(10) 0.4448(9)
H11 H 0.60720 0.60970 0.36920
H12 H 0.57920 0.65950 0.48440
C6 C 0.6758(12) 0.8064(12) 0.4349(11)
H13 H 0.72460 0.87330 0.50790
H14 H 0.59690 0.81390 0.40780
H15 H 0.72590 0.81600 0.38250
C7 C 1.0110(11) 0.9492(11) 0.8584(9)
H16 H 0.96010 0.99860 0.85760
H17 H 1.09980 1.00720 0.89900
H18 H 0.97930 0.88850 0.89500
C8 C 1.0591(12) 0.9808(11) 0.6473(10)
H19 H 1.08200 0.94280 0.58210
H20 H 1.13390 1.05480 0.70100
H21 H 0.99270 1.00800 0.62450
C9 C 1.1056(12) 0.7752(11) 0.7182(11)
H22 H 1.07210 0.70830 0.74860
H23 H 1.19110 0.83610 0.76580
H24 H 1.10900 0.73650 0.64310
C10 C 0.5464(13) 1.0012(14) 0.6747(11)
H25 H 0.53200 0.95600 0.59570
H26 H 0.53730 1.08130 0.68420
H27 H 0.48420 0.94770 0.70200
C11 C 0.7429(13) 1.1218(11) 0.905(1)
H28 H 0.69340 1.06340 0.93710
H29 H 0.71990 1.19430 0.91590
H30 H 0.83350 1.15280 0.94180
C12 C 0.8236(15) 1.1420(12) 0.7014(13)
H31 H 0.91010 1.15790 0.73920
H32 H 0.81580 1.22320 0.71630
H33 H 0.80540 1.10010 0.62120
C13 C 0.6708(13) 0.4136(11) 0.8062(12)
H34 H 0.59500 0.42970 0.80810
H35 H 0.67340 0.35480 0.84480
H36 H 0.66820 0.37580 0.72880
C14 C 0.8299(13) 0.6384(12) 1.0254(10)
H37 H 0.91180 0.71250 1.06190
H38 H 0.82460 0.57510 1.06070
H39 H 0.76120 0.66550 1.03240
C15 C 0.9554(13) 0.5305(12) 0.8643(11)
H40 H 0.95300 0.50110 0.78600
H41 H 0.95340 0.46380 0.89450
H42 H 1.03340 0.60780 0.90630
C16 C 0.6107(11) 0.8553(12) 1.0865(9)
H43 H 0.67420 0.83210 1.12260
H44 H 0.53710 0.83210 1.11490
H45 H 0.64750 0.94750 1.10240
C17 C 0.4436(12) 0.8133(12) 0.8632(11)
H46 H 0.48060 0.90590 0.88120
H47 H 0.36760 0.78830 0.88820
H48 H 0.42060 0.76970 0.78270
C18 C 0.4802(11) 0.5951(11) 0.9043(10)
H49 H 0.45510 0.54850 0.82410
H50 H 0.40470 0.57670 0.93040
H51 H 0.53870 0.56820 0.94280
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
P 1.05
Re 1.35
Si 1.20
|
1100557.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-07 03:56:37 +0200 (Mon, 07 Mar 2016) $
#$Revision: 177979 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100557.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100557
loop_
_publ_author_name
'Chitsaz, Soheila'
'Harms, Klaus'
'Neum\"uller, Bernhard'
'Dehnicke, Kurt'
_publ_section_title
;
Phosphaniminato-Komplexe von Bismut(III). Die Kristallstrukturen von
[BiF~2~(NPEt~3~)(HNPEt~3~)]~2~ und [Bi~2~I(NPPh~3~)~4~]I~3~
;
_journal_coden_ASTM ZAACAB
_journal_issue 6
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 939
_journal_page_last 944
_journal_paper_doi
10.1002/(sici)1521-3749(199906)625:6<939::aid-zaac939>3.0.co;2-#
_journal_volume 625
_journal_year 1999
_chemical_formula_sum 'C24 H62 Bi2 F4 N4 P4'
_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 92.55(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 21.0503(18)
_cell_length_b 11.958(1)
_cell_length_c 7.282(1)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 1100557
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
Bi1 Bi -0.01401(1) 0.00431(2) 0.24244(2)
F1 F 0.0498(2) 0.1520(3) 0.2683(5)
F2 F -0.09431(17) 0.0870(3) 0.3751(4)
P1 P -0.10286(7) 0.16798(11) -0.03107(19)
P2 P -0.12304(7) -0.24381(12) 0.26883(19)
N1 N -0.0479(2) 0.0794(4) -0.0099(5)
N2 N -0.0894(3) -0.1485(4) 0.1587(7)
H1 H -0.076(3) -0.174(5) 0.055(5)
C1 C -0.0953(3) 0.2906(5) 0.1151(8)
H2 H -0.13210 0.34030 0.08800
H3 H -0.09700 0.26670 0.24500
C2 C -0.0352(3) 0.3563(5) 0.0931(10)
H4 H -0.03220 0.41560 0.18600
H5 H -0.03580 0.38970 -0.02980
H6 H 0.00160 0.30640 0.10890
C3 C -0.1058(3) 0.2197(5) -0.2653(7)
H7 H -0.06530 0.25880 -0.28660
H8 H -0.10850 0.15480 -0.34970
C4 C -0.1604(3) 0.2988(6) -0.3155(9)
H9 H -0.15870 0.32010 -0.44520
H10 H -0.15690 0.36590 -0.23850
H11 H -0.20090 0.26130 -0.29520
C5 C -0.1811(3) 0.1145(5) 0.0088(8)
H12 H -0.18250 0.08990 0.13840
H13 H -0.21250 0.17560 -0.01020
C6 C -0.2000(3) 0.0178(6) -0.1155(11)
H14 H -0.24180 -0.01040 -0.08290
H15 H -0.16850 -0.04210 -0.10050
H16 H -0.20220 0.04310 -0.24360
C7 C -0.1662(3) -0.1855(5) 0.4536(8)
H17 H -0.18640 -0.24720 0.52030
H18 H -0.13560 -0.14820 0.54090
C8 C -0.2170(3) -0.1021(6) 0.3934(9)
H19 H -0.24240 -0.08270 0.49840
H20 H -0.24460 -0.13500 0.29590
H21 H -0.19690 -0.03440 0.34700
C9 C -0.1799(3) -0.3238(6) 0.1274(8)
H22 H -0.19700 -0.38520 0.20180
H23 H -0.21590 -0.27460 0.08840
C10 C -0.1510(4) -0.3727(6) -0.0415(9)
H24 H -0.18350 -0.41500 -0.11270
H25 H -0.11590 -0.42270 -0.00370
H26 H -0.13490 -0.31220 -0.11730
C11 C -0.0693(3) -0.3432(5) 0.3779(8)
H27 H -0.04130 -0.37200 0.28310
H28 H -0.04200 -0.30220 0.46920
C12 C -0.0975(4) -0.4437(6) 0.475(1)
H29 H -0.06320 -0.48680 0.53680
H30 H -0.12030 -0.49120 0.38440
H31 H -0.12700 -0.41760 0.56600
Bi1B Bi 0.01401(1) -0.00431(2) -0.24244(2)
F1B F -0.0498(2) -0.1520(3) -0.2683(5)
F2B F 0.09431(17) -0.0870(3) -0.3751(4)
N1B N 0.0479(2) -0.0794(4) 0.0099(5)
P1B P 0.10286(7) -0.16798(11) 0.03107(19)
C1B C 0.0953(3) -0.2906(5) -0.1151(8)
H2B H 0.13210 -0.34030 -0.08800
H3B H 0.09700 -0.26670 -0.24500
C2B C 0.0352(3) -0.3563(5) -0.0931(10)
H4B H 0.03220 -0.41560 -0.18600
H5B H 0.03580 -0.38970 0.02980
H6B H -0.00160 -0.30640 -0.10890
C3B C 0.1058(3) -0.2197(5) 0.2653(7)
H7B H 0.06530 -0.25880 0.28660
H8B H 0.10850 -0.15480 0.34970
C4B C 0.1604(3) -0.2988(6) 0.3155(9)
H9B H 0.15870 -0.32010 0.44520
H10B H 0.15690 -0.36590 0.23850
H11B H 0.20090 -0.26130 0.29520
C5B C 0.1811(3) -0.1145(5) -0.0088(8)
H12B H 0.18250 -0.08990 -0.13840
H13B H 0.21250 -0.17560 0.01020
C6B C 0.2000(3) -0.0178(6) 0.1155(11)
H14B H 0.24180 0.01040 0.08290
H15B H 0.16850 0.04210 0.10050
H16B H 0.20220 -0.04310 0.24360
N2B N 0.0894(3) 0.1485(4) -0.1587(7)
P2B P 0.12304(7) 0.24381(12) -0.26883(19)
C7B C 0.1662(3) 0.1855(5) -0.4536(8)
H17B H 0.18640 0.24720 -0.52030
H18B H 0.13560 0.14820 -0.54090
C8B C 0.2170(3) 0.1021(6) -0.3934(9)
H19B H 0.24240 0.08270 -0.49840
H20B H 0.24460 0.13500 -0.29590
H21B H 0.19690 0.03440 -0.34700
C9B C 0.1799(3) 0.3238(6) -0.1274(8)
H22B H 0.19700 0.38520 -0.20180
H23B H 0.21590 0.27460 -0.08840
C10B C 0.1510(4) 0.3727(6) 0.0415(9)
H24B H 0.18350 0.41500 0.11270
H25B H 0.11590 0.42270 0.00370
H26B H 0.13490 0.31220 0.11730
C11B C 0.0693(3) 0.3432(5) -0.3779(8)
H27B H 0.04130 0.37200 -0.28310
H28B H 0.04200 0.30220 -0.46920
C12B C 0.0975(4) 0.4437(6) -0.475(1)
H29B H 0.06320 0.48680 -0.53680
H30B H 0.12030 0.49120 -0.38440
H31B H 0.12700 0.41760 -0.56600
H1B H 0.076(3) 0.174(5) -0.055(5)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Bi 1.54
F 0.64
N 0.68
P 1.05
|
1100558.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-07 03:56:37 +0200 (Mon, 07 Mar 2016) $
#$Revision: 177979 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100558.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100558
loop_
_publ_author_name
'Chitsaz, Soheila'
'Harms, Klaus'
'Neum\"uller, Bernhard'
'Dehnicke, Kurt'
_publ_section_title
;
Phosphaniminato-Komplexe von Bismut(III). Die Kristallstrukturen von
[BiF~2~(NPEt~3~)(HNPEt~3~)]~2~ und [Bi~2~I(NPPh~3~)~4~]I~3~
;
_journal_coden_ASTM ZAACAB
_journal_issue 6
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 939
_journal_page_last 944
_journal_paper_doi
10.1002/(sici)1521-3749(199906)625:6<939::aid-zaac939>3.0.co;2-#
_journal_volume 625
_journal_year 1999
_chemical_formula_sum 'C74.5 H65 Bi2 Cl5 I4 N4 P4'
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_cell_angle_alpha 90
_cell_angle_beta 105.82(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 15.426(2)
_cell_length_b 24.091(4)
_cell_length_c 21.735(5)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 1100558
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
Bi1 Bi 0.35600(3) 0.09547(2) 0.33453(2)
Bi2 Bi 0.12507(3) 0.09397(2) 0.30170(2)
I1 I 0.25740(8) 0.09091(5) 0.46794(5)
I2 I 0.23980(9) 0.13156(6) 0.65151(7)
I3 I 0.24770(7) 0.16937(4) 0.77817(7)
I4 I 0.27320(9) 0.20414(5) 0.91490(7)
N1 N 0.3986(6) 0.0974(4) 0.2511(5)
P1 P 0.5013(2) 0.09759(15) 0.2543(2)
C1 C 0.5773(9) 0.1001(5) 0.3344(6)
C2 C 0.5932(10) 0.0503(6) 0.3685(8)
H1 H 0.5669(10) 0.0173(6) 0.3491(8)
C3 C 0.6479(12) 0.0493(7) 0.4312(8)
H2 H 0.6618(12) 0.0155(7) 0.4534(8)
C4 C 0.6808(10) 0.0981(7) 0.4597(7)
H3 H 0.716(1) 0.0978(7) 0.5025(7)
C5 C 0.6643(12) 0.1474(7) 0.4282(8)
H4 H 0.6871(12) 0.1806(7) 0.4490(8)
C6 C 0.6133(10) 0.1478(6) 0.3650(7)
H5 H 0.6033(10) 0.1817(6) 0.3426(7)
C7 C 0.5298(11) 0.1539(5) 0.2092(7)
C8 C 0.6199(10) 0.1668(6) 0.2101(8)
H6 H 0.6678(10) 0.1466(6) 0.2367(8)
C9 C 0.6374(12) 0.2084(7) 0.1727(8)
H7 H 0.6971(12) 0.2182(7) 0.1750(8)
C10 C 0.5676(16) 0.2356(7) 0.1321(9)
H8 H 0.5812(16) 0.2632(7) 0.1056(9)
C11 C 0.4793(15) 0.2251(7) 0.1275(10)
H9 H 0.4328(15) 0.2449(7) 0.0989(10)
C12 C 0.4606(12) 0.1834(6) 0.1674(9)
H10 H 0.4005(12) 0.1754(6) 0.1659(9)
C13 C 0.5353(9) 0.0368(5) 0.2192(7)
C14 C 0.6221(11) 0.0211(5) 0.2278(8)
H11 H 0.6675(11) 0.0426(5) 0.2551(8)
C15 C 0.6477(12) -0.0250(6) 0.1986(8)
H12 H 0.7084(12) -0.0360(6) 0.2082(8)
C16 C 0.5824(12) -0.0539(6) 0.1558(7)
H13 H 0.5985(12) -0.0845(6) 0.1345(7)
C17 C 0.4923(13) -0.0387(6) 0.1431(9)
H14 H 0.4473(13) -0.0588(6) 0.1137(9)
C18 C 0.4708(11) 0.0061(6) 0.1744(7)
H15 H 0.4101(11) 0.0168(6) 0.1654(7)
N2 N 0.2392(7) 0.0396(4) 0.2965(5)
P2 P 0.2419(3) -0.02317(13) 0.2760(2)
C19 C 0.3495(9) -0.0524(5) 0.3191(6)
C20 C 0.407(1) -0.0792(5) 0.2895(7)
H16 H 0.3894(10) -0.0852(5) 0.2451(7)
C21 C 0.4909(11) -0.0971(7) 0.3263(10)
H17 H 0.5310(11) -0.1138(7) 0.3062(10)
C22 C 0.5161(11) -0.0907(7) 0.391(1)
H18 H 0.5718(11) -0.1046(7) 0.4153(10)
C23 C 0.4611(11) -0.0643(6) 0.4204(8)
H19 H 0.4802(11) -0.0585(6) 0.4648(8)
C24 C 0.3777(5) -0.0460(3) 0.3863(3)
H20 H 0.3392(5) -0.0291(3) 0.4077(3)
C25 C 0.1544(5) -0.0661(3) 0.2936(3)
C26 C 0.1761(5) -0.1056(3) 0.3420(3)
H21 H 0.2378(5) -0.1111(3) 0.3657(3)
C27 C 0.1085(5) -0.1371(3) 0.3560(3)
H22 H 0.1235(5) -0.1644(3) 0.3894(3)
C28 C 0.0192(5) -0.1292(3) 0.3217(3)
H23 H -0.0275(5) -0.1510(3) 0.3314(3)
C29 C -0.0026(5) -0.0896(3) 0.2733(3)
H24 H -0.0643(5) -0.0842(3) 0.2496(3)
C30 C 0.0650(5) -0.0581(3) 0.2592(3)
H25 H 0.0500(5) -0.0308(3) 0.2258(3)
C31? C 0.1493(5) -0.0564(3) 0.2955(3)
C32? C 0.1355(5) -0.0552(3) 0.3561(3)
H26? H 0.1786(5) -0.0373(3) 0.3907(3)
C33? C 0.0595(5) -0.0800(3) 0.3666(3)
H27? H 0.0500(5) -0.0792(3) 0.4085(3)
C34? C -0.0029(5) -0.1060(3) 0.3165(3)
H28? H -0.0554(5) -0.1232(3) 0.3237(3)
C35? C 0.0109(5) -0.1072(3) 0.2559(3)
H29? H -0.0322(5) -0.1252(3) 0.2213(3)
C36? C 0.0869(5) -0.0824(3) 0.2454(3)
H30? H 0.0964(5) -0.0832(3) 0.2036(3)
C37 C 0.230(1) -0.0327(6) 0.1912(6)
C38 C 0.2292(9) 0.0130(6) 0.1541(7)
H31 H 0.2327(9) 0.0485(6) 0.1725(7)
C39 C 0.2234(11) 0.0076(8) 0.0904(8)
H32 H 0.2277(11) 0.0391(8) 0.0658(8)
C40 C 0.2113(14) -0.0437(9) 0.0629(9)
H33 H 0.2036(14) -0.0475(9) 0.0186(9)
C41 C 0.2104(18) -0.0887(9) 0.0989(9)
H34 H 0.2053(18) -0.1239(9) 0.0797(9)
C42 C 0.2167(15) -0.0848(6) 0.1630(9)
H35 H 0.2122(15) -0.1166(6) 0.1870(9)
N3 N 0.2368(7) 0.1505(4) 0.3015(5)
P3 P 0.2354(2) 0.21529(12) 0.2863(2)
C43 C 0.1460(2) 0.24612(12) 0.3174(2)
C44 C 0.1373(2) 0.22923(12) 0.3765(2)
H36 H 0.1797(2) 0.20350(12) 0.4020(2)
C45 C 0.0671(2) 0.24958(12) 0.3988(2)
H37 H 0.0611(2) 0.23792(12) 0.4397(2)
C46 C 0.0057(2) 0.28683(12) 0.3619(2)
H38 H -0.0428(2) 0.30089(12) 0.3773(2)
C47 C 0.0144(2) 0.30372(12) 0.3027(2)
H39 H -0.0280(2) 0.32944(12) 0.2772(2)
C48 C 0.0846(2) 0.28336(12) 0.2805(2)
H40 H 0.0907(2) 0.29503(12) 0.2396(2)
C49? C 0.1508(2) 0.25606(12) 0.3095(2)
C50? C 0.1731(2) 0.29358(12) 0.3600(2)
H41? H 0.2351(2) 0.30015(12) 0.3821(2)
C51? C 0.1055(2) 0.32159(12) 0.3785(2)
H42? H 0.1209(2) 0.34751(12) 0.4133(2)
C52? C 0.0156(2) 0.31207(12) 0.3465(2)
H43? H -0.0311(2) 0.33141(12) 0.3593(2)
C53? C -0.0067(2) 0.27455(12) 0.2961(2)
H44? H -0.0688(2) 0.26797(12) 0.2740(2)
C54? C 0.0609(2) 0.24655(12) 0.2776(2)
H45? H 0.0455(2) 0.22063(12) 0.2427(2)
C55 C 0.2178(10) 0.2303(5) 0.2031(7)
C56 C 0.2191(12) 0.1869(6) 0.1612(7)
H46 H 0.2302(12) 0.1505(6) 0.1770(7)
C57 C 0.2040(12) 0.1967(8) 0.0956(8)
H47 H 0.2052(12) 0.1675(8) 0.0672(8)
C58 C 0.1875(16) 0.2503(10) 0.0740(9)
H48 H 0.1777(16) 0.2579(10) 0.0302(9)
C59 C 0.1851(23) 0.2917(9) 0.1143(13)
H49 H 0.1733(23) 0.3282(9) 0.0991(13)
C60 C 0.1997(17) 0.2805(7) 0.1765(10)
H50 H 0.1971(17) 0.3103(7) 0.2038(10)
C61 C 0.3443(9) 0.2465(5) 0.3294(8)
C62 C 0.3712(15) 0.2459(11) 0.3931(10)
H51 H 0.3314(15) 0.2338(11) 0.4162(10)
C63 C 0.4582(17) 0.2630(12) 0.4256(11)
H52 H 0.4789(17) 0.2586(12) 0.4702(11)
C64 C 0.5101(13) 0.2849(8) 0.3948(13)
H53 H 0.5655(13) 0.3008(8) 0.4171(13)
C65 C 0.4847(15) 0.2849(9) 0.3313(14)
H54 H 0.5235(15) 0.2991(9) 0.3084(14)
C66 C 0.4022(13) 0.2643(8) 0.299(1)
H55 H 0.3864(13) 0.2628(8) 0.2541(10)
N4 N 0.0624(7) 0.0994(4) 0.2022(4)
P4 P -0.0433(2) 0.0956(2) 0.1778(2)
C67 C -0.0912(10) 0.1539(6) 0.1271(6)
C68 C -0.1800(11) 0.1557(7) 0.0930(8)
H56 H -0.2169(11) 0.1247(7) 0.0933(8)
C69 C -0.2169(13) 0.2025(9) 0.0579(9)
H57 H -0.2778(13) 0.2020(9) 0.0343(9)
C70 C -0.1685(15) 0.2477(9) 0.057(1)
H58 H -0.1951(15) 0.2801(9) 0.0361(10)
C71 C -0.0766(15) 0.2454(8) 0.088(1)
H59 H -0.0396(15) 0.2757(8) 0.0849(10)
C72 C -0.0387(12) 0.1990(8) 0.1235(9)
H60 H 0.0230(12) 0.1986(8) 0.1451(9)
C73 C -0.0993(9) 0.0946(6) 0.2399(6)
C74 C -0.1243(11) 0.1432(8) 0.2637(9)
H61 H -0.1211(11) 0.1766(8) 0.2421(9)
C75 C -0.1550(11) 0.1442(8) 0.3200(9)
H62 H -0.1703(11) 0.1781(8) 0.3359(9)
C76 C -0.1619(12) 0.0964(11) 0.3503(9)
H63 H -0.1840(12) 0.0963(11) 0.3865(9)
C77 C -0.1362(11) 0.0477(8) 0.3277(9)
H64 H -0.1409(11) 0.0142(8) 0.3487(9)
C78 C -0.1036(10) 0.0470(8) 0.2744(7)
H65 H -0.0839(10) 0.0132(8) 0.2613(7)
C79 C -0.0794(11) 0.0351(6) 0.1316(7)
C80 C -0.1639(13) 0.0096(6) 0.1256(7)
H66 H -0.2056(13) 0.0265(6) 0.1440(7)
C81 C -0.1858(12) -0.0400(7) 0.0930(8)
H67 H -0.2421(12) -0.0564(7) 0.0898(8)
C82 C -0.1267(15) -0.0651(6) 0.0657(8)
H68 H -0.1421(15) -0.0992(6) 0.0444(8)
C83 C -0.0457(13) -0.0416(7) 0.0687(8)
H69 H -0.0063(13) -0.0586(7) 0.0482(8)
C84 C -0.0208(11) 0.0082(6) 0.1025(7)
H70 H 0.0362(11) 0.0237(6) 0.1055(7)
C85 C 0.5298(20) 0.0859(14) 0.0504(12)
H71 H 0.5546(20) 0.0511(14) 0.0685(12)
H72 H 0.5352(20) 0.1108(14) 0.0857(12)
H73? H 0.5016(20) 0.0554(14) 0.0660(12)
H74? H 0.558(2) 0.1082(14) 0.0869(12)
Cl1 Cl 0.4148(7) 0.0729(5) 0.0197(5)
Cl2 Cl 0.5954(11) 0.1038(7) 0.0146(6)
Cl3? Cl 0.4519(25) 0.121(1) 0.0065(11)
Cl4? Cl 0.6123(23) 0.0590(11) 0.0282(14)
C86? C 0.0054(22) 0.0876(13) 0.5106(17)
H75? H -0.0174(22) 0.1095(13) 0.4727(17)
H76? H 0.0359(22) 0.1103(13) 0.5462(17)
H77? H 0.0611(22) 0.0856(13) 0.5436(17)
H78? H 0.0167(22) 0.0783(13) 0.4706(17)
Cl5? Cl 0.0761(3) 0.0273(2) 0.4943(2)
Cl6? Cl -0.0319(23) 0.1535(8) 0.5040(11)
Cl7? Cl -0.0803(7) 0.0424(4) 0.5245(5)
C87? C -0.0358(44) 0.2180(28) 0.4646(35)
H79? H -0.0696(44) 0.2122(28) 0.4210(35)
H80? H -0.0385(44) 0.2571(28) 0.4722(35)
H81? H -0.0735(44) 0.2163(28) 0.4215(35)
H82? H -0.0413(44) 0.2543(28) 0.4814(35)
Cl8? Cl 0.0753(17) 0.1928(10) 0.4594(12)
Cl9? Cl -0.0886(21) 0.1732(12) 0.4992(14)
Cl10? Cl -0.0514(39) 0.1659(19) 0.4962(19)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Bi 1.54
Cl 0.99
I 1.40
N 0.68
P 1.05
|
1100559.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 10:48:09 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176944 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100559.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100559
loop_
_publ_author_name
'Demay, St\'ephane'
'Harms, Klaus'
'Knochel, Paul'
_publ_section_title
;
Stereoselective preparation of phosphine oxides via a 2,3-sigmatropic
shift of allylic diphenylphosphinites
;
_journal_coden_ASTM TELEAY
_journal_issue 27
_journal_name_full 'Tetrahedron Letters'
_journal_page_first 4981
_journal_page_last 4984
_journal_paper_doi 10.1016/s0040-4039(99)00952-1
_journal_volume 40
_journal_year 1999
_chemical_formula_sum 'C31 H32 O3 P2'
_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 109.639(7)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 14.2265(10)
_cell_length_b 22.3013(9)
_cell_length_c 17.9123(17)
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_database_code 1100559
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 x,-y,1/2+z
4 1/2+x,1/2-y,1/2+z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 -x,y,-1/2-z
8 -1/2-x,-1/2+y,-1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
P1 P 0.56435(4) 0.21237(2) 0.02554(3)
C1 C 0.50992(15) 0.13747(9) 0.00431(13)
H1 H 0.4861(16) 0.1314(10) 0.0448(13)
O1 O 0.60522(11) 0.23535(7) -0.03512(9)
C2 C 0.58691(15) 0.08950(9) 0.00732(12)
P2 P 0.72285(4) 0.03817(2) -0.05941(3)
O2 O 0.69135(12) -0.02568(7) -0.0647(1)
C3 C 0.62565(15) 0.09177(9) -0.06210(12)
H2 H 0.6539(15) 0.1302(10) -0.0636(12)
C4 C 0.53683(16) 0.08513(11) -0.14020(13)
H3 H 0.5614(18) 0.0854(11) -0.1855(15)
H4 H 0.5045(17) 0.0448(10) -0.1424(13)
C5 C 0.46022(16) 0.13456(11) -0.14726(14)
H5 H 0.4874(17) 0.1756(11) -0.1530(14)
H6 H 0.4015(18) 0.1283(11) -0.1950(15)
C6 C 0.42410(16) 0.13567(11) -0.07625(13)
H7 H 0.3852(17) 0.0988(11) -0.0763(14)
H8 H 0.3796(18) 0.1693(11) -0.0798(14)
C7 C 0.60941(19) 0.04762(11) 0.06256(15)
H9 H 0.655(2) 0.0163(12) 0.0609(15)
H10 H 0.5804(19) 0.0476(11) 0.1039(16)
C8 C 0.46487(16) 0.26015(9) 0.03269(13)
C9 C 0.44131(18) 0.30938(10) -0.01737(14)
H11 H 0.4764(18) 0.3140(11) -0.0501(15)
C10 C 0.36504(19) 0.34814(10) -0.01796(15)
H12 H 0.351(2) 0.3822(12) -0.0524(16)
C11 C 0.3129(2) 0.33884(11) 0.03298(17)
H13 H 0.261(2) 0.3666(13) 0.0350(16)
C12 C 0.3359(2) 0.28994(12) 0.08369(19)
H14 H 0.299(2) 0.2834(14) 0.119(2)
C13 C 0.41113(19) 0.25064(11) 0.08375(16)
H15 H 0.426(2) 0.2162(12) 0.1210(16)
C14 C 0.65892(16) 0.21084(9) 0.12237(13)
C15 C 0.6468(2) 0.18568(12) 0.18954(15)
H16 H 0.5875(19) 0.1665(11) 0.1845(15)
C16 C 0.7229(2) 0.18926(14) 0.26213(16)
H17 H 0.713(2) 0.1707(12) 0.3066(17)
C17 C 0.8116(2) 0.21793(13) 0.26810(17)
H18 H 0.865(2) 0.2198(12) 0.3196(17)
C18 C 0.82482(19) 0.24196(12) 0.20219(16)
H19 H 0.889(2) 0.2586(12) 0.2063(16)
C19 C 0.74942(16) 0.23867(10) 0.12908(15)
H20 H 0.7569(16) 0.2531(10) 0.0805(14)
C20 C 0.76427(16) 0.05884(10) -0.14140(13)
C21 C 0.74951(19) 0.01869(14) -0.20417(15)
H21 H 0.7202(18) -0.0161(11) -0.2033(14)
C22 C 0.7851(2) 0.03272(17) -0.26521(16)
H22 H 0.779(2) 0.0038(13) -0.300(2)
C23 C 0.8340(2) 0.08602(15) -0.26505(17)
H23 H 0.859(2) 0.0961(13) -0.3122(18)
C24 C 0.8477(3) 0.12589(14) -0.20342(18)
H24 H 0.882(2) 0.1644(15) -0.2062(19)
C25 C 0.8136(2) 0.11224(11) -0.14194(16)
H25 H 0.825(2) 0.1395(13) -0.0997(16)
C26 C 0.82943(15) 0.05249(9) 0.02728(12)
C27 C 0.84713(17) 0.10673(10) 0.06816(14)
H26 H 0.798(2) 0.1371(12) 0.0496(16)
C28 C 0.93388(18) 0.11461(11) 0.13231(14)
H27 H 0.941(2) 0.1526(13) 0.1577(16)
C29 C 1.00348(17) 0.06957(12) 0.15571(14)
H28 H 1.0655(18) 0.0760(11) 0.2014(15)
C30 C 0.98636(19) 0.01557(12) 0.11584(16)
H29 H 1.035(2) -0.0163(14) 0.1322(18)
C31 C 0.89982(19) 0.00713(11) 0.05216(15)
H30 H 0.884(2) -0.0307(13) 0.0207(16)
O3 O 0.56534(18) -0.09955(11) -0.16897(15)
H31 H 0.550(3) -0.0845(19) -0.217(3)
H32 H 0.631(6) -0.063(4) -0.131(5)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
P 1.05
|
1100560.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 10:48:09 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176944 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100560.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100560
loop_
_publ_author_name
'Demay, St\'ephane'
'Harms, Klaus'
'Knochel, Paul'
_publ_section_title
;
Stereoselective preparation of phosphine oxides via a 2,3-sigmatropic
shift of allylic diphenylphosphinites
;
_journal_coden_ASTM TELEAY
_journal_issue 27
_journal_name_full 'Tetrahedron Letters'
_journal_page_first 4981
_journal_page_last 4984
_journal_paper_doi 10.1016/s0040-4039(99)00952-1
_journal_volume 40
_journal_year 1999
_chemical_formula_sum 'C36 H36 O2 P2'
_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 96.88(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 10.832(1)
_cell_length_b 11.622(1)
_cell_length_c 11.833(1)
_cod_original_sg_symbol_H-M 'P 21'
_cod_database_code 1100560
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
P1 P 0.24641(5) 0.31981(5) 0.83345(5)
P2 P 0.53657(5) 0.42834(5) 0.45606(4)
O1 O 0.21587(17) 0.44202(16) 0.85650(15)
O2 O 0.55038(17) 0.55551(16) 0.47060(15)
C1 C 0.3055(2) 0.3927(2) 0.62847(18)
C2 C 0.2489(2) 0.2891(2) 0.6808(2)
H1 H 0.302(3) 0.218(3) 0.683(3)
C3 C 0.1189(3) 0.2602(3) 0.6174(2)
H2 H 0.083(3) 0.199(3) 0.661(3)
H3 H 0.137(4) 0.218(4) 0.551(4)
C4 C 0.0388(3) 0.3661(4) 0.5967(3)
H4 H 0.019(3) 0.408(3) 0.675(3)
H5 H -0.048(3) 0.348(3) 0.555(3)
C5 C 0.0996(3) 0.4526(3) 0.5243(3)
H6 H 0.064(4) 0.522(4) 0.518(4)
H7 H 0.089(4) 0.414(4) 0.442(4)
C6 C 0.2368(2) 0.4640(2) 0.5597(2)
H8 H 0.281(4) 0.526(4) 0.528(4)
C7 C 0.4418(2) 0.4100(2) 0.65901(17)
C8 C 0.5304(2) 0.3481(2) 0.58937(18)
H9 H 0.497(3) 0.273(3) 0.564(2)
C9 C 0.6598(2) 0.3340(3) 0.6574(2)
H10 H 0.717(2) 0.305(2) 0.606(2)
H11 H 0.647(3) 0.276(3) 0.720(3)
C10 C 0.7067(2) 0.4474(3) 0.7113(2)
H12 H 0.795(3) 0.444(3) 0.748(2)
H13 H 0.711(3) 0.509(3) 0.648(3)
C11 C 0.6190(3) 0.4911(3) 0.7932(2)
H14 H 0.645(3) 0.438(4) 0.865(3)
H15 H 0.631(4) 0.574(4) 0.823(4)
C12 C 0.4850(2) 0.4756(2) 0.7481(2)
H16 H 0.430(3) 0.507(3) 0.789(3)
C13 C 0.1359(2) 0.2248(2) 0.8906(2)
C14 C 0.1676(3) 0.1158(3) 0.9324(3)
H17 H 0.246(4) 0.088(4) 0.927(4)
C15 C 0.0823(4) 0.0542(4) 0.9881(3)
H18 H 0.105(4) -0.028(4) 1.011(4)
C16 C -0.0329(3) 0.0995(4) 1.0008(3)
H19 H -0.089(4) 0.063(4) 1.046(4)
C17 C -0.0640(3) 0.2064(3) 0.9577(3)
H20 H -0.153(4) 0.248(4) 0.970(4)
C18 C 0.0195(3) 0.2696(3) 0.9030(3)
H21 H -0.002(4) 0.352(4) 0.874(3)
C19 C 0.3940(2) 0.2734(2) 0.90661(19)
C20 C 0.4642(3) 0.1834(3) 0.8727(2)
H22 H 0.434(3) 0.140(3) 0.809(3)
C21 C 0.5715(3) 0.1483(3) 0.9395(3)
H23 H 0.626(3) 0.079(3) 0.916(3)
C22 C 0.6098(3) 0.2035(3) 1.0406(2)
H24 H 0.681(3) 0.177(3) 1.092(3)
C23 C 0.5419(3) 0.2944(3) 1.0743(2)
H25 H 0.580(4) 0.346(4) 1.141(4)
C24 C 0.4343(3) 0.3299(3) 1.0084(2)
H26 H 0.394(3) 0.394(3) 1.024(3)
C25 C 0.3968(2) 0.3927(2) 0.36117(19)
C26 C 0.3463(2) 0.2834(2) 0.3469(2)
H27 H 0.395(3) 0.212(3) 0.396(3)
C27 C 0.2392(3) 0.2666(3) 0.2713(2)
H28 H 0.202(3) 0.176(3) 0.261(3)
C28 C 0.1834(3) 0.3573(3) 0.2106(2)
H29 H 0.108(3) 0.353(3) 0.162(3)
C29 C 0.2317(3) 0.4668(3) 0.2262(2)
H30 H 0.196(3) 0.532(3) 0.178(3)
C30 C 0.3395(3) 0.4849(3) 0.3001(2)
H31 H 0.378(3) 0.557(3) 0.315(3)
C31 C 0.6644(2) 0.3694(2) 0.38947(19)
C32 C 0.7534(2) 0.4458(2) 0.3570(2)
H32 H 0.742(3) 0.528(3) 0.375(3)
C33 C 0.8504(3) 0.4054(3) 0.3019(2)
H33 H 0.910(4) 0.453(4) 0.279(3)
C34 C 0.8607(2) 0.2900(3) 0.2790(2)
H34 H 0.925(3) 0.264(3) 0.236(3)
C35 C 0.7739(3) 0.2124(3) 0.3109(2)
H35 H 0.781(3) 0.130(3) 0.291(3)
C36 C 0.6759(2) 0.2524(2) 0.3659(2)
H36 H 0.610(4) 0.200(3) 0.386(3)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
P 1.05
|
1100561.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-03 01:59:24 +0200 (Thu, 03 Mar 2016) $
#$Revision: 177133 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100561.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100561
loop_
_publ_author_name
'Grebe, Jutta'
'Geiseier, Gertraud'
'Harms, Klaus'
'Dehnicke, Kurt'
_publ_section_title
;
Synthese und Kristallstruktur von PPh~4~[PhICl~3~] /
Synthesis and Crystal Structure of PPh~4~[PhICl~3~]
;
_journal_coden_ASTM ZNBSEN
_journal_issue 1
_journal_name_full
;
Zeitschrift f\"ur Naturforschung, B: A Journal of Chemical Sciences
;
_journal_page_first 140
_journal_page_last 143
_journal_paper_doi 10.1515/znb-1999-0126
_journal_volume 54
_journal_year 1999
_chemical_formula_sum 'C30 H25 Cl3 I 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 81.94(1)
_cell_angle_beta 66.61(1)
_cell_angle_gamma 71.62(1)
_cell_formula_units_Z 2
_cell_length_a 10.187(2)
_cell_length_b 12.329(2)
_cell_length_c 12.873(2)
_cod_original_formula_sum 'C30 H25 Cl3 I1 P1'
_cod_database_code 1100561
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
I1 I 1.29743(3) 0.01811(2) -0.03617(2)
P1 P 1.80690(12) 0.32029(9) -0.52108(9)
Cl1 Cl 1.16920(17) -0.04916(11) 0.15965(11)
Cl2 Cl 1.40088(16) 0.10390(11) -0.22963(11)
Cl3 Cl 1.52854(14) -0.21133(10) -0.09712(10)
C1 C 1.1192(5) 0.1709(4) 0.0044(3)
C2 C 0.9892(5) 0.1746(4) -0.0102(4)
H1 H 0.991(5) 0.110(4) -0.051(4)
C3 C 0.8709(5) 0.2739(5) 0.0173(5)
H2 H 0.780(6) 0.276(5) 0.007(5)
C4 C 0.8837(6) 0.3669(5) 0.0576(4)
H3 H 0.796(7) 0.433(5) 0.078(5)
C5 C 1.0136(6) 0.3618(4) 0.0714(4)
H4 H 1.027(5) 0.423(4) 0.105(4)
C6 C 1.1330(5) 0.2630(4) 0.0449(4)
H5 H 1.215(6) 0.264(5) 0.046(5)
C7 C 1.8491(5) 0.4358(3) -0.6171(3)
C8 C 1.7480(5) 0.4995(4) -0.6665(4)
H6 H 1.666(6) 0.476(4) -0.650(4)
C9 C 1.7728(5) 0.5957(4) -0.7318(4)
H7 H 1.707(6) 0.633(4) -0.761(4)
C10 C 1.8968(6) 0.6281(4) -0.7491(4)
H8 H 1.920(6) 0.689(5) -0.793(4)
C11 C 1.9996(6) 0.5636(5) -0.7027(5)
H9 H 2.094(7) 0.580(5) -0.712(5)
C12 C 1.9770(6) 0.4685(4) -0.6365(4)
H10 H 2.055(7) 0.415(5) -0.618(5)
C13 C 1.9777(5) 0.2163(4) -0.5244(4)
C14 C 2.0878(6) 0.1765(5) -0.6297(5)
H11 H 2.076(8) 0.209(6) -0.695(6)
C15 C 2.2165(6) 0.0904(5) -0.6333(6)
H12 H 2.281(9) 0.062(7) -0.702(7)
C16 C 2.2366(6) 0.0463(4) -0.5348(6)
H13 H 2.324(7) -0.010(5) -0.552(5)
C17 C 2.1322(7) 0.0872(6) -0.4333(6)
H14 H 2.130(8) 0.074(7) -0.378(6)
C18 C 2.0018(6) 0.1728(5) -0.4266(5)
H15 H 1.938(6) 0.196(4) -0.363(5)
C19 C 1.6984(5) 0.3759(4) -0.3808(4)
C20 C 1.6477(5) 0.3035(5) -0.2894(4)
H16 H 1.666(6) 0.235(4) -0.302(4)
C21 C 1.5707(6) 0.3456(6) -0.1812(5)
H17 H 1.535(5) 0.312(4) -0.136(4)
C22 C 1.5409(7) 0.4603(6) -0.1639(5)
H18 H 1.489(7) 0.494(5) -0.094(5)
C23 C 1.5871(7) 0.5337(5) -0.2525(5)
H19 H 1.569(5) 0.603(4) -0.234(4)
C24 C 1.6666(5) 0.4916(4) -0.3612(4)
H20 H 1.694(6) 0.536(5) -0.413(5)
C25 C 1.6990(5) 0.2595(3) -0.5654(3)
C26 C 1.5543(6) 0.2604(4) -0.4970(5)
H21 H 1.516(6) 0.294(4) -0.439(5)
C27 C 1.4723(5) 0.2159(4) -0.5342(4)
H22 H 1.368(6) 0.225(4) -0.485(4)
C28 C 1.5348(6) 0.1701(4) -0.6407(4)
H23 H 1.492(6) 0.134(4) -0.669(4)
C29 C 1.6783(6) 0.1697(5) -0.7093(4)
H24 H 1.721(6) 0.139(5) -0.786(5)
C30 C 1.7619(5) 0.2127(4) -0.6733(4)
H25 H 1.866(6) 0.208(4) -0.728(4)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
I 1.64
P 1.05
|
1100562.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-03 01:26:58 +0200 (Thu, 03 Mar 2016) $
#$Revision: 177129 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100562.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100562
loop_
_publ_author_name
'Mommertz, Andreas'
'Geiseier, Gertraud'
'Harms, Klaus'
'Dehnicke, Kurt'
_publ_section_title
;
Kristallstrukturen von Me~2~Si[N(SiMe~3~)~2~]~2~ und
[Me~2~Si(NPh)(NHPh)Li·OEt~2~]~2~ /
Crystal Structures of Me~2~Si[N(SiMe~3~)~2~]~2~ and
[Me~2~Si(NPh)(NHPh)Li·OEt~2~]~2~
;
_journal_coden_ASTM ZNBSEN
_journal_issue 9
_journal_name_full
;
Zeitschrift f\"ur Naturforschung, B: A Journal of Chemical Sciences
;
_journal_page_first 977
_journal_page_last 980
_journal_paper_doi 10.1515/znb-1998-0908
_journal_volume 53
_journal_year 1998
_chemical_formula_sum 'C14 H42 N2 Si5'
_space_group_IT_number 60
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 60
_symmetry_space_group_name_Hall '-P 2n 2ab'
_symmetry_space_group_name_H-M 'P b c n'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 14.878(1)
_cell_length_b 12.994(1)
_cell_length_c 12.597(1)
_cod_database_code 1100562
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,1/2-z
3 x,-y,1/2+z
4 1/2-x,1/2+y,z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-1/2+z
7 -x,y,-1/2-z
8 -1/2+x,-1/2-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si1 Si 0.13961(5) 0.13526(7) 0.28426(7)
Si2 Si 0.08295(6) 0.27253(7) 0.46198(6)
Si3 Si 0.00000 0.30746(8) 0.25000
N1 N 0.06505(16) 0.23056(18) 0.3346(2)
C1 C 0.0782(3) 0.3997(3) 0.1811(3)
H1 H 0.04410 0.44250 0.13240
H2 H 0.12320 0.36130 0.14190
H3 H 0.10750 0.44300 0.23340
C2 C 0.1464(4) 0.1727(4) 0.5390(3)
H4 H 0.11160 0.10960 0.54150
H5 H 0.15670 0.19740 0.61060
H6 H 0.20360 0.15960 0.50470
C3 C 0.1327(2) 0.1202(3) 0.1417(3)
H7 H 0.07340 0.09500 0.12260
H8 H 0.17780 0.07130 0.11820
H9 H 0.14310 0.18610 0.10770
C4 C 0.1479(3) 0.3987(3) 0.4644(3)
H10 H 0.11490 0.45060 0.42510
H11 H 0.20640 0.38870 0.43210
H12 H 0.15550 0.42110 0.53730
C5 C -0.0203(3) 0.2920(4) 0.5409(3)
H13 H -0.05710 0.34450 0.50760
H14 H -0.00430 0.31370 0.61210
H15 H -0.05370 0.22800 0.54440
C6 C 0.1159(3) 0.0005(3) 0.3382(4)
H16 H 0.05450 -0.01880 0.32160
H17 H 0.12430 0.00010 0.41450
H18 H 0.15690 -0.04830 0.30580
C7 C 0.2608(3) 0.1744(4) 0.3071(3)
H19 H 0.27640 0.16340 0.38100
H20 H 0.26830 0.24650 0.28960
H21 H 0.29990 0.13310 0.26240
N1F* N -0.06505(16) 0.23056(18) 0.1654(2)
Si1F* Si -0.13961(5) 0.13526(7) 0.21574(7)
C3F* C -0.1327(2) 0.1202(3) 0.3583(3)
H7F* H -0.07340 0.09500 0.37740
H8F* H -0.17780 0.07130 0.38180
H9F* H -0.14310 0.18610 0.39230
C6F* C -0.1159(3) 0.0005(3) 0.1618(4)
H16F* H -0.05450 -0.01880 0.17840
H17F* H -0.12430 0.00010 0.08550
H18F* H -0.15690 -0.04830 0.19420
C7F* C -0.2608(3) 0.1744(4) 0.1929(3)
H19F* H -0.27640 0.16340 0.11900
H20F* H -0.26830 0.24650 0.21040
H21F* H -0.29990 0.13310 0.23760
Si2F* Si -0.08295(6) 0.27253(7) 0.03802(6)
C2F* C -0.1464(4) 0.1727(4) -0.0390(3)
H4F* H -0.11160 0.10960 -0.04150
H5F* H -0.15670 0.19740 -0.11060
H6F* H -0.20360 0.15960 -0.00470
C4F* C -0.1479(3) 0.3987(3) 0.0356(3)
H10F* H -0.11490 0.45060 0.07490
H11F* H -0.20640 0.38870 0.06790
H12F* H -0.15550 0.42110 -0.03730
C5F* C 0.0203(3) 0.2920(4) -0.0409(3)
H13F* H 0.05710 0.34450 -0.00760
H14F* H 0.00430 0.31370 -0.11210
H15F* H 0.05370 0.22800 -0.04440
C1F* C -0.0782(3) 0.3997(3) 0.3189(3)
H1F* H -0.04410 0.44250 0.36760
H2F* H -0.12320 0.36130 0.35810
H3F* H -0.10750 0.44300 0.26660
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
Si 1.20
|
1100563.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-03 01:26:58 +0200 (Thu, 03 Mar 2016) $
#$Revision: 177129 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100563.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100563
loop_
_publ_author_name
'Mommertz, Andreas'
'Geiseier, Gertraud'
'Harms, Klaus'
'Dehnicke, Kurt'
_publ_section_title
;
Kristallstrukturen von Me~2~Si[N(SiMe~3~)~2~]~2~ und
[Me~2~Si(NPh)(NHPh)Li·OEt~2~]~2~ /
Crystal Structures of Me~2~Si[N(SiMe~3~)~2~]~2~ and
[Me~2~Si(NPh)(NHPh)Li·OEt~2~]~2~
;
_journal_coden_ASTM ZNBSEN
_journal_issue 9
_journal_name_full
;
Zeitschrift f\"ur Naturforschung, B: A Journal of Chemical Sciences
;
_journal_page_first 977
_journal_page_last 980
_journal_paper_doi 10.1515/znb-1998-0908
_journal_volume 53
_journal_year 1998
_chemical_formula_sum 'C36 H54 Li2 N4 O2 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 91.350(3)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 10.827(3)
_cell_length_b 10.388(2)
_cell_length_c 16.413(4)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 1100563
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
Si1 Si 0.04801(3) 0.09714(3) 0.15035(2)
Li1 Li -0.0980(2) 0.0707(2) 0.00847(13)
N1 N -0.10641(10) 0.03957(12) 0.14888(7)
H1 H -0.1112(15) -0.0400(18) 0.1527(10)
N2 N 0.07933(9) 0.11180(9) 0.04983(6)
O1 O -0.19264(8) 0.22606(8) -0.02626(6)
C1 C 0.13796(15) -0.03075(15) 0.20596(10)
H2 H 0.1101(16) -0.0389(17) 0.2612(12)
H3 H 0.2291(19) -0.0073(17) 0.2092(12)
H4 H 0.1264(16) -0.1144(18) 0.1787(11)
C2 C 0.06199(17) 0.24736(15) 0.21285(10)
H5 H 0.0104(18) 0.2424(18) 0.2616(13)
H6 H 0.145(2) 0.259(2) 0.2303(14)
H7 H 0.0382(18) 0.325(2) 0.1797(13)
C3 C -0.21993(12) 0.09462(12) 0.17046(7)
C4 C -0.32038(12) 0.01467(13) 0.18803(8)
H8 H -0.3092(15) -0.0780(17) 0.1858(10)
C5 C -0.43385(13) 0.06634(14) 0.20673(9)
H9 H -0.5014(15) 0.0087(16) 0.2187(10)
C6 C -0.45121(14) 0.19877(15) 0.20873(9)
H10 H -0.5290(16) 0.2328(15) 0.2209(10)
C7 C -0.35299(14) 0.27831(14) 0.19106(9)
H11 H -0.3637(15) 0.3703(17) 0.1912(10)
C8 C -0.23852(14) 0.22777(13) 0.17220(8)
H12 H -0.1726(14) 0.2817(14) 0.1589(9)
C9 C 0.16859(11) 0.19479(11) 0.01967(8)
C10 C 0.15433(12) 0.24846(12) -0.05911(8)
H13 H 0.0800(14) 0.2279(14) -0.0907(10)
C11 C 0.24166(14) 0.33005(13) -0.09212(9)
H14 H 0.2269(15) 0.3636(15) -0.1472(10)
C12 C 0.34725(14) 0.36373(14) -0.04784(10)
H15 H 0.4076(15) 0.4195(16) -0.0703(10)
C13 C 0.36392(13) 0.31405(14) 0.03004(10)
H16 H 0.4378(16) 0.3361(16) 0.0632(10)
C14 C 0.27764(12) 0.23138(13) 0.06281(9)
H17 H 0.2917(14) 0.1951(14) 0.115(1)
C15 C -0.32230(14) 0.23123(16) -0.04635(12)
H18 H -0.3602(19) 0.292(2) -0.0121(13)
H19 H -0.3336(18) 0.2611(18) -0.1031(13)
C16 C -0.37886(16) 0.10226(17) -0.03693(13)
H20 H -0.465(2) 0.1062(17) -0.0543(12)
H21 H -0.369(2) 0.073(2) 0.0184(17)
H22 H -0.337(2) 0.041(2) -0.0718(14)
C17 C -0.14043(14) 0.35255(13) -0.01410(9)
H23 H -0.0562(15) 0.3372(14) 0.0114(9)
H24 H -0.1898(14) 0.3964(14) 0.0259(10)
C18 C -0.13252(19) 0.43044(17) -0.09139(12)
H25 H -0.2121(18) 0.4480(18) -0.1146(12)
H26 H -0.095(2) 0.515(3) -0.0833(14)
H27 H -0.083(2) 0.387(2) -0.1325(13)
Li1B Li 0.0980(2) -0.0707(2) -0.00847(13)
N1B N 0.10641(10) -0.03957(12) -0.14888(7)
Si1B Si -0.04801(3) -0.09714(3) -0.15035(2)
N2B N -0.07933(9) -0.11180(9) -0.04983(6)
C9B C -0.16859(11) -0.19479(11) -0.01967(8)
C10B C -0.15433(12) -0.24846(12) 0.05911(8)
H13B H -0.0800(14) -0.2279(14) 0.0907(10)
C11B C -0.24166(14) -0.33005(13) 0.09212(9)
H14B H -0.2269(15) -0.3636(15) 0.1472(10)
C12B C -0.34725(14) -0.36373(14) 0.04784(10)
H15B H -0.4076(15) -0.4195(16) 0.0703(10)
C13B C -0.36392(13) -0.31405(14) -0.03004(10)
H16B H -0.4378(16) -0.3361(16) -0.0632(10)
C14B C -0.27764(12) -0.23138(13) -0.06281(9)
H17B H -0.2917(14) -0.1951(14) -0.115(1)
O1B O 0.19264(8) -0.22606(8) 0.02626(6)
C15B C 0.32230(14) -0.23123(16) 0.04635(12)
H18B H 0.3602(19) -0.292(2) 0.0121(13)
H19B H 0.3336(18) -0.2611(18) 0.1031(13)
C16B C 0.37886(16) -0.10226(17) 0.03693(13)
H20B H 0.465(2) -0.1062(17) 0.0543(12)
H21B H 0.369(2) -0.073(2) -0.0184(17)
H22B H 0.337(2) -0.041(2) 0.0718(14)
C17B C 0.14043(14) -0.35255(13) 0.01410(9)
H23B H 0.0562(15) -0.3372(14) -0.0114(9)
H24B H 0.1898(14) -0.3964(14) -0.0259(10)
C18B C 0.13252(19) -0.43044(17) 0.09139(12)
H25B H 0.2121(18) -0.4480(18) 0.1146(12)
H26B H 0.095(2) -0.515(3) 0.0833(14)
H27B H 0.083(2) -0.387(2) 0.1325(13)
C1B C -0.13796(15) 0.03075(15) -0.20596(10)
H2B H -0.1101(16) 0.0389(17) -0.2612(12)
H3B H -0.2291(19) 0.0073(17) -0.2092(12)
H4B H -0.1264(16) 0.1144(18) -0.1787(11)
C2B C -0.06199(17) -0.24736(15) -0.21285(10)
H5B H -0.0104(18) -0.2424(18) -0.2616(13)
H6B H -0.145(2) -0.259(2) -0.2303(14)
H7B H -0.0382(18) -0.325(2) -0.1797(13)
H1B H 0.1112(15) 0.0400(18) -0.1527(10)
C3B C 0.21993(12) -0.09462(12) -0.17046(7)
C4B C 0.32038(12) -0.01467(13) -0.18803(8)
H8B H 0.3092(15) 0.0780(17) -0.1858(10)
C5B C 0.43385(13) -0.06634(14) -0.20673(9)
H9B H 0.5014(15) -0.0087(16) -0.2187(10)
C6B C 0.45121(14) -0.19877(15) -0.20873(9)
H10B H 0.5290(16) -0.2328(15) -0.2209(10)
C7B C 0.35299(14) -0.27831(14) -0.19106(9)
H11B H 0.3637(15) -0.3703(17) -0.1912(10)
C8B C 0.23852(14) -0.22777(13) -0.17220(8)
H12B H 0.1726(14) -0.2817(14) -0.1589(9)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.26
N 0.68
O 0.68
Si 1.13
|
1100564.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-03 01:58:55 +0200 (Thu, 03 Mar 2016) $
#$Revision: 177132 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100564.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100564
loop_
_publ_author_name
'Elschenbroich, Christoph'
'Vo\&s, Steffen'
'Harms, Klaus'
_publ_section_title
;
Metal Complexes of Heteroarenes, X [1]. \h^1^-Coordination of Phosphinine:
Synthesis and Structure of
cis-Dichloro-bis(2,6-dimethyl-4-phenyl-phosphinine)platinum
;
_journal_coden_ASTM ZNBSEN
_journal_issue 2
_journal_name_full
;
Zeitschrift f\"ur Naturforschung, B: A Journal of Chemical Sciences
;
_journal_page_first 209
_journal_page_last 213
_journal_paper_doi 10.1515/znb-1999-0209
_journal_volume 54
_journal_year 1999
_chemical_formula_sum 'C27 H28 Cl4 P2 Pt'
_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 92.466(6)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 14.9985(10)
_cell_length_b 16.5396(7)
_cell_length_c 11.5064(7)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_original_formula_sum 'C27 H28 Cl4 P2 Pt1'
_cod_database_code 1100564
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
Pt1 Pt -0.26764(1) -0.09824(1) -0.11189(1)
P1 P -0.17940(7) -0.12249(6) 0.04407(9)
Cl1 Cl -0.14548(7) -0.05512(6) -0.21651(9)
Cl2 Cl -0.36597(8) -0.07932(7) -0.27284(9)
C1 C -0.1121(3) -0.0555(2) 0.1210(3)
C2 C -0.0663(3) -0.0822(2) 0.2206(4)
H1 H -0.02660 -0.04470 0.25810
C3 C -0.0723(3) -0.1586(2) 0.2720(3)
C4 C -0.1250(3) -0.2188(2) 0.2201(3)
H2 H -0.12660 -0.26920 0.25970
C5 C -0.1754(3) -0.2129(2) 0.1166(3)
C6 C -0.0228(3) -0.1747(2) 0.3843(4)
C7 C -0.0009(4) -0.1136(3) 0.4625(4)
H3 H -0.01740 -0.05960 0.44330
C8 C 0.0440(4) -0.1284(3) 0.5670(4)
H4 H 0.05810 -0.08480 0.61830
Cl3 Cl -0.40148(11) 0.04107(10) 0.45632(15)
C9 C 0.0685(3) -0.2056(3) 0.5978(4)
H5 H 0.09990 -0.21580 0.66980
C10 C 0.0468(3) -0.2686(3) 0.5224(4)
H6 H 0.06320 -0.32240 0.54290
C11 C 0.0015(3) -0.2537(2) 0.4173(4)
H7 H -0.01340 -0.29750 0.36680
C12 C -0.1041(3) 0.0307(2) 0.0801(4)
H8 H -0.04120 0.04680 0.08390
H9 H -0.13800 0.06620 0.13010
H10 H -0.12790 0.03500 -0.00030
C13 C -0.2231(3) -0.2851(2) 0.0653(4)
H11 H -0.18990 -0.33430 0.08690
H12 H -0.22730 -0.28010 -0.01960
H13 H -0.28320 -0.28820 0.09520
P2 P -0.38628(7) -0.13249(6) -0.01576(9)
C14 C -0.4332(3) -0.0731(2) 0.0875(3)
C15 C -0.5091(3) -0.1001(2) 0.1387(3)
H14 H -0.53450 -0.06550 0.19430
C16 C -0.5523(3) -0.1743(2) 0.1159(3)
C17 C -0.5219(3) -0.2289(2) 0.0343(4)
H15 H -0.55480 -0.27760 0.02370
C18 C -0.4482(3) -0.2188(2) -0.0326(3)
Cl4 Cl -0.23308(10) -0.02551(9) 0.38490(12)
C19 C -0.6299(3) -0.1955(3) 0.1849(4)
C20 C -0.6354(3) -0.2720(3) 0.2367(4)
H16 H -0.59170 -0.31190 0.22230
C21 C -0.7045(3) -0.2894(3) 0.3087(4)
H17 H -0.70680 -0.34090 0.34520
C22 C -0.7697(3) -0.2332(3) 0.3282(5)
H18 H -0.81650 -0.24560 0.37840
C23 C -0.7668(3) -0.1587(3) 0.2744(4)
H19 H -0.81250 -0.12020 0.28610
C24 C -0.6977(3) -0.1400(3) 0.2037(4)
H20 H -0.69630 -0.08850 0.16730
C25 C -0.3907(3) 0.0067(2) 0.1205(4)
H21 H -0.43400 0.04050 0.15940
H22 H -0.37170 0.03420 0.05030
H23 H -0.33870 -0.00280 0.17330
C26 C -0.4224(3) -0.2827(3) -0.1193(4)
H24 H -0.47510 -0.29840 -0.16750
H25 H -0.39870 -0.33020 -0.07740
H26 H -0.37670 -0.26100 -0.16910
C27 C -0.2857(4) 0.0351(4) 0.4870(5)
H27 H -0.25980 0.09020 0.48620
H28 H -0.27460 0.01230 0.56580
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
P 1.05
Pt 1.50
|
1100565.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100565.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100565
_chemical_formula_sum 'C17 H18 Br 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 106.176(8)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.3868(8)
_cell_length_b 10.7916(7)
_cell_length_c 15.6284(13)
_cod_original_sg_symbol_H-M 'P 21'
_cod_original_formula_sum 'C17 H18 Br1 N1 O2 S1'
_cod_database_code 1100565
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
Br1 Br 0.70393(12) 1.62276(8) -0.61836(9)
S1 S 0.79479(19) 1.12823(17) -0.38438(13)
O1 O 0.9137(6) 1.0705(5) -0.3912(4)
O2 O 0.6721(6) 1.0599(5) -0.4097(4)
N1 N 0.8129(6) 1.1723(5) -0.2812(4)
C1 C 0.6867(8) 1.1900(7) -0.2557(5)
H1 H 0.62630 1.24350 -0.30090
H2 H 0.64230 1.10840 -0.25770
C2 C 0.7016(7) 1.2447(6) -0.1677(5)
H3 H 0.75700 1.18730 -0.12180
C3 C 0.7791(8) 1.3663(7) -0.1642(7)
H4 H 0.72400 1.42520 -0.20790
H5 H 0.79530 1.40330 -0.10420
C4 C 0.9076(8) 1.3480(7) -0.1838(5)
C5 C 1.0211(9) 1.4231(7) -0.1437(5)
H6 H 1.00960 1.49040 -0.10730
C6 C 1.1451(9) 1.4038(8) -0.1545(5)
C7 C 1.1616(10) 1.3014(8) -0.2040(6)
H7 H 1.24790 1.28330 -0.21050
C8 C 1.0538(9) 1.2245(8) -0.2445(5)
H8 H 1.06730 1.15450 -0.27780
C9 C 0.9280(8) 1.2498(6) -0.2362(5)
C10 C 0.5676(9) 1.2611(8) -0.1494(6)
H9 H 0.52290 1.18050 -0.15290
H10 H 0.51190 1.31740 -0.19360
H11 H 0.58100 1.29600 -0.08960
C11 C 1.2607(10) 1.4879(9) -0.1126(7)
H12 H 1.22950 1.55590 -0.08180
H13 H 1.29760 1.52190 -0.15900
H14 H 1.33030 1.44090 -0.06970
C12 C 0.7698(8) 1.2637(7) -0.4500(5)
C13 C 0.6429(8) 1.3093(7) -0.4866(5)
H15 H 0.56810 1.26690 -0.47690
C14 C 0.6230(8) 1.4159(7) -0.5372(5)
H16 H 0.53510 1.44730 -0.56200
C15 C 0.7282(9) 1.4743(7) -0.5510(5)
C16 C 0.8584(9) 1.4321(8) -0.5164(5)
H17 H 0.93180 1.47600 -0.52690
C17 C 0.8793(8) 1.3242(7) -0.4658(5)
H18 H 0.96720 1.29210 -0.44240
Br2 Br 1.19151(13) 0.88696(8) -0.12027(9)
S2 S 1.3022(2) 1.37075(16) 0.12437(14)
O3 O 1.4225(5) 1.4247(5) 0.1142(4)
O4 O 1.1820(6) 1.4417(5) 0.1026(4)
N2 N 1.3296(6) 1.3282(5) 0.2292(4)
C18 C 1.2154(9) 1.3242(7) 0.2665(6)
H19 H 1.14030 1.37190 0.22750
H20 H 1.24070 1.36440 0.32580
C19 C 1.1684(7) 1.1923(6) 0.2761(5)
H21 H 1.14390 1.15240 0.21590
C20 C 1.2818(7) 1.1191(7) 0.3366(6)
H22 H 1.26050 1.02960 0.32950
H23 H 1.29000 1.14170 0.39930
C21 C 1.4149(7) 1.1427(7) 0.3167(5)
C22 C 1.5215(9) 1.0647(7) 0.3536(5)
H24 H 1.50660 0.99570 0.38740
C23 C 1.6497(9) 1.0817(8) 0.3439(5)
C24 C 1.6677(9) 1.1866(9) 0.2975(6)
H25 H 1.75380 1.20260 0.29000
C25 C 1.5655(8) 1.2681(8) 0.2620(5)
H26 H 1.58270 1.34110 0.23300
C26 C 1.4384(8) 1.2447(7) 0.2682(5)
C27 C 1.0460(9) 1.1883(9) 0.3119(7)
H27 H 1.03260 1.10350 0.33010
H28 H 0.96660 1.21510 0.26520
H29 H 1.06020 1.24370 0.36330
C28 C 1.7625(11) 0.9918(9) 0.3837(7)
H30 H 1.84710 1.03740 0.40420
H31 H 1.76920 0.93130 0.33840
H32 H 1.74410 0.94870 0.43420
C29 C 1.2733(8) 1.2359(7) 0.0581(5)
C30 C 1.1427(8) 1.1958(7) 0.0217(5)
H33 H 1.07030 1.23970 0.03370
C31 C 1.1180(8) 1.0926(7) -0.0318(5)
H34 H 1.02900 1.06450 -0.05770
C32 C 1.226(1) 1.0306(8) -0.0471(6)
C33 C 1.3556(9) 1.0706(8) -0.0131(6)
H35 H 1.42820 1.02840 -0.02620
C34 C 1.3765(9) 1.1728(8) 0.0399(5)
H36 H 1.46570 1.20110 0.06500
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
|
1100566.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-26 14:08:25 +0200 (Fri, 26 Feb 2016) $
#$Revision: 177005 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100566.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100566
loop_
_publ_author_name
'Grebe, Jutta'
'Geiseler, Gertraud'
'Harms, Klaus'
'Neum\"uller, Bernhard'
'Dehnicke, Kurt'
_publ_section_title
;
Domino Effect in the Buildup of N-I-N-I Chains of the
N-Iodine(triphenylphosphane)imine
;
_journal_coden_ASTM ACIEF5
_journal_issue 1-2
_journal_name_full 'Angewandte Chemie, International Edition'
_journal_page_first 222
_journal_page_last 225
_journal_paper_doi
10.1002/(sici)1521-3773(19990115)38:1/2<222::aid-anie222>3.0.co;2-5
_journal_volume 38
_journal_year 1999
_chemical_formula_sum 'C60 H45 F4 I7 N3 P3'
_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 94.19(1)
_cell_angle_beta 101.15(1)
_cell_angle_gamma 96.89(1)
_cell_formula_units_Z 2
_cell_length_a 9.332(2)
_cell_length_b 14.066(1)
_cell_length_c 23.767(2)
_cod_database_code 1100566
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
I1 I 1.16418(10) 1.38019(6) 0.11524(4)
I2 I 1.00446(11) 0.67105(7) 0.49873(4)
I3 I 0.94900(8) 0.75986(5) 0.35120(3)
I4 I 0.84703(8) 0.88596(4) 0.22416(3)
I5 I 1.02851(8) 1.13031(5) 0.20348(3)
I6 I 1.32658(14) 1.26340(8) 0.22502(5)
P1 P 1.2251(3) 0.84442(19) 0.47902(11)
P2 P 0.7374(3) 0.64704(17) 0.23744(11)
P3 P 0.7223(3) 1.02566(18) 0.12703(11)
N1 N 1.0623(11) 0.7880(7) 0.4574(4)
N2 N 0.858(1) 0.7394(6) 0.2608(4)
N3 N 0.8293(10) 1.0315(6) 0.1890(4)
F1 F 0.9336(9) 1.3067(5) -0.0039(4)
F2 F 1.1848(9) 1.6024(5) 0.0923(4)
C1 C 1.0625(14) 1.4509(8) 0.0463(6)
C2 C 0.9673(14) 1.4045(8) -0.0007(6)
C3 C 1.0933(14) 1.5505(8) 0.0457(6)
C4 C 1.2698(13) 0.8868(8) 0.5550(5)
C5 C 1.3000(15) 0.8204(9) 0.5952(5)
H1 H 1.30650 0.75640 0.58270
C6 C 1.3208(16) 0.8492(10) 0.6545(5)
H2 H 1.34080 0.80460 0.68160
C7 C 1.3116(16) 0.9422(10) 0.6723(5)
H3 H 1.32250 0.96120 0.71180
C8 C 1.2867(15) 1.0083(9) 0.6331(5)
H4 H 1.28310 1.07260 0.64610
C9 C 1.2668(14) 0.9813(9) 0.5749(5)
H5 H 1.25120 1.02750 0.54850
C10 C 1.3747(12) 0.7807(7) 0.4665(4)
C11 C 1.3467(14) 0.7081(8) 0.4208(5)
H6 H 1.24960 0.68700 0.40080
C12 C 1.4643(14) 0.6672(8) 0.4052(5)
H7 H 1.44710 0.61840 0.37450
C13 C 1.6047(14) 0.6987(8) 0.4349(5)
H8 H 1.68380 0.67090 0.42450
C14 C 1.6328(15) 0.7714(9) 0.4805(6)
H9 H 1.73010 0.79240 0.50030
C15 C 1.5184(14) 0.8119(8) 0.4962(5)
H10 H 1.53680 0.86060 0.52700
C16 C 1.2266(12) 0.9440(7) 0.4357(4)
C17 C 1.1149(14) 1.0015(9) 0.4335(5)
H11 H 1.04360 0.99020 0.45620
C18 C 1.1081(16) 1.0756(9) 0.3980(6)
H12 H 1.03560 1.11660 0.39800
C19 C 1.2081(17) 1.0885(9) 0.3629(6)
H13 H 1.20080 1.13750 0.33800
C20 C 1.3185(17) 1.0323(10) 0.3629(5)
H14 H 1.38630 1.04230 0.33860
C21 C 1.3271(15) 0.9595(8) 0.4001(5)
H15 H 1.40230 0.92050 0.40100
C22 C 0.8041(12) 0.5393(7) 0.2615(4)
C23 C 0.8916(13) 0.4920(8) 0.2306(5)
H16 H 0.90880 0.51420 0.19580
C24 C 0.9536(14) 0.4129(8) 0.2501(6)
H17 H 1.01410 0.38250 0.22920
C25 C 0.9259(16) 0.3791(9) 0.3007(6)
H18 H 0.96600 0.32450 0.31370
C26 C 0.8399(17) 0.4247(10) 0.3320(6)
H19 H 0.82390 0.40270 0.36700
C27 C 0.7771(15) 0.5034(8) 0.3116(5)
H20 H 0.71500 0.53270 0.33230
C28 C 0.5566(12) 0.6495(7) 0.2543(4)
C29 C 0.4564(13) 0.5664(8) 0.2494(5)
H21 H 0.48560 0.50570 0.24220
C30 C 0.3127(14) 0.5738(10) 0.2553(5)
H22 H 0.24440 0.51780 0.25180
C31 C 0.2698(14) 0.6614(11) 0.2661(5)
H23 H 0.17200 0.66580 0.26940
C32 C 0.3696(15) 0.7429(10) 0.2722(5)
H24 H 0.34010 0.80310 0.28070
C33 C 0.5133(13) 0.7384(8) 0.2659(5)
H25 H 0.58060 0.79500 0.26960
C34 C 0.7055(12) 0.6374(7) 0.1597(4)
C35 C 0.5707(13) 0.5951(7) 0.1261(4)
H26 H 0.49510 0.56830 0.14350
C36 C 0.5487(15) 0.5928(9) 0.0658(5)
H27 H 0.45830 0.56370 0.04280
C37 C 0.6582(17) 0.6327(9) 0.0402(5)
H28 H 0.64160 0.63230 -0.00020
C38 C 0.7909(15) 0.6730(8) 0.0730(5)
H29 H 0.86570 0.69980 0.05520
C39 C 0.8169(13) 0.6749(7) 0.1331(5)
H30 H 0.90950 0.70150 0.15540
C40 C 0.5471(12) 0.9608(7) 0.1323(4)
C41 C 0.5078(13) 0.8640(8) 0.1127(5)
H31 H 0.56940 0.83180 0.09330
C42 C 0.3785(15) 0.8152(9) 0.1218(7)
H32 H 0.35350 0.74940 0.10910
C43 C 0.2868(14) 0.8607(10) 0.1488(6)
H33 H 0.19760 0.82670 0.15360
C44 C 0.3233(14) 0.9553(10) 0.1690(6)
H34 H 0.26210 0.98600 0.18940
C45 C 0.4528(13) 1.0065(8) 0.1591(5)
H35 H 0.47550 1.07270 0.17090
C46 C 0.7800(13) 0.9630(7) 0.0683(4)
C47 C 0.9245(12) 0.9436(7) 0.0752(4)
H36 H 0.98950 0.96230 0.11080
C48 C 0.9750(14) 0.8978(8) 0.0313(5)
H37 H 1.07290 0.88460 0.03720
C49 C 0.8808(15) 0.8713(7) -0.0218(5)
H38 H 0.91560 0.84090 -0.05200
C50 C 0.7377(15) 0.8890(8) -0.0304(5)
H39 H 0.67440 0.86980 -0.06640
C51 C 0.6850(15) 0.9354(8) 0.0138(5)
H40 H 0.58700 0.94830 0.00750
C52 C 0.6927(12) 1.1453(7) 0.1092(5)
C53 C 0.6848(13) 1.1726(8) 0.0546(5)
H41 H 0.69940 1.12960 0.02480
C54 C 0.6545(15) 1.2652(8) 0.0441(6)
H42 H 0.64530 1.28340 0.00640
C55 C 0.6386(15) 1.3280(8) 0.0857(6)
H43 H 0.62090 1.39050 0.07760
C56 C 0.6476(15) 1.3027(8) 0.1404(6)
H44 H 0.63400 1.34750 0.16950
C57 C 0.6768(14) 1.2112(8) 0.1536(5)
H45 H 0.68550 1.19430 0.19150
I7 I 1.39737(13) 1.37089(6) 0.36334(4)
F3 F 1.2127(12) 1.4690(7) 0.4467(4)
F4 F 1.7052(12) 1.4348(8) 0.4489(4)
C58 C 1.3581(18) 1.4831(10) 0.4738(7)
C59 C 1.461(2) 1.4473(10) 0.4468(6)
C60 C 1.6029(19) 1.4670(11) 0.4733(6)
C3A* C 0.9067(14) 1.4495(8) -0.0457(6)
F2A* F 0.8152(9) 1.3976(5) -0.0923(4)
C1A* C 0.9375(14) 1.5491(8) -0.0463(6)
I1A* I 0.83582(10) 1.61981(6) -0.11524(4)
C2A* C 1.0327(14) 1.5955(8) 0.0007(6)
F1A* F 1.0664(9) 1.6933(5) 0.0039(4)
C60A* C 1.3971(19) 1.5330(11) 0.5267(6)
F4A* F 1.2948(12) 1.5652(8) 0.5511(4)
C59A* C 1.539(2) 1.5527(10) 0.5532(6)
I7A* I 1.60263(13) 1.62911(6) 0.63666(4)
C58A* C 1.6419(18) 1.5169(10) 0.5262(7)
F3A* F 1.7873(12) 1.5310(7) 0.5533(4)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
F 0.64
I 1.34
N 0.79
P 1.05
|
1100567.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-26 14:08:25 +0200 (Fri, 26 Feb 2016) $
#$Revision: 177005 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100567.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100567
loop_
_publ_author_name
'Grebe, Jutta'
'Geiseler, Gertraud'
'Harms, Klaus'
'Neum\"uller, Bernhard'
'Dehnicke, Kurt'
_publ_section_title
;
Domino Effect in the Buildup of N-I-N-I Chains of the
N-Iodine(triphenylphosphane)imine
;
_journal_coden_ASTM ACIEF5
_journal_issue 1-2
_journal_name_full 'Angewandte Chemie, International Edition'
_journal_page_first 222
_journal_page_last 225
_journal_paper_doi
10.1002/(sici)1521-3773(19990115)38:1/2<222::aid-anie222>3.0.co;2-5
_journal_volume 38
_journal_year 1999
_chemical_formula_sum 'C37 H32 Cl2 I6 N2 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 95.99(1)
_cell_angle_beta 94.87(1)
_cell_angle_gamma 97.53(1)
_cell_formula_units_Z 2
_cell_length_a 9.856(1)
_cell_length_b 13.461(1)
_cell_length_c 16.698(1)
_cod_database_code 1100567
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
I1 I 0.23317(3) 0.64960(2) 0.19407(2)
I2 I 0.24098(4) 0.76855(2) 0.01141(2)
I3 I 0.01865(3) 0.41848(2) 0.22340(2)
I4 I 0.28610(4) 0.71903(3) -0.18351(2)
I5 I 0.19979(4) 0.87964(3) -0.28369(2)
I6 I 0.12441(4) 1.02225(4) -0.38538(3)
N1 N 0.2356(4) 0.7941(3) 0.1375(2)
N2 N 0.2188(4) 0.4961(3) 0.2454(2)
P1 P 0.34239(12) 0.89337(9) 0.17743(7)
P2 P 0.30135(12) 0.48942(9) 0.33179(7)
Cl1 Cl 0.5971(5) 0.6167(3) -0.0307(3)
Cl2 Cl 0.8627(5) 0.5903(4) 0.0398(3)
C1 C 0.2734(5) 1.0048(3) 0.1537(3)
C2 C 0.1361(6) 0.9969(4) 0.1232(4)
H1 H 0.08200 0.93320 0.11240
C3 C 0.0793(7) 1.0821(5) 0.1087(4)
H2 H -0.01350 1.07640 0.08810
C4 C 0.1578(8) 1.1759(4) 0.1241(4)
H3 H 0.11900 1.23380 0.11320
C5 C 0.2940(8) 1.1846(4) 0.1559(4)
H4 H 0.34670 1.24880 0.16710
C6 C 0.3531(6) 1.1004(4) 0.1715(3)
H5 H 0.44520 1.10690 0.19360
C7 C 0.5123(5) 0.8942(4) 0.1466(3)
C8 C 0.5668(5) 0.9597(4) 0.0951(3)
H6 H 0.51950 1.01240 0.08060
C9 C 0.6903(6) 0.9476(5) 0.0650(3)
H7 H 0.72680 0.99240 0.03020
C10 C 0.7610(6) 0.8703(5) 0.0857(4)
H8 H 0.84410 0.86150 0.06400
C11 C 0.7089(6) 0.8064(5) 0.1383(4)
H9 H 0.75880 0.75570 0.15440
C12 C 0.5847(6) 0.8162(4) 0.1675(3)
H10 H 0.54810 0.77050 0.20160
C13 C 0.3491(5) 0.8946(3) 0.2857(3)
C14 C 0.4723(5) 0.9024(4) 0.3345(3)
H11 H 0.55640 0.90940 0.31150
C15 C 0.4709(6) 0.8999(4) 0.4165(3)
H12 H 0.55420 0.90430 0.44940
C16 C 0.3489(6) 0.8910(4) 0.4509(3)
H13 H 0.34880 0.88800 0.50680
C17 C 0.2254(6) 0.8864(4) 0.4028(3)
H14 H 0.14200 0.88220 0.42650
C18 C 0.2254(5) 0.8878(4) 0.3202(3)
H15 H 0.14200 0.88420 0.28750
C19 C 0.4694(5) 0.5584(3) 0.3273(3)
C20 C 0.5423(5) 0.5332(4) 0.2623(3)
H16 H 0.50320 0.48130 0.22160
C21 C 0.6720(6) 0.5839(5) 0.2573(4)
H17 H 0.72110 0.56660 0.21320
C22 C 0.7293(6) 0.6601(5) 0.3169(4)
H18 H 0.81780 0.69440 0.31360
C23 C 0.6574(6) 0.6862(4) 0.3813(4)
H19 H 0.69680 0.73880 0.42130
C24 C 0.5276(6) 0.6356(4) 0.3876(3)
H20 H 0.46430 0.68600 0.39110
H21? H 0.53100 0.60690 0.43920
C25 C 0.2282(5) 0.5426(4) 0.4189(3)
C26 C 0.1414(7) 0.6141(4) 0.4104(4)
H22 H 0.11770 0.63340 0.35920
C27 C 0.0892(7) 0.6572(5) 0.4784(4)
H23 H 0.03080 0.70650 0.47310
C28 C 0.1224(7) 0.6284(5) 0.5536(4)
H24 H 0.08780 0.65890 0.59940
C29 C 0.2056(7) 0.5554(5) 0.5619(3)
H25 H 0.22690 0.53480 0.61300
C30 C 0.2580(6) 0.5122(5) 0.4943(3)
H26 H 0.31450 0.46170 0.49980
C31 C 0.3235(5) 0.3631(3) 0.3521(3)
C32 C 0.4516(6) 0.3308(4) 0.3546(3)
H27 H 0.52880 0.37480 0.34450
C33 C 0.4667(7) 0.2340(4) 0.3720(4)
H28 H 0.55420 0.21310 0.37430
C34 C 0.3561(7) 0.1695(4) 0.3856(3)
H29 H 0.36670 0.10370 0.39640
C35 C 0.2294(7) 0.1995(5) 0.3836(4)
H30 H 0.15330 0.15450 0.39390
C36 C 0.2114(6) 0.2957(5) 0.3665(5)
H31 H 0.12330 0.31540 0.36460
C37 C 0.7040(19) 0.5452(10) -0.0178(11)
H32 H 0.72440 0.51760 -0.07140
H33 H 0.65990 0.48850 0.00750
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
|
1100568.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-26 14:08:25 +0200 (Fri, 26 Feb 2016) $
#$Revision: 177005 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100568.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100568
loop_
_publ_author_name
'Grebe, Jutta'
'Geiseler, Gertraud'
'Harms, Klaus'
'Neum\"uller, Bernhard'
'Dehnicke, Kurt'
_publ_section_title
;
Domino Effect in the Buildup of N-I-N-I Chains of the
N-Iodine(triphenylphosphane)imine
;
_journal_coden_ASTM ACIEF5
_journal_issue 1-2
_journal_name_full 'Angewandte Chemie, International Edition'
_journal_page_first 222
_journal_page_last 225
_journal_paper_doi
10.1002/(sici)1521-3773(19990115)38:1/2<222::aid-anie222>3.0.co;2-5
_journal_volume 38
_journal_year 1999
_chemical_formula_sum 'C72 H60 I8 N4 P4'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 96.54(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 16.160(1)
_cell_length_b 24.931(2)
_cell_length_c 17.921(1)
_cod_depositor_comments
;
Following symmetrically equivalent atoms were removed in order to
leave only atoms from asymmetric unit:
N1F* N 0.4397(3) 0.42145(18) 0.3580(3)
I2F* I 0.33505(2) 0.47315(1) 0.35650(2)
N2F* N 0.2165(3) 0.54163(19) 0.3521(3)
I3F* I 0.27372(2) 0.61614(1) 0.35422(2)
P2F* P 0.14385(8) 0.53363(6) 0.40519(8)
C19F* C 0.1691(3) 0.5517(2) 0.5028(3)
C20F* C 0.1149(4) 0.5799(3) 0.5433(4)
H16F* H 0.06240 0.59020 0.51950
C21F* C 0.1367(4) 0.5928(3) 0.6172(4)
H17F* H 0.10050 0.61350 0.64310
C22F* C 0.2118(5) 0.5756(3) 0.6537(4)
H18F* H 0.22600 0.58360 0.70480
C23F* C 0.2658(4) 0.5466(3) 0.6152(4)
H19F* H 0.31670 0.53450 0.64020
C24F* C 0.2454(4) 0.5351(3) 0.5399(4)
H20F* H 0.28300 0.51610 0.51360
C25F* C 0.0462(3) 0.5671(2) 0.3740(3)
C26F* C 0.0429(4) 0.6231(3) 0.3733(5)
H21F* H 0.09030 0.64340 0.39020
C27F* C -0.0316(4) 0.6484(3) 0.3474(5)
H22F* H -0.03390 0.68610 0.34670
C28F* C -0.1008(4) 0.6200(3) 0.3231(4)
H23F* H -0.15020 0.63800 0.30520
C29F* C -0.0988(4) 0.5645(3) 0.3247(4)
H24F* H -0.14700 0.54460 0.30830
C30F* C -0.0252(4) 0.5382(3) 0.3506(4)
H25F* H -0.02400 0.50050 0.35230
C31F* C 0.1231(3) 0.4626(2) 0.4019(3)
C32F* C 0.1200(4) 0.4327(2) 0.4661(4)
H26F* H 0.12760 0.44920 0.51350
C33F* C 0.1054(4) 0.3774(3) 0.4600(4)
H27F* H 0.10330 0.35700 0.50390
C34F* C 0.0941(4) 0.3525(2) 0.3923(4)
H28F* H 0.08540 0.31520 0.38940
C35F* C 0.0956(4) 0.3825(3) 0.3275(4)
H29F* H 0.08630 0.36570 0.28040
C36F* C 0.1107(3) 0.4373(2) 0.3316(3)
H30F* H 0.11260 0.45730 0.28750
P1F* P 0.43748(8) 0.36932(6) 0.41148(8)
C1F* C 0.5342(3) 0.3335(2) 0.4098(3)
C2F* C 0.5363(4) 0.2914(3) 0.3598(5)
H1F* H 0.48720 0.28110 0.33000
C3F* C 0.6101(5) 0.2640(3) 0.3530(5)
H2F* H 0.61140 0.23580 0.31830
C4F* C 0.6824(4) 0.2791(3) 0.3987(5)
H3F* H 0.73140 0.25880 0.39900
C5F* C 0.6810(4) 0.3236(4) 0.4428(4)
H4F* H 0.73050 0.33610 0.46990
C6F* C 0.6069(4) 0.3502(3) 0.4477(4)
H5F* H 0.60690 0.38080 0.47820
C7F* C 0.4218(3) 0.3897(2) 0.5058(3)
C8F* C 0.4769(5) 0.4218(5) 0.5470(6)
H6F* H 0.52590 0.43220 0.52730
C9F* C 0.4627(6) 0.4396(6) 0.6173(6)
H7F* H 0.50200 0.46200 0.64450
C10F* C 0.3944(5) 0.4257(3) 0.6470(4)
H8F* H 0.38670 0.43620 0.69610
C11F* C 0.3358(6) 0.3960(4) 0.6056(5)
H9F* H 0.28590 0.38730 0.62510
C12F* C 0.3488(6) 0.3785(4) 0.5352(5)
H10F* H 0.30720 0.35850 0.50670
C13F* C 0.3583(3) 0.3197(2) 0.3819(3)
C14F* C 0.3125(4) 0.3253(3) 0.3129(4)
H11F* H 0.32120 0.35490 0.28230
C15F* C 0.2526(4) 0.2866(3) 0.2886(4)
H12F* H 0.22040 0.29060 0.24190
C16F* C 0.2406(4) 0.2432(3) 0.3321(5)
H13F* H 0.20070 0.21720 0.31510
C17F* C 0.2874(4) 0.2373(3) 0.4022(4)
H14F* H 0.27860 0.20770 0.43280
C18F* C 0.3467(4) 0.2752(2) 0.4260(4)
H15F* H 0.37950 0.27080 0.47240
I4F* I 0.41705(3) 0.73170(2) 0.38513(3)
Andrius Merkys
2013-11-15
;
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_database_code 1100568
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 x,-y,1/2+z
4 1/2+x,1/2-y,1/2+z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 -x,y,-1/2-z
8 -1/2-x,-1/2+y,-1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
I1 I 0.50000 0.41889(2) 0.25000
I2 I 0.66495(2) 0.47315(1) 0.14350(2)
I3 I 0.72628(2) 0.61614(1) 0.14578(2)
I4 I 0.58295(3) 0.73170(2) 0.11487(3)
I5 I 0.50000 0.73131(2) 0.25000
N1 N 0.5603(3) 0.42145(18) 0.1420(3)
P1 P 0.56252(8) 0.36932(6) 0.08852(8)
C1 C 0.4658(3) 0.3335(2) 0.0902(3)
C2 C 0.4637(4) 0.2914(3) 0.1402(5)
H1 H 0.51280 0.28110 0.17000
C3 C 0.3899(5) 0.2640(3) 0.1470(5)
H2 H 0.38860 0.23580 0.18170
C4 C 0.3176(4) 0.2791(3) 0.1013(5)
H3 H 0.26860 0.25880 0.10100
C5 C 0.3190(4) 0.3236(4) 0.0572(4)
H4 H 0.26950 0.33610 0.03010
C6 C 0.3931(4) 0.3502(3) 0.0523(4)
H5 H 0.39310 0.38080 0.02180
C7 C 0.5782(3) 0.3897(2) -0.0058(3)
C8 C 0.5231(5) 0.4218(5) -0.0470(6)
H6 H 0.47410 0.43220 -0.02730
C9 C 0.5373(6) 0.4396(6) -0.1173(6)
H7 H 0.49800 0.46200 -0.14450
C10 C 0.6056(5) 0.4257(3) -0.1470(4)
H8 H 0.61330 0.43620 -0.19610
C11 C 0.6642(6) 0.3960(4) -0.1056(5)
H9 H 0.71410 0.38730 -0.12510
C12 C 0.6512(6) 0.3785(4) -0.0352(5)
H10 H 0.69280 0.35850 -0.00670
C13 C 0.6417(3) 0.3197(2) 0.1181(3)
C14 C 0.6875(4) 0.3253(3) 0.1871(4)
H11 H 0.67880 0.35490 0.21770
C15 C 0.7474(4) 0.2866(3) 0.2114(4)
H12 H 0.77960 0.29060 0.25810
C16 C 0.7594(4) 0.2432(3) 0.1679(5)
H13 H 0.79930 0.21720 0.18490
C17 C 0.7126(4) 0.2373(3) 0.0978(4)
H14 H 0.72140 0.20770 0.06720
C18 C 0.6533(4) 0.2752(2) 0.0740(4)
H15 H 0.62050 0.27080 0.02760
N2 N 0.7835(3) 0.54163(19) 0.1479(3)
P2 P 0.85615(8) 0.53363(6) 0.09481(8)
C19 C 0.8309(3) 0.5517(2) -0.0028(3)
C20 C 0.8851(4) 0.5799(3) -0.0433(4)
H16 H 0.93760 0.59020 -0.01950
C21 C 0.8633(4) 0.5928(3) -0.1172(4)
H17 H 0.89950 0.61350 -0.14310
C22 C 0.7882(5) 0.5756(3) -0.1537(4)
H18 H 0.77400 0.58360 -0.20480
C23 C 0.7342(4) 0.5466(3) -0.1152(4)
H19 H 0.68330 0.53450 -0.14020
C24 C 0.7546(4) 0.5351(3) -0.0399(4)
H20 H 0.71700 0.51610 -0.01360
C25 C 0.9538(3) 0.5671(2) 0.1260(3)
C26 C 0.9571(4) 0.6231(3) 0.1267(5)
H21 H 0.90970 0.64340 0.10980
C27 C 1.0316(4) 0.6484(3) 0.1526(5)
H22 H 1.03390 0.68610 0.15330
C28 C 1.1008(4) 0.6200(3) 0.1769(4)
H23 H 1.15020 0.63800 0.19480
C29 C 1.0988(4) 0.5645(3) 0.1753(4)
H24 H 1.14700 0.54460 0.19170
C30 C 1.0252(4) 0.5382(3) 0.1494(4)
H25 H 1.02400 0.50050 0.14770
C31 C 0.8769(3) 0.4626(2) 0.0981(3)
C32 C 0.8800(4) 0.4327(2) 0.0339(4)
H26 H 0.87240 0.44920 -0.01350
C33 C 0.8946(4) 0.3774(3) 0.0400(4)
H27 H 0.89670 0.35700 -0.00390
C34 C 0.9059(4) 0.3525(2) 0.1077(4)
H28 H 0.91460 0.31520 0.11060
C35 C 0.9044(4) 0.3825(3) 0.1725(4)
H29 H 0.91370 0.36570 0.21960
C36 C 0.8893(3) 0.4373(2) 0.1684(3)
H30 H 0.88740 0.45730 0.21250
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
I 1.40
N 0.77
P 1.05
|
1100569.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-07 03:11:57 +0200 (Mon, 07 Mar 2016) $
#$Revision: 177975 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100569.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100569
loop_
_publ_author_name
'Berninger, J\"orn'
'Krauss, Rolf'
'Weinig, Hans-Georg'
'Koert, Ulrich'
'Ziemer, Burkhard'
'Harms, Klaus'
_publ_section_title
;
2,3,6,7-Tetrasubstituted Perhydroanthracenes:
Stereoselective Synthesis and Biconformationality Studies
;
_journal_coden_ASTM EJOCFK
_journal_issue 4
_journal_name_full 'European Journal of Organic Chemistry'
_journal_page_first 875
_journal_page_last 884
_journal_paper_doi
10.1002/(sici)1099-0690(199904)1999:4<875::aid-ejoc875>3.0.co;2-#
_journal_volume 1999
_journal_year 1999
_chemical_formula_sum 'C40 H48 O3 Si2'
_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 75.51(2)
_cell_angle_beta 78.26(2)
_cell_angle_gamma 85.15(2)
_cell_formula_units_Z 2
_cell_length_a 9.055(2)
_cell_length_b 13.424(2)
_cell_length_c 15.699(3)
_cod_database_code 1100569
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C -0.1741(3) 0.04317(18) 0.41118(14)
C2 C 0.0796(3) 0.12086(19) 0.36766(15)
H1 H 0.110(3) 0.0562(18) 0.4046(14)
H2 H 0.133(3) 0.1754(17) 0.3784(14)
C3 C -0.0755(3) 0.33022(17) 0.32750(18)
H3 H -0.075(2) 0.3383(16) 0.3893(15)
H4 H 0.033(3) 0.318(2) 0.2958(17)
C4 C -0.0874(3) 0.13961(16) 0.39957(15)
H5 H -0.103(2) 0.1517(16) 0.4561(15)
C5 C -0.1584(3) 0.23208(16) 0.33996(15)
H6 H -0.152(2) 0.2232(15) 0.2834(14)
C6 C -0.3258(3) 0.2466(2) 0.37636(19)
H7 H -0.341(3) 0.2695(18) 0.4297(16)
H8 H -0.374(3) 0.301(2) 0.3364(17)
C7 C -0.4063(3) 0.1477(2) 0.39955(18)
H9 H -0.523(3) 0.1580(19) 0.4003(16)
C8 C -0.3370(3) 0.0570(2) 0.41386(18)
H10 H -0.379(3) -0.005(2) 0.4209(17)
C9 C 0.4085(3) 0.14988(17) 0.17870(15)
C10 C 0.5494(3) 0.1187(2) 0.13583(17)
H11 H 0.563(3) 0.0515(19) 0.1239(15)
C11 C 0.6711(3) 0.1826(2) 0.11021(19)
H12 H 0.764(3) 0.154(2) 0.0811(17)
C12 C 0.6533(3) 0.2796(2) 0.12591(19)
H13 H 0.746(4) 0.319(2) 0.1124(19)
C13 C 0.5163(4) 0.3129(2) 0.1667(2)
H14 H 0.499(3) 0.372(2) 0.1789(16)
C14 C 0.3937(3) 0.24881(18) 0.19285(17)
H15 H 0.295(3) 0.2777(17) 0.2224(14)
C15 C 0.1609(3) 0.05135(17) 0.11977(15)
C16 C 0.1153(3) 0.1604(2) 0.0702(2)
H16 H 0.073(3) 0.1577(19) 0.0207(18)
H17 H 0.205(4) 0.209(2) 0.0557(19)
H18 H 0.033(3) 0.198(2) 0.1068(17)
C17 C 0.0185(4) -0.0119(2) 0.1508(2)
H19 H -0.025(3) -0.007(2) 0.097(2)
H20 H -0.054(3) 0.018(2) 0.196(2)
H21 H 0.033(4) -0.087(3) 0.178(2)
C18 C 0.2782(4) 0.0039(3) 0.0548(2)
H22 H 0.297(4) -0.065(2) 0.086(2)
H23 H 0.239(3) -0.001(2) 0.003(2)
H24 H 0.371(4) 0.050(3) 0.034(2)
C19 C 0.2105(3) -0.14469(18) 0.32404(17)
H25 H 0.112(3) -0.1366(16) 0.3190(14)
C20 C 0.2603(3) -0.2376(2) 0.37306(17)
H26 H 0.194(3) -0.290(2) 0.3960(18)
C21 C 0.4047(4) -0.2491(2) 0.38877(17)
H27 H 0.440(3) -0.308(2) 0.4192(16)
C22 C 0.4989(3) -0.1682(2) 0.35842(17)
H28 H 0.601(3) -0.1751(19) 0.3717(16)
C23 C 0.4497(3) -0.07597(19) 0.30832(17)
H29 H 0.513(3) -0.0222(19) 0.2904(16)
C24 C -0.1674(3) 0.57669(16) 0.36413(15)
C25 C -0.1215(3) 0.6673(2) 0.37751(18)
H30 H -0.075(3) 0.714(2) 0.3280(19)
C26 C -0.1674(3) 0.6974(2) 0.45644(19)
H31 H -0.143(4) 0.758(2) 0.463(2)
C27 C -0.2614(4) 0.6373(2) 0.52692(19)
H32 H -0.292(3) 0.6564(18) 0.5821(16)
C28 C -0.3098(3) 0.5476(2) 0.51632(19)
H33 H -0.371(3) 0.503(2) 0.567(2)
C29 C -0.2642(3) 0.51792(19) 0.43712(17)
H34 H -0.304(3) 0.450(2) 0.4294(16)
C30 C 0.0803(3) 0.56734(18) 0.19214(16)
C31 C 0.0919(4) 0.6852(2) 0.1515(3)
H35 H 0.015(4) 0.713(2) 0.1144(19)
H36 H 0.199(4) 0.694(2) 0.112(2)
H37 H 0.073(4) 0.723(3) 0.200(3)
C32 C 0.1961(3) 0.5326(2) 0.2528(2)
H38 H 0.291(3) 0.5474(19) 0.2211(17)
H39 H 0.204(3) 0.461(2) 0.2773(18)
H40 H 0.176(4) 0.566(2) 0.305(2)
C33 C 0.1165(4) 0.5129(3) 0.1156(2)
H41 H 0.046(4) 0.537(2) 0.075(2)
H42 H 0.224(4) 0.522(3) 0.084(2)
H43 H 0.110(3) 0.435(2) 0.1368(19)
C34 C -0.2603(3) 0.60001(17) 0.18422(15)
C35 C -0.3382(3) 0.6904(2) 0.19686(19)
H44 H -0.320(3) 0.715(2) 0.2408(19)
C36 C -0.4410(4) 0.7383(3) 0.1435(2)
H45 H -0.497(3) 0.799(2) 0.1550(19)
C37 C -0.4662(3) 0.6975(2) 0.07684(19)
H46 H -0.534(3) 0.736(2) 0.0449(18)
C38 C -0.3911(3) 0.6091(2) 0.0626(2)
H47 H -0.406(3) 0.575(2) 0.0165(19)
C39 C -0.2896(3) 0.5613(2) 0.11575(19)
H48 H -0.234(3) 0.503(2) 0.104(2)
C40 C 0.3050(3) -0.06148(16) 0.28813(15)
O1 O -0.1112(2) -0.04177(13) 0.42221(12)
O2 O 0.10476(17) 0.12083(11) 0.27541(9)
O3 O -0.14859(18) 0.41376(11) 0.27426(10)
Si1 Si 0.24228(7) 0.06401(4) 0.21776(4)
Si2 Si -0.11973(7) 0.53714(4) 0.25526(4)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
Si 1.20
|
1100570.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-07 03:11:57 +0200 (Mon, 07 Mar 2016) $
#$Revision: 177975 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100570.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100570
loop_
_publ_author_name
'Berninger, J\"orn'
'Krauss, Rolf'
'Weinig, Hans-Georg'
'Koert, Ulrich'
'Ziemer, Burkhard'
'Harms, Klaus'
_publ_section_title
;
2,3,6,7-Tetrasubstituted Perhydroanthracenes:
Stereoselective Synthesis and Biconformationality Studies
;
_journal_coden_ASTM EJOCFK
_journal_issue 4
_journal_name_full 'European Journal of Organic Chemistry'
_journal_page_first 875
_journal_page_last 884
_journal_paper_doi
10.1002/(sici)1099-0690(199904)1999:4<875::aid-ejoc875>3.0.co;2-#
_journal_volume 1999
_journal_year 1999
_chemical_formula_sum 'C55 H66 O5 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 98.48(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.197(2)
_cell_length_b 35.713(4)
_cell_length_c 13.510(3)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 1100570
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
Si1 Si 0.18575(15) 0.05777(4) -0.14042(11)
Si2 Si 0.15091(14) 0.21105(4) 0.09898(12)
O1 O 0.2610(3) 0.06272(10) -0.0252(3)
O2 O 0.2382(4) 0.17581(10) 0.1532(3)
O3 O 0.3283(3) 0.12371(9) 0.3255(3)
O4 O 0.4178(4) 0.17687(10) 0.3960(3)
O5 O 0.6658(4) 0.14493(11) 0.3810(3)
H1 H 0.600(6) 0.1546(18) 0.386(5)
C1 C 0.2892(5) 0.07146(14) 0.1535(4)
H2 H 0.24160 0.06820 0.21080
C2 C 0.3304(5) 0.11250(13) 0.1522(4)
H3 H 0.38330 0.11570 0.09790
C3 C 0.4162(5) 0.12386(14) 0.2493(4)
H4 H 0.44800 0.14950 0.24200
C4 C 0.5364(5) 0.09799(14) 0.2744(4)
H5 H 0.59030 0.10260 0.22130
C5 C 0.6302(5) 0.10629(15) 0.3722(4)
H6 H 0.71260 0.09280 0.36670
C6 C 0.5822(5) 0.09107(15) 0.4673(4)
H7 H 0.49760 0.10330 0.47270
C7 C 0.6755(6) 0.09935(19) 0.5629(5)
H8 H 0.71060 0.12450 0.55920
H9 H 0.62600 0.09860 0.61890
C8 C 0.7874(7) 0.0725(2) 0.5813(5)
H10 H 0.85980 0.07910 0.62830
C9 C 0.7918(7) 0.0400(2) 0.5362(5)
H11 H 0.86610 0.02500 0.55300
C10 C 0.6828(6) 0.02644(17) 0.4596(5)
H12 H 0.66450 0.00050 0.47350
H13 H 0.71170 0.02750 0.39440
C11 C 0.5551(6) 0.04909(15) 0.4563(4)
H14 H 0.51320 0.04130 0.51370
C12 C 0.4570(5) 0.04082(15) 0.3622(4)
H15 H 0.37200 0.05200 0.36870
H16 H 0.44420 0.01400 0.35570
C13 C 0.5052(5) 0.05604(14) 0.2672(4)
H17 H 0.58910 0.04330 0.26230
C14 C 0.4117(5) 0.04666(14) 0.1716(4)
H18 H 0.45990 0.04900 0.11510
H19 H 0.38380 0.02080 0.17490
C15 C 0.1977(5) 0.05874(15) 0.0617(4)
H20 H 0.17370 0.03270 0.06950
H21 H 0.11720 0.07360 0.05400
C16 C 0.2080(5) 0.13748(14) 0.1294(4)
H22 H 0.17240 0.13540 0.05900
H23 H 0.14050 0.12890 0.16770
C17 C 0.0252(6) 0.08437(16) -0.1536(4)
C18 C -0.2089(8) 0.0861(3) -0.1417(6)
H24 H -0.28630 0.07350 -0.13330
C19 C -0.0972(10) 0.1421(3) -0.1625(8)
H25 H -0.09730 0.16800 -0.16780
C20 C -0.2117(9) 0.1236(3) -0.1538(6)
H26 H -0.29100 0.13670 -0.15600
C21 C -0.0926(7) 0.0662(2) -0.1417(5)
H27 H -0.09300 0.04030 -0.13360
C22 C 0.0178(7) 0.12261(19) -0.1636(6)
H28 H 0.09430 0.13580 -0.17130
C23 C 0.1489(6) 0.00650(15) -0.1657(4)
C24 C 0.0617(6) -0.00444(17) -0.2495(5)
H29 H 0.01690 0.01370 -0.29070
C25 C 0.0405(8) -0.04172(19) -0.2729(6)
H30 H -0.01670 -0.04840 -0.33040
C26 C 0.1019(7) -0.06868(18) -0.2132(6)
H31 H 0.08660 -0.09380 -0.22900
C27 C 0.1869(7) -0.05872(17) -0.1291(6)
H32 H 0.22920 -0.07710 -0.08740
C28 C 0.2100(6) -0.02119(16) -0.1061(5)
H33 H 0.26820 -0.01480 -0.04900
C29 C 0.3086(6) 0.07429(16) -0.2236(5)
C30 C 0.4221(7) 0.0464(2) -0.2132(6)
H34 H 0.48520 0.05380 -0.25570
H35 H 0.38830 0.02200 -0.23260
H36 H 0.46450 0.04580 -0.14490
C31 C 0.3646(9) 0.1126(2) -0.1924(7)
H37 H 0.43450 0.11860 -0.23010
H38 H 0.39900 0.11230 -0.12230
H39 H 0.29570 0.13100 -0.20510
C32 C 0.2443(8) 0.0751(2) -0.3330(5)
H40 H 0.30910 0.08230 -0.37420
H41 H 0.17290 0.09290 -0.34100
H42 H 0.21050 0.05070 -0.35250
C33 C 0.1967(6) 0.21720(15) -0.0295(4)
C34 C 0.3102(6) 0.20027(16) -0.0533(5)
H43 H 0.35580 0.18340 -0.00850
C35 C 0.3576(7) 0.20789(18) -0.1422(6)
H44 H 0.43230 0.19550 -0.15750
C36 C 0.2943(7) 0.2336(2) -0.2074(5)
H45 H 0.32770 0.23950 -0.26590
C37 C 0.1817(7) 0.2507(2) -0.1862(6)
H46 H 0.13730 0.26770 -0.23120
C38 C 0.1337(6) 0.24270(19) -0.0984(5)
H47 H 0.05730 0.25470 -0.08500
C39 C -0.0301(5) 0.20111(15) 0.1005(4)
C40 C -0.0656(6) 0.18178(16) 0.1824(5)
H48 H 0.00020 0.17430 0.23370
C41 C -0.1957(7) 0.17361(18) 0.1887(6)
H49 H -0.21700 0.16050 0.24370
C42 C -0.2929(8) 0.1846(2) 0.1153(6)
H50 H -0.38050 0.17800 0.11830
C43 C -0.2629(7) 0.2052(3) 0.0372(5)
H51 H -0.33050 0.21390 -0.01100
C44 C -0.1324(6) 0.2133(2) 0.0290(5)
H52 H -0.11310 0.22710 -0.02540
C45 C 0.2077(6) 0.25369(16) 0.1757(5)
C46 C 0.3573(7) 0.2578(2) 0.1765(6)
H53 H 0.39020 0.27800 0.22010
H54 H 0.37470 0.26290 0.10990
H55 H 0.40090 0.23490 0.20000
C47 C 0.1346(9) 0.28878(17) 0.1316(6)
H56 H 0.15900 0.30980 0.17480
H57 H 0.04070 0.28480 0.12550
H58 H 0.15840 0.29380 0.06670
C48 C 0.1813(7) 0.24911(19) 0.2825(5)
H59 H 0.20720 0.27150 0.31960
H60 H 0.23140 0.22830 0.31300
H61 H 0.08850 0.24470 0.28270
C49 C 0.3306(5) 0.15339(15) 0.3866(4)
C50 C 0.2169(5) 0.15425(15) 0.4426(4)
C51 C 0.2146(7) 0.1808(2) 0.5176(6)
H62 H 0.28560 0.19700 0.53430
C52 C 0.1064(7) 0.1827(2) 0.5666(6)
H63 H 0.10510 0.20010 0.61750
C53 C 0.0011(7) 0.1595(2) 0.5422(6)
H64 H -0.07200 0.16140 0.57580
C54 C 0.0027(6) 0.1332(2) 0.4673(5)
H65 H -0.06950 0.11740 0.45020
C55 C 0.1094(6) 0.13046(17) 0.4190(5)
H66 H 0.11070 0.11250 0.36940
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
Si 1.20
|
1100571.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-07 03:11:57 +0200 (Mon, 07 Mar 2016) $
#$Revision: 177975 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100571.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100571
loop_
_publ_author_name
'Berninger, J\"orn'
'Krauss, Rolf'
'Weinig, Hans-Georg'
'Koert, Ulrich'
'Ziemer, Burkhard'
'Harms, Klaus'
_publ_section_title
;
2,3,6,7-Tetrasubstituted Perhydroanthracenes:
Stereoselective Synthesis and Biconformationality Studies
;
_journal_coden_ASTM EJOCFK
_journal_issue 4
_journal_name_full 'European Journal of Organic Chemistry'
_journal_page_first 875
_journal_page_last 884
_journal_paper_doi
10.1002/(sici)1099-0690(199904)1999:4<875::aid-ejoc875>3.0.co;2-#
_journal_volume 1999
_journal_year 1999
_chemical_formula_sum 'C22 H39 O6.5'
_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 100.29(3)
_cell_angle_beta 96.06(3)
_cell_angle_gamma 90.11(3)
_cell_formula_units_Z 8
_cell_length_a 10.892(3)
_cell_length_b 14.457(4)
_cell_length_c 29.015(8)
_cod_database_code 1100571
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.7152(4) 0.2719(3) 0.13648(13)
H1 H 0.71520 0.20230 0.12970
H2 H 0.79400 0.29390 0.15560
C2 C 0.7087(4) 0.3085(3) 0.09005(13)
H3 H 0.78750 0.29180 0.07600
C3 C 0.6011(4) 0.2625(3) 0.05387(14)
H4 H 0.52150 0.28480 0.06490
H5 H 0.60760 0.28210 0.02320
C4 C 0.8229(4) 0.4655(3) 0.10914(13)
H6 H 0.81120 0.53350 0.11990
H7 H 0.86890 0.44050 0.13540
C5 C 0.6973(4) 0.4159(3) 0.09672(13)
H8 H 0.66440 0.43010 0.06530
C6 C 0.6054(4) 0.4123(3) 0.17630(12)
H9 H 0.52670 0.42970 0.19030
C7 C 0.6012(4) 0.4520(3) 0.13063(13)
H10 H 0.61120 0.52130 0.13920
H11 H 0.51800 0.43840 0.11330
C8 C 0.6094(4) 0.4458(3) 0.28877(12)
H12 H 0.61280 0.51530 0.29640
H13 H 0.52880 0.42600 0.27050
C9 C 0.6216(4) 0.4059(3) 0.33370(12)
H14 H 0.70360 0.42550 0.35180
C10 C 0.6117(4) 0.3005(3) 0.32300(12)
H15 H 0.52990 0.28060 0.30480
C11 C 0.7147(4) 0.2613(3) 0.29431(13)
H16 H 0.70460 0.19200 0.28600
H17 H 0.79510 0.27560 0.31370
C12 C 0.7158(4) 0.3024(3) 0.24880(12)
H18 H 0.79510 0.28400 0.23550
C13 C 0.6090(4) 0.2629(3) 0.21056(12)
H19 H 0.61570 0.19370 0.20270
H20 H 0.52940 0.27660 0.22370
C14 C 0.6084(4) 0.3039(3) 0.16510(13)
H21 H 0.53030 0.28150 0.14490
C15 C 0.7139(4) 0.4108(3) 0.25932(12)
H22 H 0.79300 0.43260 0.27900
C16 C 0.7130(4) 0.4513(3) 0.21407(12)
H23 H 0.79220 0.43700 0.20070
H24 H 0.70710 0.52050 0.22190
C17 C 0.5291(3) 0.4072(3) 0.40472(12)
C18 C 0.5304(4) 0.2973(3) 0.39573(13)
C19 C 0.4189(4) 0.4479(3) 0.42819(13)
H25 H 0.42360 0.51660 0.43270
H26 H 0.41890 0.42840 0.45890
H27 H 0.34280 0.42500 0.40830
C20 C 0.5613(4) 0.2594(3) 0.44126(13)
H28 H 0.56080 0.19050 0.43420
H29 H 0.49970 0.28050 0.46290
H30 H 0.64340 0.28280 0.45590
C21 C 0.6735(4) 0.5291(3) 0.44366(14)
H31 H 0.75190 0.53950 0.46400
H32 H 0.60840 0.56390 0.45970
H33 H 0.68180 0.55120 0.41410
C22 C 0.3922(5) 0.1692(3) 0.35951(16)
H34 H 0.30810 0.15550 0.34410
H35 H 0.40410 0.14010 0.38760
H36 H 0.45170 0.14400 0.33770
C23 C 0.1013(4) 0.1390(3) 0.13121(13)
H37 H 0.11240 0.07620 0.14000
H38 H 0.01770 0.13930 0.11410
C24 C 0.3225(4) 0.1107(3) 0.10972(13)
H39 H 0.36850 0.15430 0.13610
H40 H 0.31110 0.04990 0.12010
C25 C 0.1958(4) 0.1513(3) 0.09725(13)
H41 H 0.16260 0.11370 0.06610
C26 C 0.2070(4) 0.2529(3) 0.08941(13)
H42 H 0.28550 0.25870 0.07500
C27 C 0.1004(4) 0.2731(3) 0.05389(14)
H43 H 0.10570 0.23100 0.02330
H44 H 0.02090 0.25930 0.06520
C28 C 0.1107(4) 0.3113(3) 0.16512(13)
H45 H 0.03210 0.31900 0.14510
C29 C 0.2159(4) 0.3229(3) 0.13583(13)
H46 H 0.29540 0.31470 0.15450
H47 H 0.21560 0.38760 0.12900
C30 C 0.2186(4) 0.4478(3) 0.29350(13)
H48 H 0.29870 0.44690 0.31300
H49 H 0.20970 0.51100 0.28500
C31 C 0.1157(4) 0.4302(3) 0.32169(12)
H50 H 0.03460 0.43650 0.30300
C32 C 0.1228(3) 0.3335(3) 0.33396(12)
H51 H 0.20430 0.32710 0.35240
C33 C 0.1110(4) 0.2599(3) 0.28922(12)
H52 H 0.03010 0.26510 0.27090
H53 H 0.11560 0.19620 0.29740
C34 C 0.2150(4) 0.2743(3) 0.25957(12)
H54 H 0.29430 0.26670 0.27920
C35 C 0.1064(4) 0.2125(3) 0.17667(12)
H55 H 0.02720 0.20600 0.19050
C36 C 0.2125(4) 0.1999(3) 0.21475(13)
H56 H 0.20390 0.13680 0.22310
H57 H 0.29220 0.20250 0.20150
C37 C 0.2182(4) 0.3735(3) 0.24831(12)
H58 H 0.29780 0.38140 0.23500
C38 C 0.1123(4) 0.3861(3) 0.20997(12)
H59 H 0.03240 0.38340 0.22310
H60 H 0.12100 0.44910 0.20160
C39 C 0.0305(4) 0.4859(3) 0.39356(12)
C40 C 0.0275(3) 0.3848(3) 0.40388(12)
C41 C 0.0586(4) 0.5585(3) 0.43822(13)
H61 H 0.05970 0.62150 0.43020
H62 H 0.13940 0.54630 0.45410
H63 H -0.00520 0.55470 0.45930
C42 C -0.0845(4) 0.3601(3) 0.42636(12)
H64 H -0.07880 0.29510 0.43170
H65 H -0.15940 0.36650 0.40540
H66 H -0.08770 0.40270 0.45650
C43 C -0.1045(4) 0.5863(3) 0.35457(15)
H67 H -0.18810 0.58800 0.33860
H68 H -0.04410 0.59420 0.33270
H69 H -0.09320 0.63720 0.38200
C44 C 0.1683(4) 0.2922(3) 0.44668(14)
H70 H 0.24640 0.29760 0.46720
H71 H 0.17610 0.24570 0.41820
H72 H 0.10220 0.27220 0.46340
C45 C 0.1092(4) 0.6371(3) 0.12959(13)
H73 H 0.02260 0.64220 0.11610
H74 H 0.11870 0.57290 0.13680
C46 C 0.1944(4) 0.6480(3) 0.09154(13)
H75 H 0.15220 0.61290 0.06110
C47 C 0.3195(4) 0.6029(3) 0.09856(14)
H76 H 0.37260 0.64360 0.12400
H77 H 0.30840 0.54150 0.10830
C48 C 0.2071(4) 0.7503(3) 0.08486(13)
H78 H 0.27960 0.75430 0.06680
C49 C 0.0936(4) 0.7782(3) 0.05539(14)
H79 H 0.08650 0.73860 0.02360
H80 H 0.01860 0.76720 0.07030
C50 C 0.2344(4) 0.8172(3) 0.13265(13)
H81 H 0.31650 0.80320 0.14760
H82 H 0.23710 0.88280 0.12720
C51 C 0.1375(4) 0.8082(3) 0.16615(13)
H83 H 0.05560 0.82090 0.14970
C52 C 0.2812(4) 0.9311(3) 0.29265(12)
H84 H 0.36360 0.92530 0.30980
H85 H 0.27520 0.99550 0.28560
C53 C 0.1818(4) 0.9151(3) 0.32342(12)
H86 H 0.09880 0.92590 0.30720
C54 C 0.1853(4) 0.8186(3) 0.33415(12)
H87 H 0.26840 0.80850 0.35050
C55 C 0.1631(4) 0.7464(3) 0.28905(12)
H88 H 0.07980 0.75440 0.27320
H89 H 0.16690 0.68230 0.29660
C56 C 0.2613(4) 0.7584(3) 0.25590(13)
H90 H 0.34320 0.74590 0.27240
C57 C 0.2431(4) 0.6876(3) 0.20957(12)
H91 H 0.23280 0.62380 0.21680
H92 H 0.31840 0.68810 0.19320
C58 C 0.1309(4) 0.7078(3) 0.17617(13)
H93 H 0.05630 0.70390 0.19310
C59 C 0.2673(4) 0.8594(3) 0.24641(13)
H94 H 0.34340 0.86510 0.23060
C60 C 0.1567(4) 0.8798(3) 0.21223(12)
H95 H 0.08080 0.88100 0.22830
H96 H 0.16900 0.94300 0.20460
C61 C 0.1160(4) 0.9716(3) 0.39882(13)
C62 C 0.1080(4) 0.8698(3) 0.40778(12)
C63 C 0.1579(4) 1.0413(3) 0.44418(13)
H97 H 0.16190 1.10500 0.43710
H98 H 0.23980 1.02430 0.45720
H99 H 0.09880 1.03930 0.46720
C64 C 0.0024(4) 0.8510(3) 0.43405(13)
H100 H 0.00320 0.78530 0.43830
H101 H -0.07550 0.86320 0.41620
H102 H 0.01020 0.89240 0.46490
C65 C -0.0186(4) 1.0790(3) 0.36466(15)
H103 H -0.10410 1.08520 0.35140
H104 H 0.03720 1.08420 0.34080
H105 H 0.00150 1.12910 0.39210
C66 C 0.2489(4) 0.7671(3) 0.44397(14)
H106 H 0.33120 0.76670 0.46130
H107 H 0.24460 0.72060 0.41480
H108 H 0.18650 0.75140 0.46350
C67 C -0.2645(4) 0.7765(3) 0.13234(13)
H109 H -0.18310 0.80260 0.14750
H110 H -0.26000 0.70700 0.12710
C68 C -0.2909(4) 0.8078(3) 0.08452(13)
H111 H -0.21820 0.79040 0.06660
C69 C -0.4055(4) 0.7589(3) 0.05465(14)
H112 H -0.48050 0.78110 0.06940
H113 H -0.41170 0.77560 0.02290
C70 C -0.3039(4) 0.9148(3) 0.09022(13)
H114 H -0.34620 0.92690 0.05960
C71 C -0.1797(4) 0.9657(3) 0.09694(14)
H115 H -0.19130 1.03390 0.10690
H116 H -0.12590 0.94340 0.12220
C72 C -0.3691(4) 0.9161(3) 0.17469(13)
H117 H -0.44350 0.93300 0.19160
C73 C -0.3899(4) 0.9524(3) 0.12803(12)
H118 H -0.38130 1.02180 0.13510
H119 H -0.47620 0.93670 0.11430
C74 C -0.3371(4) 0.9581(3) 0.28751(12)
H120 H -0.33580 1.02770 0.29440
H121 H -0.41980 0.93650 0.27170
C75 C -0.3137(4) 0.9205(3) 0.33316(12)
H122 H -0.23080 0.94330 0.34940
C76 C -0.3178(4) 0.8145(3) 0.32322(12)
H123 H -0.40050 0.79160 0.30680
C77 C -0.2186(4) 0.7782(3) 0.29268(13)
H124 H -0.22310 0.70870 0.28590
H125 H -0.13660 0.79770 0.30990
C78 C -0.2324(4) 0.8158(3) 0.24585(12)
H126 H -0.15640 0.79850 0.23000
C79 C -0.3440(4) 0.7704(3) 0.21198(13)
H127 H -0.33260 0.70160 0.20470
H128 H -0.41970 0.78150 0.22820
C80 C -0.3629(4) 0.8079(3) 0.16568(13)
H129 H -0.44450 0.78280 0.14910
C81 C -0.2389(4) 0.9240(3) 0.25487(13)
H130 H -0.15730 0.94900 0.27160
C82 C -0.2557(4) 0.9608(3) 0.20815(12)
H131 H -0.18040 0.94780 0.19190
H132 H -0.26520 1.02980 0.21500
C83 C -0.3919(4) 0.9208(3) 0.40663(12)
C84 C -0.3842(4) 0.8126(3) 0.39897(12)
C85 C -0.4995(4) 0.9576(3) 0.43260(13)
H133 H -0.50000 1.02630 0.43650
H134 H -0.49170 0.93910 0.46370
H135 H -0.57670 0.93130 0.41460
C86 C -0.3430(4) 0.7763(3) 0.44410(13)
H136 H -0.33970 0.70750 0.43720
H137 H -0.40190 0.79540 0.46710
H138 H -0.26090 0.80260 0.45700
C87 C -0.2522(4) 1.0499(3) 0.44271(14)
H139 H -0.17020 1.06290 0.46030
H140 H -0.31490 1.08010 0.46180
H141 H -0.25540 1.07460 0.41330
C88 C -0.5188(4) 0.6796(3) 0.36512(15)
H142 H -0.60410 0.66330 0.35160
H143 H -0.49960 0.65030 0.39290
H144 H -0.46230 0.65670 0.34170
O1 O 0.6032(3) 0.1623(2) 0.04777(10)
H145 H 0.529(5) 0.143(3) 0.0572(15)
O2 O 0.2367(3) 0.4527(2) -0.00619(11)
H146 H 0.184(4) 0.412(3) 0.0113(14)
H147 H 0.287(5) 0.419(3) -0.0171(17)
O3 O 0.8931(3) 0.4527(2) 0.06992(11)
H148 H 0.867(5) 0.484(3) 0.0521(16)
O4 O 0.7383(3) 0.0430(2) -0.00709(11)
H149 H 0.799(4) 0.072(3) -0.0275(15)
H150 H 0.703(5) 0.068(4) 0.0064(18)
O5 O 0.5251(2) 0.44135(17) 0.36183(8)
O6 O 0.6228(2) 0.26421(17) 0.36647(8)
O7 O 0.6426(2) 0.43224(18) 0.43395(9)
O8 O 0.4108(2) 0.26843(17) 0.37286(9)
O9 O 0.3921(3) 0.0967(2) 0.07027(11)
H151 H 0.368(5) 0.063(4) 0.0512(17)
O10 O 0.1029(3) 0.3689(2) 0.04727(11)
H152 H 0.037(5) 0.386(3) 0.0587(16)
O11 O 0.1245(2) 0.49806(17) 0.36497(8)
O12 O 0.0253(2) 0.31787(17) 0.36156(8)
O13 O -0.0869(2) 0.49823(17) 0.36955(8)
O14 O 0.1399(2) 0.38053(17) 0.43412(8)
O15 O 0.3788(3) 0.5894(2) 0.05622(11)
H153 H 0.355(5) 0.559(4) 0.0372(17)
O16 O 0.1017(3) 0.8747(2) 0.05127(11)
H154 H 0.024(5) 0.897(4) 0.0479(16)
O17 O 0.2043(2) 0.98224(17) 0.36728(8)
O18 O 0.0929(2) 0.80563(17) 0.36410(8)
O19 O -0.0045(3) 0.98972(18) 0.37881(9)
O20 O 0.2264(2) 0.85787(17) 0.43295(8)
O21 O -0.3987(3) 0.6596(2) 0.05065(11)
H155 H -0.475(5) 0.634(4) 0.0540(16)
O22 O -0.1210(3) 0.9500(2) 0.05463(11)
H156 H -0.160(5) 0.973(4) 0.0353(17)
O23 O -0.4072(2) 0.95365(17) 0.36280(8)
O24 O -0.2964(2) 0.78025(17) 0.36718(8)
O25 O -0.2753(2) 0.95183(17) 0.43231(9)
O26 O -0.5050(2) 0.77985(18) 0.37859(9)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
|
1100572.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 12:17:00 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176950 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100572.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100572
loop_
_publ_author_name
'Krieger, Matthias'
'Schlecht, Sabine'
'Harms, Klaus'
'Dehnicke, Kurt'
_publ_section_title
;
Synthese und Kristallstrukturen der Phosphanimin-Komplexe
[Cu(\m-HNPEt~3~)]~4~(O~3~S-CF~3~)~4~ und [Pt~2~Me~6~(\m-I)~2~(\m-HNPMe~3~)]
;
_journal_coden_ASTM ZAACAB
_journal_issue 10
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 1565
_journal_page_last 1567
_journal_paper_doi
10.1002/(sici)1521-3749(199810)624:10<1565::aid-zaac1565>3.0.co;2-i
_journal_volume 624
_journal_year 1998
_chemical_formula_sum 'C32 H72 Cl8 Cu4 F12 N4 O12 P4 S4'
_space_group_IT_number 114
_symmetry_cell_setting tetragonal
_symmetry_Int_Tables_number 114
_symmetry_space_group_name_Hall 'P -4 2n'
_symmetry_space_group_name_H-M 'P -4 21 c'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 13.8165(6)
_cell_length_b 13.8165(6)
_cell_length_c 18.5683(10)
_cod_database_code 1100572
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 y,-x,-z
4 -y,x,-z
5 1/2-x,1/2+y,1/2-z
6 1/2+x,1/2-y,1/2-z
7 1/2-y,1/2-x,1/2+z
8 1/2+y,1/2+x,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 Cu 0.86780(5) 0.98061(4) 0.99012(3)
S1 S 0.86188(11) 0.73699(10) 1.13700(8)
P1 P 0.88637(10) 0.80606(10) 0.88217(7)
Cl1 Cl 0.7152(2) 0.4921(2) 0.82675(12)
C1 C 0.9635(4) 0.8753(4) 0.8253(3)
H1 H 0.93580 0.93950 0.82010
H2 H 1.02560 0.88250 0.84900
N1 N 0.8955(3) 0.8490(3) 0.9650(2)
H3 H 0.859(4) 0.802(4) 1.015(3)
F1 F 0.9806(4) 0.6103(3) 1.1914(3)
O1 O 0.7984(3) 0.7334(4) 1.0754(2)
F2 F 0.8575(3) 0.5483(3) 1.1404(3)
O2 O 0.9417(3) 0.8036(3) 1.1288(2)
Cl2 Cl 0.7344(3) 0.5040(2) 0.97919(14)
Cl3? Cl 0.602(2) 0.4896(12) 0.9568(13)
C2 C 0.9806(5) 0.8334(5) 0.7501(3)
H4 H 1.01520 0.87950 0.72140
H5 H 0.91950 0.81930 0.72790
H6 H 1.01780 0.77490 0.75400
F3 F 0.9718(4) 0.6079(3) 1.0772(3)
O3 O 0.8147(4) 0.7397(4) 1.2054(2)
C3 C 0.7656(4) 0.8153(4) 0.8499(3)
H7 H 0.75030 0.88330 0.84330
H8 H 0.76210 0.78450 0.80310
C4 C 0.6894(4) 0.7709(5) 0.8980(4)
H9 H 0.62640 0.78370 0.87840
H10 H 0.69400 0.79850 0.94530
H11 H 0.69940 0.70230 0.90080
C5 C 0.9207(4) 0.6829(4) 0.8789(3)
H12 H 0.87980 0.64690 0.91190
H13 H 0.90810 0.65860 0.83080
C6 C 1.0271(5) 0.6618(4) 0.8978(4)
H14 H 1.03820 0.59320 0.89640
H15 H 1.04090 0.68580 0.94520
H16 H 1.06850 0.69320 0.86350
C7 C 0.9203(5) 0.6207(5) 1.1368(4)
C8 C 0.6877(8) 0.4364(6) 0.9073(5)
H17 H 0.71510 0.37180 0.90800
H18 H 0.61800 0.43080 0.91220
H19? H 0.66750 0.37060 0.89720
H20? H 0.74630 0.43290 0.93590
Cu1B* Cu 0.98061(5) 1.13220(4) 1.00988(3)
Cu1A* Cu 1.13220(5) 1.01939(4) 0.99012(3)
Cu1C* Cu 1.01939(5) 0.86780(4) 1.00988(3)
N1C* N 1.1510(3) 0.8955(3) 1.0350(2)
N1A* N 1.1045(3) 1.1510(3) 0.9650(2)
N1B* N 0.8490(3) 1.1045(3) 1.0350(2)
P1B* P 0.80606(10) 1.11363(10) 1.11783(7)
C1B* C 0.8753(4) 1.0365(4) 1.1747(3)
H1B* H 0.93950 1.06420 1.17990
H2B* H 0.88250 0.97440 1.15100
C2B* C 0.8334(5) 1.0194(5) 1.2499(3)
H4B* H 0.87950 0.98480 1.27860
H5B* H 0.81930 1.08050 1.27210
H6B* H 0.77490 0.98220 1.24600
C3B* C 0.8153(4) 1.2344(4) 1.1501(3)
H7B* H 0.88330 1.24970 1.15670
H8B* H 0.78450 1.23790 1.19690
C4B* C 0.7709(4) 1.3106(5) 1.1020(4)
H9B* H 0.78370 1.37360 1.12160
H10B* H 0.79850 1.30600 1.05470
H11B* H 0.70230 1.30060 1.09920
C5B* C 0.6829(4) 1.0793(4) 1.1211(3)
H12B* H 0.64690 1.12020 1.08810
H13B* H 0.65860 1.09190 1.16920
C6B* C 0.6618(5) 0.9729(4) 1.1022(4)
H14B* H 0.59320 0.96180 1.10360
H15B* H 0.68580 0.95910 1.05480
H16B* H 0.69320 0.93150 1.13650
H3B* H 0.802(4) 1.141(4) 0.985(3)
P1A* P 1.11363(10) 1.19394(10) 0.88217(7)
C1A* C 1.0365(4) 1.1247(4) 0.8253(3)
H1A* H 1.06420 1.06050 0.82010
H2A* H 0.97440 1.11750 0.84900
C2A* C 1.0194(5) 1.1666(5) 0.7501(3)
H4A* H 0.98480 1.12050 0.72140
H5A* H 1.08050 1.18070 0.72790
H6A* H 0.98220 1.22510 0.75400
C3A* C 1.2344(4) 1.1847(4) 0.8499(3)
H7A* H 1.24970 1.11670 0.84330
H8A* H 1.23790 1.21550 0.80310
C4A* C 1.3106(4) 1.2291(5) 0.8980(4)
H9A* H 1.37360 1.21630 0.87840
H10A* H 1.30600 1.20150 0.94530
H11A* H 1.30060 1.29770 0.90080
C5A* C 1.0793(4) 1.3171(4) 0.8789(3)
H12A* H 1.12020 1.35310 0.91190
H13A* H 1.09190 1.34140 0.83080
C6A* C 0.9729(5) 1.3382(4) 0.8978(4)
H14A* H 0.96180 1.40680 0.89640
H15A* H 0.95910 1.31420 0.94520
H16A* H 0.93150 1.30680 0.86350
H3A* H 1.141(4) 1.198(4) 1.015(3)
P1C* P 1.19394(10) 0.88637(10) 1.11783(7)
C1C* C 1.1247(4) 0.9635(4) 1.1747(3)
H1C* H 1.06050 0.93580 1.17990
H2C* H 1.11750 1.02560 1.15100
C2C* C 1.1666(5) 0.9806(5) 1.2499(3)
H4C* H 1.12050 1.01520 1.27860
H5C* H 1.18070 0.91950 1.27210
H6C* H 1.22510 1.01780 1.24600
C3C* C 1.1847(4) 0.7656(4) 1.1501(3)
H7C* H 1.11670 0.75030 1.15670
H8C* H 1.21550 0.76210 1.19690
C4C* C 1.2291(4) 0.6894(5) 1.1020(4)
H9C* H 1.21630 0.62640 1.12160
H10C* H 1.20150 0.69400 1.05470
H11C* H 1.29770 0.69940 1.09920
C5C* C 1.3171(4) 0.9207(4) 1.1211(3)
H12C* H 1.35310 0.87980 1.08810
H13C* H 1.34140 0.90810 1.16920
C6C* C 1.3382(5) 1.0271(4) 1.1022(4)
H14C* H 1.40680 1.03820 1.10360
H15C* H 1.31420 1.04090 1.05480
H16C* H 1.30680 1.06850 1.13650
H3C* H 1.198(4) 0.859(4) 0.985(3)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
Cu 1.51
F 0.64
N 0.68
O 0.68
P 1.05
S 1.02
|
1100573.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 12:17:00 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176950 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100573.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100573
loop_
_publ_author_name
'Krieger, Matthias'
'Schlecht, Sabine'
'Harms, Klaus'
'Dehnicke, Kurt'
_publ_section_title
;
Synthese und Kristallstrukturen der Phosphanimin-Komplexe
[Cu(\m-HNPEt~3~)]~4~(O~3~S-CF~3~)~4~ und [Pt~2~Me~6~(\m-I)~2~(\m-HNPMe~3~)]
;
_journal_coden_ASTM ZAACAB
_journal_issue 10
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 1565
_journal_page_last 1567
_journal_paper_doi
10.1002/(sici)1521-3749(199810)624:10<1565::aid-zaac1565>3.0.co;2-i
_journal_volume 624
_journal_year 1998
_chemical_formula_sum 'C10 H30 Cl2 I2 N P Pt2'
_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 90.591(19)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.0744(19)
_cell_length_b 8.818(2)
_cell_length_c 23.882(6)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_original_formula_sum 'C10 H30 Cl2 I2 N1 P1 Pt2'
_cod_database_code 1100573
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
Pt1 Pt 0.23374(6) 0.67248(8) 0.31221(3)
Pt2 Pt 0.52149(6) 0.67700(8) 0.38039(3)
I1 I 0.28573(12) 0.53987(16) 0.41744(6)
I2 I 0.46546(18) 0.5384(2) 0.28182(8)
P1 P 0.3438(5) 1.0134(6) 0.3687(2)
N1 N 0.3815(14) 0.8532(16) 0.3409(6)
H1 H 0.42530 0.85510 0.31010
C1 C 0.0561(19) 0.767(3) 0.338(1)
H2 H -0.00340 0.77730 0.30610
H3 H 0.07280 0.86570 0.35430
H4 H 0.01570 0.70130 0.36570
C2 C 0.208(2) 0.773(3) 0.234(1)
H5 H 0.12460 0.82700 0.23280
H6 H 0.20840 0.69520 0.20520
H7 H 0.28050 0.84350 0.22740
C3 C 0.120(2) 0.503(3) 0.2833(10)
H8 H 0.16650 0.44860 0.25430
H9 H 0.03780 0.54440 0.26800
H10 H 0.09930 0.43430 0.31380
C4 C 0.561(2) 0.772(3) 0.4565(9)
H11 H 0.64710 0.73830 0.47000
H12 H 0.49320 0.74260 0.48280
H13 H 0.56160 0.88200 0.45290
C5 C 0.640(2) 0.504(3) 0.4062(11)
H14 H 0.72540 0.54310 0.41780
H15 H 0.65100 0.43230 0.37570
H16 H 0.59860 0.45230 0.43760
C6 C 0.687(2) 0.782(3) 0.3471(9)
H17 H 0.75710 0.78690 0.37540
H18 H 0.66420 0.88370 0.33510
H19 H 0.71840 0.72410 0.31520
C7 C 0.239(3) 1.123(3) 0.3230(11)
H20 H 0.27940 1.13020 0.28640
H21 H 0.22850 1.22450 0.33830
H22 H 0.15300 1.07500 0.31960
C8 C 0.256(2) 0.983(3) 0.4352(11)
H23 H 0.29700 0.89870 0.45520
H24 H 0.16390 0.95980 0.42740
H25 H 0.26240 1.07380 0.45790
C9 C 0.484(2) 1.132(3) 0.3805(10)
H26 H 0.53370 1.14150 0.34610
H27 H 0.54040 1.08750 0.40930
H28 H 0.45460 1.23130 0.39250
C10 C 0.936(3) 0.303(3) 0.4547(12)
H29 H 0.85660 0.35260 0.46990
H30 H 0.97720 0.37480 0.42870
Cl1 Cl 0.8875(9) 0.1447(11) 0.4181(4)
Cl2 Cl 1.0460(6) 0.2663(9) 0.5093(3)
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
Pt 1.45
|
1100574.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 13:30:16 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176961 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100574.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100574
loop_
_publ_author_name
'Mommertz, Andreas'
'Leo, Roland'
'Massa, Werner'
'Harms, Klaus'
'Dehnicke, Kurt'
_publ_section_title
;
Synthese eines Titana-Oxacyclohexanringes durch kontrollierte Ring\"offnung
von Tetrahydrofuran. Kristallstrukturen von
[Ti(CH~2~)~4~O{Me~2~Si(NBut)~2~}]~2~,
[TiCl{Me~2~Si(NBut)~2~}]~3~(\m~3~-O)(\m~3~-Cl) und
[Li~2~(THF)~3~{Me~2~Si(NBut)~2~}]
;
_journal_coden_ASTM ZAACAB
_journal_issue 10
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 1647
_journal_page_last 1652
_journal_paper_doi
10.1002/(sici)1521-3749(199810)624:10<1647::aid-zaac1647>3.0.co;2-4
_journal_volume 624
_journal_year 1998
_chemical_formula_sum 'C28 H64 N4 O2 Si2 Ti2'
_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 73.365(19)
_cell_angle_beta 73.53(2)
_cell_angle_gamma 76.594(17)
_cell_formula_units_Z 1
_cell_length_a 8.6362(15)
_cell_length_b 8.957(2)
_cell_length_c 13.116(2)
_cod_database_code 1100574
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
Ti1 Ti 0.03945(8) 0.45694(7) 0.12147(5)
Si1 Si -0.06356(13) 0.30945(12) 0.32654(8)
O1 O -0.0142(3) 0.3639(3) 0.0136(2)
N1 N 0.0994(4) 0.2612(4) 0.2214(2)
N2 N -0.1285(4) 0.4927(4) 0.2447(3)
C1 C 0.2358(5) 0.1278(5) 0.2277(3)
C2 C -0.2724(5) 0.6118(5) 0.2714(3)
C3 C 0.1721(7) -0.0260(6) 0.2946(5)
H1 H 0.120(6) -0.019(6) 0.373(5)
H2 H 0.262(7) -0.115(7) 0.298(5)
H3 H 0.091(6) -0.044(5) 0.265(4)
C4 C 0.3240(6) 0.1082(6) 0.1128(4)
H4 H 0.353(6) 0.188(6) 0.079(4)
H5 H 0.247(6) 0.084(6) 0.076(4)
H6 H 0.427(5) 0.020(5) 0.112(3)
C5 C 0.3587(7) 0.1561(7) 0.2817(5)
H7 H 0.398(6) 0.244(7) 0.238(5)
H8 H 0.458(7) 0.071(6) 0.278(4)
H9 H 0.305(8) 0.163(8) 0.357(6)
C6 C 0.0005(8) 0.3225(7) 0.4476(4)
H10 H 0.052(8) 0.230(9) 0.474(6)
H11 H -0.092(8) 0.353(8) 0.501(6)
H12 H 0.088(7) 0.393(7) 0.423(5)
C7 C -0.0642(5) 0.2115(5) 0.0449(4)
C8? C -0.191(2) 0.750(2) 0.2867(19)
H13? H -0.10250 0.77720 0.22350
H14? H -0.14800 0.71120 0.35210
H15? H -0.27360 0.84250 0.29370
C9? C -0.3444(18) 0.694(2) 0.1733(13)
H16? H -0.25810 0.72870 0.11080
H17? H -0.42540 0.78400 0.18930
H18? H -0.39590 0.62060 0.15690
C10? C -0.388(3) 0.565(3) 0.368(2)
H19? H -0.33510 0.52960 0.42910
H20? H -0.43430 0.47990 0.36290
H21? H -0.47390 0.65420 0.37970
C11 C -0.3132(15) 0.6167(15) 0.3920(8)
H22 H -0.32970 0.51270 0.43780
H23 H -0.41230 0.69200 0.40760
H24 H -0.22350 0.64850 0.40710
C12 C -0.2551(12) 0.7687(10) 0.2013(8)
H25 H -0.24780 0.76780 0.12630
H26 H -0.15650 0.79860 0.20560
H27 H -0.34940 0.84420 0.22540
C13 C -0.4221(11) 0.5578(13) 0.2545(11)
H28 H -0.44010 0.45730 0.30520
H29 H -0.39960 0.54670 0.18010
H30 H -0.51910 0.63630 0.26790
C14 C -0.2398(6) 0.2212(6) 0.0429(4)
C15 C -0.2199(7) 0.1756(7) 0.3762(4)
H31 H -0.302(10) 0.217(9) 0.416(7)
H32 H -0.171(7) 0.074(8) 0.396(5)
H33 H -0.255(8) 0.174(8) 0.307(6)
C16 C -0.2689(7) 0.2825(6) -0.0715(4)
H34 H -0.310(5) 0.285(5) 0.084(4)
H35 H -0.046(6) 0.154(6) 0.117(4)
H36 H -0.264(6) 0.120(7) 0.076(5)
C17 C 0.2510(6) 0.5448(6) 0.1202(4)
H37 H -0.383(6) 0.269(6) -0.069(4)
H38 H -0.187(6) 0.213(6) -0.118(4)
H39 H 0.259(7) 0.517(7) 0.189(6)
H40 H 0.340(8) 0.485(7) 0.083(5)
H41 H 0.008(6) 0.149(6) -0.008(5)
Ti1A* Ti -0.03945(8) 0.54306(7) -0.12147(5)
O1A* O 0.0142(3) 0.6361(3) -0.0136(2)
C16A* C 0.2689(7) 0.7175(6) 0.0715(4)
C14A* C 0.2398(6) 0.7788(6) -0.0429(4)
C7A* C 0.0642(5) 0.7885(5) -0.0449(4)
H35A* H 0.046(6) 0.846(6) -0.117(4)
H41A* H -0.008(6) 0.851(6) 0.008(5)
H34A* H 0.310(5) 0.715(5) -0.084(4)
H36A* H 0.264(6) 0.880(7) -0.076(5)
H37A* H 0.383(6) 0.731(6) 0.069(4)
H38A* H 0.187(6) 0.787(6) 0.118(4)
N1A* N -0.0994(4) 0.7388(4) -0.2214(2)
Si1A* Si 0.06356(13) 0.69055(12) -0.32654(8)
N2A* N 0.1285(4) 0.5073(4) -0.2447(3)
C17A* C -0.2510(6) 0.4552(6) -0.1202(4)
H39A* H -0.259(7) 0.483(7) -0.189(6)
H40A* H -0.340(8) 0.515(7) -0.083(5)
C2A* C 0.2724(5) 0.3882(5) -0.2714(3)
C11A* C 0.3132(15) 0.3833(15) -0.3920(8)
H22A* H 0.32970 0.48730 -0.43780
H23A* H 0.41230 0.30800 -0.40760
H24A* H 0.22350 0.35150 -0.40710
C12A* C 0.2551(12) 0.2313(10) -0.2013(8)
H25A* H 0.24780 0.23220 -0.12630
H26A* H 0.15650 0.20140 -0.20560
H27A* H 0.34940 0.15580 -0.22540
C13A* C 0.4221(11) 0.4422(13) -0.2545(11)
H28A* H 0.44010 0.54270 -0.30520
H29A* H 0.39960 0.45330 -0.18010
H30A* H 0.51910 0.36370 -0.26790
C6A* C -0.0005(8) 0.6775(7) -0.4476(4)
H10A* H -0.052(8) 0.770(9) -0.474(6)
H11A* H 0.092(8) 0.647(8) -0.501(6)
H12A* H -0.088(7) 0.607(7) -0.423(5)
C15A* C 0.2199(7) 0.8244(7) -0.3762(4)
H31A* H 0.302(10) 0.783(9) -0.416(7)
H32A* H 0.171(7) 0.926(8) -0.396(5)
H33A* H 0.255(8) 0.826(8) -0.307(6)
C1A* C -0.2358(5) 0.8722(5) -0.2277(3)
C3A* C -0.1721(7) 1.0260(6) -0.2946(5)
H1A* H -0.120(6) 1.019(6) -0.373(5)
H2A* H -0.262(7) 1.115(7) -0.298(5)
H3A* H -0.091(6) 1.044(5) -0.265(4)
C4A* C -0.3240(6) 0.8918(6) -0.1128(4)
H4A* H -0.353(6) 0.812(6) -0.079(4)
H5A* H -0.247(6) 0.916(6) -0.076(4)
H6A* H -0.427(5) 0.980(5) -0.112(3)
C5A* C -0.3587(7) 0.8439(7) -0.2817(5)
H7A* H -0.398(6) 0.756(7) -0.238(5)
H8A* H -0.458(7) 0.929(6) -0.278(4)
H9A* H -0.305(8) 0.837(8) -0.357(6)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
Si 1.05
Ti 1.18
|
1100575.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 13:30:16 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176961 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100575.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100575
loop_
_publ_author_name
'Mommertz, Andreas'
'Leo, Roland'
'Massa, Werner'
'Harms, Klaus'
'Dehnicke, Kurt'
_publ_section_title
;
Synthese eines Titana-Oxacyclohexanringes durch kontrollierte Ring\"offnung
von Tetrahydrofuran. Kristallstrukturen von
[Ti(CH~2~)~4~O{Me~2~Si(NBut)~2~}]~2~,
[TiCl{Me~2~Si(NBut)~2~}]~3~(\m~3~-O)(\m~3~-Cl) und
[Li~2~(THF)~3~{Me~2~Si(NBut)~2~}]
;
_journal_coden_ASTM ZAACAB
_journal_issue 10
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 1647
_journal_page_last 1652
_journal_paper_doi
10.1002/(sici)1521-3749(199810)624:10<1647::aid-zaac1647>3.0.co;2-4
_journal_volume 624
_journal_year 1998
_chemical_formula_sum 'C30 H72 Cl4 N6 O Si3 Ti3'
_space_group_IT_number 8
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall 'I -2y'
_symmetry_space_group_name_H-M 'I 1 m 1'
_cell_angle_alpha 90
_cell_angle_beta 93.630(6)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 10.8627(15)
_cell_length_b 18.8232(19)
_cell_length_c 11.5770(9)
_cod_original_sg_symbol_H-M 'I m'
_cod_original_formula_sum 'C30 H72 Cl4 N6 O1 Si3 Ti3'
_cod_database_code 1100575
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,z
3 1/2+x,1/2+y,1/2+z
4 1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ti1 Ti 0.1276(2) 0.00000 0.8705(2)
Ti2 Ti 0.15676(14) 0.08594(8) 0.63119(15)
Cl1 Cl 0.1321(2) 0.12899(12) 0.8315(2)
Cl2 Cl -0.0382(3) 0.00000 0.6843(3)
Cl3 Cl 0.1661(3) 0.00000 0.4713(3)
Si1 Si 0.1062(4) 0.00000 1.0945(4)
Si2 Si 0.1749(3) 0.21194(15) 0.5385(3)
O1 O 0.2115(8) 0.00000 0.7207(8)
N1 N 0.0015(11) 0.00000 0.9769(10)
N2 N 0.2287(11) 0.00000 1.0019(11)
N3 N 0.0502(7) 0.1547(4) 0.5570(7)
N4 N 0.2814(8) 0.1463(4) 0.5920(8)
C1 C -0.1370(13) 0.00000 0.9795(14)
C2 C -0.1886(11) 0.0676(6) 0.9226(12)
H1 H -0.16060 0.07130 0.84400
H2 H -0.15940 0.10890 0.96800
H3 H -0.27890 0.06610 0.91930
C3 C -0.1766(18) 0.00000 1.1073(15)
H4 H -0.26430 -0.01210 1.10800
H5 H -0.16260 0.04720 1.14120
H6 H -0.12770 -0.03520 1.15260
C4 C 0.1044(13) -0.0824(7) 1.1818(11)
H7 H 0.02930 -0.08370 1.22430
H8 H 0.17680 -0.08330 1.23670
H9 H 0.10610 -0.12370 1.13050
C5 C -0.0831(9) 0.1722(6) 0.5279(10)
C6 C -0.0969(13) 0.2387(7) 0.4534(13)
H10 H -0.06880 0.22870 0.37630
H11 H -0.04720 0.27710 0.48940
H12 H -0.18380 0.25300 0.44650
C7 C -0.1419(11) 0.1114(7) 0.4608(12)
H13 H -0.14070 0.06890 0.50980
H14 H -0.09590 0.10210 0.39230
H15 H -0.22740 0.12360 0.43670
C8 C -0.1428(12) 0.1845(9) 0.6422(12)
H16 H -0.13800 0.14080 0.68830
H17 H -0.22950 0.19780 0.62650
H18 H -0.09920 0.22280 0.68520
C9 C 0.4177(10) 0.1495(6) 0.5852(12)
C10 C 0.4718(12) 0.1078(7) 0.6888(16)
H19 H 0.44300 0.05850 0.68350
H20 H 0.44520 0.12930 0.76020
H21 H 0.56200 0.10880 0.68950
C11 C 0.4515(13) 0.1161(8) 0.4727(16)
H22 H 0.44550 0.06430 0.47840
H23 H 0.53610 0.12940 0.45720
H24 H 0.39470 0.13310 0.40940
C12 C 0.4667(12) 0.2258(6) 0.5953(13)
H25 H 0.43130 0.25410 0.53030
H26 H 0.55680 0.22540 0.59360
H27 H 0.44330 0.24670 0.66830
C13 C 0.1977(12) 0.2387(7) 0.3867(10)
H28 H 0.14730 0.28060 0.36690
H29 H 0.17280 0.19960 0.33440
H30 H 0.28480 0.24990 0.37880
C14 C 0.1761(12) 0.2914(6) 0.6348(12)
H31 H 0.11320 0.32520 0.60520
H32 H 0.25750 0.31400 0.63660
H33 H 0.15830 0.27670 0.71320
C15 C 0.3636(16) 0.00000 1.0420(17)
C16 C 0.433(2) 0.0417(13) 0.945(2)
H34 H 0.42310 0.01590 0.87360
H35 H 0.39540 0.08770 0.93550
H36 H 0.51880 0.04700 0.96740
C17 C 0.389(3) 0.0447(15) 1.157(3)
H37 H 0.35040 0.02000 1.21720
H38 H 0.47560 0.05010 1.17770
H39 H 0.35220 0.09080 1.14580
C18 C 0.409(3) -0.0735(14) 1.052(3)
H40? H 0.39610 -0.09730 0.97940
H41 H 0.49570 -0.07320 1.07530
H42? H 0.36530 -0.09800 1.10980
Cl1A Cl 0.1321(2) -0.12899(12) 0.8315(2)
Ti2A Ti 0.15676(14) -0.08594(8) 0.63119(15)
C16A C 0.433(2) -0.0417(13) 0.945(2)
C17A C 0.389(3) -0.0447(15) 1.157(3)
H34A H 0.42310 -0.01590 0.87360
C18A C 0.409(3) 0.0735(14) 1.052(3)
H37A H 0.35040 -0.02000 1.21720
H38A H 0.47560 -0.05010 1.17770
H39A H 0.35220 -0.09080 1.14580
H41A H 0.49570 0.07320 1.07530
H35A H 0.39540 -0.08770 0.93550
H36A H 0.51880 -0.04700 0.96740
C4A C 0.1044(13) 0.0824(7) 1.1818(11)
H7A H 0.02930 0.08370 1.22430
H8A H 0.17680 0.08330 1.23670
H9A H 0.10610 0.12370 1.13050
C2A C -0.1886(11) -0.0676(6) 0.9226(12)
H1A H -0.16060 -0.07130 0.84400
H2A H -0.15940 -0.10890 0.96800
H3A H -0.27890 -0.06610 0.91930
H4A H -0.26430 0.01210 1.10800
H6A H -0.12770 0.03520 1.15260
H5A H -0.16260 -0.04720 1.14120
N3A N 0.0502(7) -0.1547(4) 0.5570(7)
Si2A Si 0.1749(3) -0.21194(15) 0.5385(3)
N4A N 0.2814(8) -0.1463(4) 0.5920(8)
C9A C 0.4177(10) -0.1495(6) 0.5852(12)
C10A C 0.4718(12) -0.1078(7) 0.6888(16)
H19A H 0.44300 -0.05850 0.68350
H20A H 0.44520 -0.12930 0.76020
H21A H 0.56200 -0.10880 0.68950
C11A C 0.4515(13) -0.1161(8) 0.4727(16)
H22A H 0.44550 -0.06430 0.47840
H23A H 0.53610 -0.12940 0.45720
H24A H 0.39470 -0.13310 0.40940
C12A C 0.4667(12) -0.2258(6) 0.5953(13)
H25A H 0.43130 -0.25410 0.53030
H26A H 0.55680 -0.22540 0.59360
H27A H 0.44330 -0.24670 0.66830
C13A C 0.1977(12) -0.2387(7) 0.3867(10)
H28A H 0.14730 -0.28060 0.36690
H29A H 0.17280 -0.19960 0.33440
H30A H 0.28480 -0.24990 0.37880
C14A C 0.1761(12) -0.2914(6) 0.6348(12)
H31A H 0.11320 -0.32520 0.60520
H32A H 0.25750 -0.31400 0.63660
H33A H 0.15830 -0.27670 0.71320
C5A C -0.0831(9) -0.1722(6) 0.5279(10)
C6A C -0.0969(13) -0.2387(7) 0.4534(13)
H10A H -0.06880 -0.22870 0.37630
H11A H -0.04720 -0.27710 0.48940
H12A H -0.18380 -0.25300 0.44650
C7A C -0.1419(11) -0.1114(7) 0.4608(12)
H13A H -0.14070 -0.06890 0.50980
H14A H -0.09590 -0.10210 0.39230
H15A H -0.22740 -0.12360 0.43670
C8A C -0.1428(12) -0.1845(9) 0.6422(12)
H16A H -0.13800 -0.14080 0.68830
H17A H -0.22950 -0.19780 0.62650
H18A H -0.09920 -0.22280 0.68520
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
Si 0.83
Ti 1.33
|
1100576.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 13:30:16 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176961 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100576.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100576
loop_
_publ_author_name
'Mommertz, Andreas'
'Leo, Roland'
'Massa, Werner'
'Harms, Klaus'
'Dehnicke, Kurt'
_publ_section_title
;
Synthese eines Titana-Oxacyclohexanringes durch kontrollierte Ring\"offnung
von Tetrahydrofuran. Kristallstrukturen von
[Ti(CH~2~)~4~O{Me~2~Si(NBut)~2~}]~2~,
[TiCl{Me~2~Si(NBut)~2~}]~3~(\m~3~-O)(\m~3~-Cl) und
[Li~2~(THF)~3~{Me~2~Si(NBut)~2~}]
;
_journal_coden_ASTM ZAACAB
_journal_issue 10
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 1647
_journal_page_last 1652
_journal_paper_doi
10.1002/(sici)1521-3749(199810)624:10<1647::aid-zaac1647>3.0.co;2-4
_journal_volume 624
_journal_year 1998
_chemical_formula_sum 'C22 H48 Li2 N2 O3 Si'
_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 95.697(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 11.5090(8)
_cell_length_b 15.5891(13)
_cell_length_c 16.4206(4)
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_original_formula_sum 'C22 H48 Li2 N2 O3 Si1'
_cod_database_code 1100576
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 x,-y,1/2+z
4 1/2+x,1/2-y,1/2+z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 -x,y,-1/2-z
8 -1/2-x,-1/2+y,-1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si1 Si 0.00000 0.24202(6) 0.75000
N1 N 0.0540(2) 0.16919(13) 0.68728(11)
Li1 Li -0.0875(4) 0.0961(4) 0.7103(3)
O1 O 0.00000 -0.02203(19) 0.75000
O2 O -0.2299(3) 0.0660(2) 0.6458(2)
C1 C -0.1125(7) 0.3186(4) 0.6972(4)
H1 H -0.055(5) 0.347(3) 0.670(3)
H2 H -0.129(7) 0.363(5) 0.751(5)
H3 H -0.165(7) 0.290(5) 0.659(5)
C2 C 0.1146(3) 0.1835(2) 0.61506(18)
C3 C 0.0145(7) -0.1625(3) 0.7084(4)
H4 H -0.05100 -0.18340 0.67210
H5 H 0.08100 -0.19960 0.70310
C4 C 0.0425(5) -0.0746(3) 0.6868(3)
H6 H 0.12610 -0.06750 0.68590
H7 H 0.00410 -0.05960 0.63350
C5? C -0.2468(15) 0.0170(14) 0.5829(12)
H8? H -0.24070 -0.04250 0.60000
H9? H -0.18720 0.02780 0.54630
C6? C -0.3362(15) 0.102(2) 0.667(2)
H10? H -0.36360 0.07010 0.71210
H11? H -0.32440 0.16100 0.68350
C7? C -0.411(2) 0.097(2) 0.605(3)
H12? H -0.42340 0.15370 0.58080
H13? H -0.48460 0.07640 0.62100
C8? C -0.3604(18) 0.032(2) 0.5404(12)
H14? H -0.40630 -0.01970 0.53360
H15? H -0.35550 0.05920 0.48750
C9 C -0.2678(15) 0.1060(11) 0.5647(7)
H16 H -0.24520 0.16590 0.56360
H17 H -0.23490 0.07590 0.52060
C10 C -0.373(4) 0.098(3) 0.559(2)
H18 H -0.39900 0.07770 0.50490
H19 H -0.40690 0.15490 0.56460
C11 C -0.4233(14) 0.0412(13) 0.6188(15)
H20 H -0.47650 0.07090 0.65130
H21 H -0.46110 -0.00880 0.59300
C12 C -0.3149(15) 0.0210(13) 0.6644(10)
H22 H -0.32320 0.02870 0.72220
H23 H -0.29730 -0.03900 0.65590
C13? C 0.0446(16) 0.1595(12) 0.5418(6)
H24? H -0.03220 0.14410 0.55480
H25? H 0.07980 0.11140 0.51720
H26? H 0.03930 0.20690 0.50440
C14? C 0.1436(18) 0.2808(8) 0.6041(8)
H27? H 0.18760 0.30170 0.65280
H28? H 0.07230 0.31280 0.59440
H29? H 0.18860 0.28750 0.55830
C15? C 0.2318(12) 0.1354(11) 0.6252(9)
H30? H 0.26870 0.14430 0.67960
H31? H 0.28150 0.15680 0.58620
H32? H 0.21840 0.07520 0.61620
C16 C 0.0338(19) 0.2265(19) 0.5473(8)
H33 H 0.04170 0.28770 0.55180
H34 H -0.04560 0.21060 0.55270
H35 H 0.05480 0.20830 0.49480
C17 C 0.2292(16) 0.2323(17) 0.6356(10)
H36 H 0.21350 0.28570 0.66160
H37 H 0.26460 0.24350 0.58610
H38 H 0.28120 0.19840 0.67190
C18 C 0.1381(19) 0.1001(8) 0.5749(9)
H39 H 0.17990 0.06270 0.61400
H40 H 0.18420 0.11020 0.53020
H41 H 0.06550 0.07380 0.55460
N1F* N -0.0540(2) 0.16919(13) 0.81272(11)
C1F* C 0.1125(7) 0.3186(4) 0.8028(4)
H1F* H 0.055(5) 0.347(3) 0.830(3)
H2F* H 0.129(7) 0.363(5) 0.749(5)
H3F* H 0.165(7) 0.290(5) 0.841(5)
Li1F* Li 0.0875(4) 0.0961(4) 0.7897(3)
O2F* O 0.2299(3) 0.0660(2) 0.8542(2)
C9F* C 0.2678(15) 0.1060(11) 0.9353(7)
H16F* H 0.24520 0.16590 0.93640
H17F* H 0.23490 0.07590 0.97940
C10F* C 0.373(4) 0.098(3) 0.941(2)
H18F* H 0.39900 0.07770 0.99510
H19F* H 0.40690 0.15490 0.93540
C11F* C 0.4233(14) 0.0412(13) 0.8812(15)
H20F* H 0.47650 0.07090 0.84870
H21F* H 0.46110 -0.00880 0.90700
C12F* C 0.3149(15) 0.0210(13) 0.8356(10)
H22F* H 0.32320 0.02870 0.77780
H23F* H 0.29730 -0.03900 0.84410
C3F* C -0.0145(7) -0.1625(3) 0.7916(4)
H4F* H 0.05100 -0.18340 0.82790
H5F* H -0.08100 -0.19960 0.79690
C4F* C -0.0425(5) -0.0746(3) 0.8132(3)
H6F* H -0.12610 -0.06750 0.81410
H7F* H -0.00410 -0.05960 0.86650
C2F* C -0.1146(3) 0.1835(2) 0.88494(18)
C16F* C -0.0338(19) 0.2265(19) 0.9527(8)
H33F* H -0.04170 0.28770 0.94820
H34F* H 0.04560 0.21060 0.94730
H35F* H -0.05480 0.20830 1.00520
C17F* C -0.2292(16) 0.2323(17) 0.8644(10)
H36F* H -0.21350 0.28570 0.83840
H37F* H -0.26460 0.24350 0.91390
H38F* H -0.28120 0.19840 0.82810
C18F* C -0.1381(19) 0.1001(8) 0.9251(9)
H39F* H -0.17990 0.06270 0.88600
H40F* H -0.18420 0.11020 0.96980
H41F* H -0.06550 0.07380 0.94540
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.10
N 0.68
O 0.68
Si 1.04
|
1100577.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-16 10:29:24 +0200 (Wed, 16 Mar 2016) $
#$Revision: 178218 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100577.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100577
loop_
_publ_author_name
'Karl, M.'
'Seybert, G.'
'Massa, W.'
'Harms, K.'
'Agarwal, S.'
'Maleika, R.'
'Stelter, W.'
'Greiner, A.'
'Neum\"uller, W.'
'Heitz, B.'
'Dehnicke, K.'
_publ_section_title
;
Amidometallate von Seltenerdelementen. Synthese und Kristallstrukturen
von [Na(12-Krone-4)~2~][M{N(SiMe~3~)~2~}~3~(OSiMe~3~)] (M = Sm, Yb),
[Na(THF)~3~Sm{N(SiMe~3~)~2~}~3~(C\\tb C-Ph)],
[Na(THF)~6~][Lu~2~(\m-NH~2~)(\m-NSiMe~3~){N(SiMe~3~)~2~}~4~] sowie
von [NaN(SiMe~3~)~2~(THF)]~2~. Anwendungen der Seltenerdkomplexe als
Polymerisationskatalysatoren
;
_journal_coden_ASTM ZAACAB
_journal_issue 8
_journal_name_full
;
Zeitschrift f\"ur anorganische und allgemeine Chemie
;
_journal_page_first 1301
_journal_page_last 1309
_journal_paper_doi
10.1002/(sici)1521-3749(199908)625:8<1301::aid-zaac1301>3.0.co;2-0
_journal_volume 625
_journal_year 1999
_chemical_formula_sum 'C37 H95 N3 Na O9 Si7 Sm'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-I 2ya'
_symmetry_space_group_name_H-M 'I 1 2/a 1'
_cell_angle_alpha 90
_cell_angle_beta 94.925(15)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 22.753(2)
_cell_length_b 22.2736(14)
_cell_length_c 23.844(2)
_cod_original_sg_symbol_H-M 'I 2/a'
_cod_original_formula_sum 'C37 H95 N3 Na1 O9 Si7 Sm1'
_cod_database_code 1100577
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,-y,z
4 x,1/2-y,1/2+z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-1/2-z
7 -1/2-x,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
Sm1 Sm 0.24577(2) 0.50600(2) 0.27640(2)
Si1 Si 0.36849(13) 0.58871(14) 0.23473(14)
Si2 Si 0.26478(14) 0.57938(15) 0.15129(13)
Si3 Si 0.32759(14) 0.37821(13) 0.29720(12)
Si4 Si 0.32782(15) 0.44978(16) 0.40173(12)
Si5 Si 0.17839(12) 0.63217(13) 0.34079(12)
Si6 Si 0.12197(10) 0.51283(13) 0.34744(10)
Si7 Si 0.15052(15) 0.41058(16) 0.17459(14)
O1 O 0.1896(4) 0.4557(4) 0.2152(3)
N1 N 0.2983(3) 0.5657(3) 0.2156(3)
N2 N 0.3078(3) 0.4397(3) 0.3323(3)
N3 N 0.1778(3) 0.5571(3) 0.3288(3)
C1 C 0.3928(6) 0.5675(6) 0.3080(5)
H1 H 0.36420 0.58170 0.33280
H2 H 0.43090 0.58560 0.31880
H3 H 0.39610 0.52420 0.31070
C2 C 0.3820(6) 0.6712(5) 0.2312(6)
H4 H 0.35230 0.69240 0.25030
H5 H 0.37980 0.68380 0.19210
H6 H 0.42080 0.68040 0.24920
C3 C 0.4236(5) 0.5542(6) 0.1908(6)
H7 H 0.42820 0.51200 0.20020
H8 H 0.46120 0.57450 0.19800
H9 H 0.40990 0.55820 0.15130
C4 C 0.2870(5) 0.6511(5) 0.1179(5)
H10 H 0.27040 0.65230 0.07900
H11 H 0.32970 0.65310 0.11910
H12 H 0.27240 0.68490 0.13820
C5 C 0.2778(7) 0.5208(6) 0.0995(4)
H13 H 0.26380 0.53460 0.06210
H14 H 0.25680 0.48460 0.10840
H15 H 0.31970 0.51230 0.10070
C6 C 0.1842(5) 0.5871(8) 0.1560(7)
H16 H 0.16420 0.58820 0.11840
H17 H 0.17620 0.62400 0.17560
H18 H 0.16990 0.55320 0.17640
C7 C 0.4002(6) 0.3470(6) 0.3197(5)
H19 H 0.40680 0.31110 0.29800
H20 H 0.40190 0.33680 0.35930
H21 H 0.43050 0.37640 0.31360
C8 C 0.2743(7) 0.3149(5) 0.3033(7)
H22 H 0.29150 0.27790 0.29080
H23 H 0.23810 0.32330 0.28000
H24 H 0.26550 0.31070 0.34220
C9 C 0.3275(5) 0.3948(5) 0.2198(4)
H25 H 0.33320 0.35770 0.19950
H26 H 0.35920 0.42240 0.21370
H27 H 0.29010 0.41260 0.20630
C10 C 0.3077(7) 0.3852(7) 0.4444(5)
H28 H 0.26650 0.37540 0.43540
H29 H 0.31430 0.39520 0.48410
H30 H 0.33190 0.35090 0.43630
C11 C 0.4088(5) 0.4625(6) 0.4210(5)
H31 H 0.42830 0.42420 0.42800
H32 H 0.41390 0.48710 0.45470
H33 H 0.42590 0.48280 0.39030
C12 C 0.2920(5) 0.5170(6) 0.4299(4)
H34 H 0.24970 0.51100 0.42780
H35 H 0.30080 0.55200 0.40790
H36 H 0.30690 0.52330 0.46890
C13 C 0.1071(5) 0.6694(5) 0.3177(5)
H37 H 0.10310 0.67280 0.27700
H38 H 0.10620 0.70920 0.33420
H39 H 0.07470 0.64580 0.32990
C14 C 0.1938(5) 0.6543(5) 0.4162(5)
H40 H 0.16740 0.63280 0.43900
H41 H 0.18780 0.69710 0.42010
H42 H 0.23440 0.64440 0.42880
C15 C 0.2362(5) 0.6709(5) 0.3041(6)
H43 H 0.22750 0.66690 0.26370
H44 H 0.27430 0.65300 0.31520
H45 H 0.23700 0.71310 0.31420
C16 C 0.0919(5) 0.5334(5) 0.4156(4)
H46 H 0.06300 0.50380 0.42470
H47 H 0.07340 0.57260 0.41210
H48 H 0.12380 0.53450 0.44530
C17 C 0.1472(5) 0.4339(4) 0.3574(4)
H49 H 0.11440 0.40910 0.36690
H50 H 0.17850 0.43200 0.38760
H51 H 0.16180 0.41930 0.32290
C18 C 0.0575(4) 0.5119(6) 0.2937(4)
H52 H 0.02920 0.48210 0.30400
H53 H 0.07070 0.50200 0.25720
H54 H 0.03900 0.55120 0.29190
C19 C 0.1932(6) 0.3649(6) 0.1267(6)
H55 H 0.22660 0.34660 0.14820
H56 H 0.20710 0.39060 0.09780
H57 H 0.16800 0.33380 0.10920
C20 C 0.1115(7) 0.3561(6) 0.2150(6)
H58 H 0.13990 0.33010 0.23570
H59 H 0.08540 0.33230 0.18960
H60 H 0.08850 0.37720 0.24120
C21 C 0.0923(7) 0.4505(6) 0.1283(6)
H61 H 0.06870 0.47510 0.15130
H62 H 0.06720 0.42120 0.10790
H63 H 0.11090 0.47570 0.10180
Na1 Na 0.00736(16) 0.21353(17) 0.44850(15)
O2 O -0.0046(4) 0.2045(6) 0.3470(3)
O3 O 0.0198(5) 0.1106(4) 0.4196(5)
O4 O 0.1071(5) 0.1762(8) 0.4771(4)
O5 O 0.0828(6) 0.2706(4) 0.4048(6)
O6 O -0.0511(5) 0.3083(4) 0.4355(4)
O7 O -0.1003(3) 0.1956(4) 0.4370(4)
O8 O -0.0320(5) 0.1589(5) 0.5303(4)
O9 O 0.0220(4) 0.2718(5) 0.5380(5)
C22 C -0.0064(12) 0.1466(8) 0.3302(9)
H64 H -0.04750 0.13810 0.31710
H65 H 0.01620 0.14440 0.29710
C23 C 0.0119(10) 0.1010(7) 0.3636(7)
H66 H 0.04940 0.08670 0.35120
H67 H -0.01670 0.06830 0.35710
C24 C 0.0705(8) 0.0866(8) 0.4458(11)
H68 H 0.08400 0.05640 0.41990
H69 H 0.05850 0.06460 0.47850
C25 C 0.1199(10) 0.1189(9) 0.4648(9)
H70 H 0.13890 0.09950 0.49860
H71 H 0.14810 0.11860 0.43590
C26 C 0.1480(9) 0.2166(14) 0.4616(10)
H72 H 0.18370 0.19350 0.45630
H73 H 0.15740 0.24250 0.49430
C27 C 0.1393(8) 0.2541(9) 0.4157(12)
H74 H 0.16360 0.29010 0.42250
H75 H 0.15250 0.23370 0.38260
C28 C 0.0682(14) 0.2728(10) 0.3488(8)
H76 H 0.10600 0.27220 0.33180
H77 H 0.05200 0.31310 0.34180
C29 C 0.0323(8) 0.2357(11) 0.3162(7)
H78 H 0.00900 0.25960 0.28770
H79 H 0.05640 0.20750 0.29650
C30 C -0.1098(7) 0.3045(8) 0.4372(7)
H80 H -0.12950 0.33800 0.41670
H81 H -0.12020 0.30540 0.47630
C31 C -0.1266(6) 0.2492(7) 0.4115(6)
H82 H -0.11700 0.25070 0.37220
H83 H -0.16960 0.24550 0.41100
C32 C -0.1285(6) 0.1751(8) 0.4808(6)
H84 H -0.16470 0.15360 0.46790
H85 H -0.13800 0.20790 0.50590
C33 C -0.0865(5) 0.1364(7) 0.5072(7)
H86 H -0.07810 0.10560 0.47960
H87 H -0.10500 0.11600 0.53750
C34 C -0.0355(7) 0.1895(6) 0.5789(5)
H88 H -0.03300 0.16270 0.61160
H89 H -0.07190 0.21310 0.57820
C35 C 0.0149(7) 0.2269(8) 0.5788(6)
H90 H 0.01890 0.24710 0.61540
H91 H 0.04890 0.20000 0.57800
C36 C -0.0116(6) 0.3220(6) 0.5327(8)
H92 H 0.00680 0.35220 0.55840
H93 H -0.05000 0.31240 0.54600
C37 C -0.0224(9) 0.3502(6) 0.4770(6)
H94 H 0.01520 0.36370 0.46410
H95 H -0.04760 0.38560 0.48000
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
Na 1.45
O 0.68
Si 1.20
Sm 1.80
|
1100578.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-16 10:29:24 +0200 (Wed, 16 Mar 2016) $
#$Revision: 178218 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100578.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100578
loop_
_publ_author_name
'Karl, M.'
'Seybert, G.'
'Massa, W.'
'Harms, K.'
'Agarwal, S.'
'Maleika, R.'
'Stelter, W.'
'Greiner, A.'
'Neum\"uller, W.'
'Heitz, B.'
'Dehnicke, K.'
_publ_section_title
;
Amidometallate von Seltenerdelementen. Synthese und Kristallstrukturen
von [Na(12-Krone-4)~2~][M{N(SiMe~3~)~2~}~3~(OSiMe~3~)] (M = Sm, Yb),
[Na(THF)~3~Sm{N(SiMe~3~)~2~}~3~(C\\tb C-Ph)],
[Na(THF)~6~][Lu~2~(\m-NH~2~)(\m-NSiMe~3~){N(SiMe~3~)~2~}~4~] sowie
von [NaN(SiMe~3~)~2~(THF)]~2~. Anwendungen der Seltenerdkomplexe als
Polymerisationskatalysatoren
;
_journal_coden_ASTM ZAACAB
_journal_issue 8
_journal_name_full
;
Zeitschrift f\"ur anorganische und allgemeine Chemie
;
_journal_page_first 1301
_journal_page_last 1309
_journal_paper_doi
10.1002/(sici)1521-3749(199908)625:8<1301::aid-zaac1301>3.0.co;2-0
_journal_volume 625
_journal_year 1999
_chemical_formula_sum 'C37 H95 N3 Na O9 Si7 Yb'
_space_group_IT_number 15
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-I 2ya'
_symmetry_space_group_name_H-M 'I 1 2/a 1'
_cell_angle_alpha 90
_cell_angle_beta 95.441(8)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 22.4160(16)
_cell_length_b 22.2972(15)
_cell_length_c 23.7339(13)
_cod_original_sg_symbol_H-M 'I 2/a'
_cod_original_formula_sum 'C37 H95 N3 Na1 O9 Si7 Yb1'
_cod_database_code 1100578
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,-y,z
4 x,1/2-y,1/2+z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-1/2-z
7 -1/2-x,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
Yb1 Yb 0.24897(1) 0.50652(1) 0.27828(1)
O1 O 0.19561(17) 0.45200(13) 0.22277(17)
N1 N 0.2999(2) 0.56493(15) 0.2219(2)
N2 N 0.3088(2) 0.44472(16) 0.3324(2)
N3 N 0.18373(18) 0.55700(16) 0.32725(19)
Si1 Si 0.37299(8) 0.58662(6) 0.23785(8)
C1 C 0.3869(3) 0.6693(2) 0.2364(4)
H1 H 0.42960 0.67700 0.24310
H2 H 0.36630 0.68870 0.26560
H3 H 0.37200 0.68520 0.19970
C2 C 0.4013(3) 0.5638(3) 0.3111(3)
H4 H 0.44040 0.58140 0.32090
H5 H 0.40440 0.52040 0.31300
H6 H 0.37370 0.57760 0.33740
C3 C 0.4253(3) 0.5535(3) 0.1892(3)
H7 H 0.46530 0.56930 0.19870
H8 H 0.41180 0.56370 0.15040
H9 H 0.42600 0.51020 0.19340
Si2 Si 0.26335(8) 0.58154(6) 0.15759(7)
C4 C 0.2895(3) 0.6501(2) 0.1220(3)
H10 H 0.26810 0.65370 0.08470
H11 H 0.33210 0.64690 0.11850
H12 H 0.28180 0.68520 0.14430
C5 C 0.1818(3) 0.5954(3) 0.1648(3)
H13 H 0.15930 0.59240 0.12790
H14 H 0.17680 0.63520 0.18010
H15 H 0.16720 0.56580 0.19010
C6 C 0.2700(3) 0.5209(3) 0.1036(3)
H16 H 0.24970 0.53330 0.06760
H17 H 0.25190 0.48430 0.11610
H18 H 0.31200 0.51370 0.09920
Si3 Si 0.32897(9) 0.38172(7) 0.29668(9)
C7 C 0.4039(4) 0.3484(3) 0.3232(4)
H19 H 0.41360 0.31610 0.29830
H20 H 0.40190 0.33290 0.36120
H21 H 0.43450 0.37920 0.32370
C8 C 0.2732(4) 0.3199(2) 0.2989(4)
H22 H 0.28790 0.28440 0.28100
H23 H 0.23540 0.33220 0.27890
H24 H 0.26720 0.31080 0.33790
C9 C 0.3369(3) 0.3998(3) 0.2210(3)
H25 H 0.34360 0.36320 0.20050
H26 H 0.37050 0.42670 0.21870
H27 H 0.30050 0.41900 0.20440
Si4 Si 0.32849(9) 0.45103(8) 0.40324(9)
C10 C 0.3060(4) 0.3837(3) 0.4435(3)
H28 H 0.31930 0.38870 0.48340
H29 H 0.32430 0.34810 0.42920
H30 H 0.26270 0.37950 0.43890
C11 C 0.4115(3) 0.4615(3) 0.4245(3)
H31 H 0.42010 0.45250 0.46440
H32 H 0.42270 0.50260 0.41740
H33 H 0.43420 0.43460 0.40250
C12 C 0.2944(3) 0.5184(3) 0.4329(3)
H34 H 0.30860 0.52240 0.47260
H35 H 0.25110 0.51440 0.42910
H36 H 0.30560 0.55380 0.41250
Si5 Si 0.18438(8) 0.63217(6) 0.34036(9)
C13 C 0.1115(3) 0.6692(2) 0.3131(4)
H37 H 0.11360 0.71170 0.32170
H38 H 0.07880 0.65130 0.33110
H39 H 0.10480 0.66370 0.27240
C14 C 0.1963(4) 0.6534(3) 0.4173(3)
H40 H 0.19660 0.69670 0.42080
H41 H 0.23430 0.63730 0.43360
H42 H 0.16410 0.63700 0.43710
C15 C 0.2464(3) 0.6722(2) 0.3073(4)
H43 H 0.24460 0.71470 0.31550
H44 H 0.24170 0.66610 0.26670
H45 H 0.28480 0.65630 0.32270
Si6 Si 0.12458(7) 0.51425(6) 0.34429(7)
C16 C 0.1476(3) 0.4347(2) 0.3587(3)
H46 H 0.11220 0.41000 0.36030
H47 H 0.17200 0.43250 0.39470
H48 H 0.17050 0.42040 0.32880
C17 C 0.0612(3) 0.5151(3) 0.2864(3)
H49 H 0.02610 0.49670 0.30000
H50 H 0.07280 0.49280 0.25400
H51 H 0.05210 0.55620 0.27530
C18 C 0.0914(3) 0.5379(3) 0.4100(3)
H52 H 0.06080 0.50940 0.41850
H53 H 0.07360 0.57740 0.40440
H54 H 0.12250 0.53930 0.44130
Si7 Si 0.15425(9) 0.40977(6) 0.18084(8)
C19 C 0.1029(4) 0.4536(3) 0.1300(3)
H55 H 0.12620 0.47960 0.10780
H56 H 0.07630 0.47770 0.15080
H57 H 0.07940 0.42630 0.10510
C20 C 0.1985(3) 0.3596(3) 0.1376(3)
H58 H 0.22210 0.38380 0.11390
H59 H 0.17150 0.33420 0.11390
H60 H 0.22500 0.33480 0.16250
C21 C 0.1050(3) 0.3597(3) 0.2199(3)
H61 H 0.08070 0.38390 0.24270
H62 H 0.12970 0.33270 0.24420
H63 H 0.07920 0.33660 0.19290
Na1 Na 0.00823(13) 0.21172(10) 0.45193(13)
O2 O 0.0187(3) 0.1087(2) 0.4178(4)
O3 O -0.0009(3) 0.2105(4) 0.3490(3)
O4 O 0.0897(4) 0.2667(3) 0.4168(4)
O5 O 0.1081(3) 0.1660(4) 0.4836(3)
C22 C 0.0000(8) 0.1098(6) 0.3557(6)
H64 H 0.02320 0.07890 0.33820
H65 H -0.04210 0.09730 0.35040
C23 C 0.0046(8) 0.1578(8) 0.3279(7)
H66 H -0.02510 0.15510 0.29490
H67 H 0.04400 0.15660 0.31330
C24 C 0.0397(7) 0.2544(10) 0.3281(8)
H68 H 0.05210 0.23970 0.29210
H69 H 0.01720 0.29160 0.32010
C25 C 0.0886(12) 0.2675(6) 0.3619(7)
H70 H 0.12000 0.23990 0.35190
H71 H 0.10110 0.30780 0.35140
C26 C 0.1481(6) 0.2488(6) 0.4456(11)
H72 H 0.17890 0.25520 0.41960
H73 H 0.15730 0.27530 0.47820
C27 C 0.1517(7) 0.1910(12) 0.4641(8)
H74 H 0.16250 0.16650 0.43230
H75 H 0.18540 0.18890 0.49340
C28 C 0.1053(9) 0.1016(8) 0.4709(6)
H76 H 0.14490 0.08940 0.46060
H77 H 0.09860 0.08050 0.50590
C29 C 0.0668(8) 0.0829(6) 0.4325(11)
H78 H 0.08760 0.07890 0.39830
H79 H 0.05620 0.04220 0.44350
O6 O -0.0493(3) 0.3055(2) 0.4408(3)
O7 O -0.1013(2) 0.1928(2) 0.4367(3)
O8 O -0.0324(2) 0.15417(19) 0.5317(2)
O9 O 0.0211(2) 0.2676(2) 0.5401(3)
C30 C -0.1097(4) 0.3034(4) 0.4401(4)
H80 H -0.12800 0.33820 0.42010
H81 H -0.12160 0.30300 0.47880
C31 C -0.1292(4) 0.2459(3) 0.4095(3)
H82 H -0.17280 0.24220 0.40840
H83 H -0.11870 0.24810 0.37040
C32 C -0.1295(4) 0.1724(4) 0.4811(4)
H84 H -0.16720 0.15250 0.46770
H85 H -0.13820 0.20560 0.50610
C33 C -0.0861(4) 0.1280(3) 0.5121(3)
H86 H -0.10490 0.11100 0.54420
H87 H -0.07840 0.09510 0.48640
C34 C -0.0349(4) 0.1854(3) 0.5813(3)
H88 H -0.03350 0.15770 0.61350
H89 H -0.07220 0.20850 0.58010
C35 C 0.0201(4) 0.2282(3) 0.5875(3)
H90 H 0.01900 0.25210 0.62200
H91 H 0.05700 0.20440 0.59120
C36 C -0.0154(4) 0.3168(3) 0.5444(4)
H92 H 0.00260 0.34480 0.57300
H93 H -0.05470 0.30450 0.55520
C37 C -0.0219(4) 0.3475(3) 0.4832(4)
H94 H -0.04680 0.38360 0.48400
H95 H 0.01770 0.35960 0.47300
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
Na 1.65
O 0.54
Si 1.20
Yb 1.71
|
1100579.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-16 10:29:24 +0200 (Wed, 16 Mar 2016) $
#$Revision: 178218 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100579.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100579
loop_
_publ_author_name
'Karl, M.'
'Seybert, G.'
'Massa, W.'
'Harms, K.'
'Agarwal, S.'
'Maleika, R.'
'Stelter, W.'
'Greiner, A.'
'Neum\"uller, W.'
'Heitz, B.'
'Dehnicke, K.'
_publ_section_title
;
Amidometallate von Seltenerdelementen. Synthese und Kristallstrukturen
von [Na(12-Krone-4)~2~][M{N(SiMe~3~)~2~}~3~(OSiMe~3~)] (M = Sm, Yb),
[Na(THF)~3~Sm{N(SiMe~3~)~2~}~3~(C\\tb C-Ph)],
[Na(THF)~6~][Lu~2~(\m-NH~2~)(\m-NSiMe~3~){N(SiMe~3~)~2~}~4~] sowie
von [NaN(SiMe~3~)~2~(THF)]~2~. Anwendungen der Seltenerdkomplexe als
Polymerisationskatalysatoren
;
_journal_coden_ASTM ZAACAB
_journal_issue 8
_journal_name_full
;
Zeitschrift f\"ur anorganische und allgemeine Chemie
;
_journal_page_first 1301
_journal_page_last 1309
_journal_paper_doi
10.1002/(sici)1521-3749(199908)625:8<1301::aid-zaac1301>3.0.co;2-0
_journal_volume 625
_journal_year 1999
_chemical_formula_sum 'C38 H83 N3 Na O3 Si6 Sm'
_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 93.549(9)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 13.4447(10)
_cell_length_b 23.2529(14)
_cell_length_c 17.3216(14)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_original_formula_sum 'C38 H83 N3 Na1 O3 Si6 Sm1'
_cod_database_code 1100579
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
Sm1 Sm 1.09642(1) 0.19501(1) 0.24130(1)
Si1 Si 1.06918(9) 0.10480(5) 0.08281(7)
Na1 Na 0.83638(13) 0.06571(7) 0.26902(10)
N1 N 1.1294(2) 0.16565(14) 0.11721(16)
O1 O 0.8887(3) -0.02949(13) 0.27471(19)
C1 C 0.9179(3) 0.16696(17) 0.2392(2)
Si2 Si 1.20045(10) 0.20514(6) 0.05839(6)
O2 O 0.6992(2) 0.04539(14) 0.18598(17)
N2 N 1.0939(2) 0.29356(12) 0.26309(16)
C2 C 0.8294(3) 0.17764(16) 0.2265(2)
Si3 Si 0.99053(10) 0.32789(5) 0.22355(8)
N3 N 1.1656(2) 0.14250(13) 0.34472(17)
C3 C 0.7263(3) 0.19337(19) 0.2095(2)
O3 O 0.7587(3) 0.06316(15) 0.3832(2)
Si4 Si 1.18324(11) 0.32860(5) 0.32028(7)
C4 C 0.6862(3) 0.1975(2) 0.1340(3)
H1 H 0.72700 0.19010 0.09230
Si5 Si 1.10219(10) 0.14262(5) 0.42770(6)
C5 C 0.5873(4) 0.2125(2) 0.1187(3)
H2 H 0.56070 0.21520 0.06680
Si6 Si 1.27425(10) 0.10559(6) 0.33794(8)
C6 C 0.5271(4) 0.2235(2) 0.1786(4)
H3 H 0.45910 0.23330 0.16800
C7 C 0.5659(4) 0.2203(3) 0.2531(4)
H4 H 0.52500 0.22850 0.29450
C8 C 0.6650(4) 0.2052(2) 0.2686(3)
H5 H 0.69100 0.20300 0.32080
C9 C 1.0518(4) 0.0530(2) 0.1639(3)
H6 H 0.99840 0.02590 0.14860
H7 H 1.03410 0.07420 0.20990
H8 H 1.11390 0.03180 0.17560
C10 C 1.1375(4) 0.0623(3) 0.0110(3)
H9 H 1.09870 0.02800 -0.00420
H10 H 1.20260 0.05070 0.03440
H11 H 1.14690 0.08610 -0.03470
C11 C 0.9436(4) 0.1208(2) 0.0342(3)
H12 H 0.91430 0.08520 0.01250
H13 H 0.95090 0.14870 -0.00750
H14 H 0.90000 0.13670 0.07200
C12 C 1.3165(4) 0.1682(3) 0.0287(3)
H15 H 1.35300 0.15220 0.07460
H16 H 1.35880 0.19600 0.00370
H17 H 1.29820 0.13710 -0.00760
C13 C 1.1304(5) 0.2288(3) -0.0333(3)
H18 H 1.07520 0.25400 -0.02070
H19 H 1.10410 0.19510 -0.06160
H20 H 1.17550 0.24990 -0.06560
C14 C 1.2452(4) 0.2726(2) 0.1095(3)
H21 H 1.28430 0.26240 0.15720
H22 H 1.18770 0.29590 0.12230
H23 H 1.28680 0.29470 0.07570
C15 C 0.9474(4) 0.2928(2) 0.1295(3)
H24 H 0.87790 0.30350 0.11610
H25 H 0.95240 0.25090 0.13490
H26 H 0.98930 0.30570 0.08860
C16 C 1.0101(5) 0.4057(2) 0.1969(4)
H27 H 0.94920 0.42070 0.17010
H28 H 1.06540 0.40850 0.16280
H29 H 1.02570 0.42810 0.24400
C17 C 0.8850(4) 0.3266(3) 0.2903(4)
H30 H 0.82460 0.34200 0.26320
H31 H 0.90260 0.35020 0.33600
H32 H 0.87290 0.28690 0.30640
C18 C 1.2845(5) 0.2776(2) 0.3521(4)
H33 H 1.31240 0.26030 0.30660
H34 H 1.25730 0.24740 0.38400
H35 H 1.33700 0.29840 0.38230
C19 C 1.2485(5) 0.3882(3) 0.2716(4)
H36 H 1.27630 0.37360 0.22440
H37 H 1.30240 0.40320 0.30660
H38 H 1.20100 0.41910 0.25820
C20 C 1.1340(6) 0.3627(3) 0.4085(3)
H39 H 1.08010 0.38940 0.39280
H40 H 1.18780 0.38370 0.43690
H41 H 1.10850 0.33270 0.44180
C21 C 1.0325(5) 0.0740(2) 0.4418(3)
H42 H 0.99770 0.07630 0.48980
H43 H 1.07950 0.04170 0.44500
H44 H 0.98390 0.06810 0.39800
C22 C 1.0070(3) 0.2013(2) 0.4251(2)
H45 H 0.97480 0.20220 0.47430
H46 H 0.95680 0.19420 0.38280
H47 H 1.03960 0.23830 0.41690
C23 C 1.1839(5) 0.1543(3) 0.5185(3)
H48 H 1.14220 0.15840 0.56270
H49 H 1.22350 0.18940 0.51320
H50 H 1.22860 0.12130 0.52710
C24 C 1.2597(5) 0.0263(2) 0.3519(4)
H51 H 1.21210 0.01110 0.31180
H52 H 1.23510 0.01890 0.40300
H53 H 1.32440 0.00740 0.34800
C25 C 1.3231(4) 0.1172(3) 0.2411(3)
H54 H 1.27350 0.10420 0.20090
H55 H 1.38480 0.09530 0.23730
H56 H 1.33650 0.15830 0.23400
C26 C 1.3799(4) 0.1286(3) 0.4082(4)
H57 H 1.38540 0.17060 0.40800
H58 H 1.44240 0.11170 0.39280
H59 H 1.36660 0.11550 0.46040
C27 C 0.9734(5) -0.0554(3) 0.3114(4)
H60 H 0.96910 -0.05440 0.36820
H61 H 1.03420 -0.03440 0.29830
C28 C 0.9779(6) -0.1137(4) 0.2852(8)
H62 H 1.03810 -0.11960 0.25610
H63 H 0.98100 -0.14020 0.32990
C29 C 0.8932(9) -0.1243(4) 0.2381(6)
H64 H 0.85550 -0.15700 0.25830
H65 H 0.91110 -0.13350 0.18500
C30 C 0.8363(7) -0.0738(3) 0.2385(7)
H66 H 0.81670 -0.06260 0.18450
H67 H 0.77480 -0.08110 0.26540
C31 C 0.5957(4) 0.0505(2) 0.1992(3)
H68 H 0.58010 0.09020 0.21490
H69 H 0.57800 0.02390 0.24090
C32 C 0.5383(4) 0.0355(3) 0.1251(4)
H70 H 0.48400 0.00800 0.13450
H71 H 0.50900 0.07040 0.10000
C33 C 0.6122(5) 0.0093(4) 0.0773(4)
H72 H 0.59710 0.01800 0.02180
H73 H 0.61440 -0.03290 0.08440
C34 C 0.7080(4) 0.0362(3) 0.1058(3)
H74 H 0.76480 0.01040 0.09700
H75 H 0.71840 0.07310 0.07890
C35 C 0.7461(8) 0.1036(3) 0.4432(5)
H76 H 0.73930 0.14280 0.42110
H77 H 0.80510 0.10310 0.48030
C36 C 0.6582(5) 0.0889(3) 0.4822(4)
H78 H 0.60520 0.11780 0.47120
H79 H 0.67330 0.08710 0.53880
C37 C 0.6259(4) 0.0310(3) 0.4513(4)
H80 H 0.61330 0.00410 0.49390
H81 H 0.56480 0.03420 0.41650
C38 C 0.7130(4) 0.0117(2) 0.4077(3)
H82 H 0.76010 -0.01100 0.44160
H83 H 0.69040 -0.01210 0.36260
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
Na 1.63
O 0.68
Si 1.20
Sm 1.80
|
1100580.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-16 10:29:24 +0200 (Wed, 16 Mar 2016) $
#$Revision: 178218 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100580.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100580
loop_
_publ_author_name
'Karl, M.'
'Seybert, G.'
'Massa, W.'
'Harms, K.'
'Agarwal, S.'
'Maleika, R.'
'Stelter, W.'
'Greiner, A.'
'Neum\"uller, W.'
'Heitz, B.'
'Dehnicke, K.'
_publ_section_title
;
Amidometallate von Seltenerdelementen. Synthese und Kristallstrukturen
von [Na(12-Krone-4)~2~][M{N(SiMe~3~)~2~}~3~(OSiMe~3~)] (M = Sm, Yb),
[Na(THF)~3~Sm{N(SiMe~3~)~2~}~3~(C\\tb C-Ph)],
[Na(THF)~6~][Lu~2~(\m-NH~2~)(\m-NSiMe~3~){N(SiMe~3~)~2~}~4~] sowie
von [NaN(SiMe~3~)~2~(THF)]~2~. Anwendungen der Seltenerdkomplexe als
Polymerisationskatalysatoren
;
_journal_coden_ASTM ZAACAB
_journal_issue 8
_journal_name_full
;
Zeitschrift f\"ur anorganische und allgemeine Chemie
;
_journal_page_first 1301
_journal_page_last 1309
_journal_paper_doi
10.1002/(sici)1521-3749(199908)625:8<1301::aid-zaac1301>3.0.co;2-0
_journal_volume 625
_journal_year 1999
_chemical_formula_sum 'C51 H131 Lu2 N6 Na O6 Si9'
_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 15.423(2)
_cell_length_b 19.946(4)
_cell_length_c 26.039(6)
_cod_original_formula_sum 'C51 H131 Lu2 N6 Na1 O6 Si9'
_cod_database_code 1100580
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
Lu1 Lu 0.75537(3) 0.92127(1) 0.25105(1)
Lu2 Lu 0.74667(4) 1.09024(1) 0.25582(1)
Si1 Si 0.7248(3) 0.85280(17) 0.12745(12)
Si2 Si 0.8338(2) 0.78008(15) 0.20345(13)
Si3 Si 0.5998(2) 1.16424(15) 0.33322(13)
Si4 Si 0.7588(3) 1.11705(13) 0.38590(9)
Si5 Si 0.7865(2) 1.24857(17) 0.20873(12)
Si6 Si 0.7194(3) 1.1482(2) 0.13302(13)
Si7 Si 0.6101(3) 0.84399(15) 0.32208(13)
Si8 Si 0.7803(3) 0.85018(19) 0.37523(12)
Si9 Si 0.94471(18) 1.01629(15) 0.23489(11)
N1 N 0.7704(6) 0.8480(4) 0.1858(3)
N2 N 0.7512(8) 1.1686(3) 0.1938(2)
N3 N 0.6537(6) 1.0021(5) 0.2440(3)
H1 H 0.621(3) 1.008(4) 0.2168(14)
H2 H 0.614(3) 1.009(4) 0.2678(16)
N4 N 0.8408(5) 1.0087(4) 0.2526(3)
N5 N 0.7009(6) 1.1281(3) 0.3306(3)
N6 N 0.7158(6) 0.8682(4) 0.3239(3)
C1 C 0.6384(12) 0.9141(8) 0.1234(5)
H3 H 0.59510 0.90480 0.15010
H4 H 0.61100 0.91150 0.08950
H5 H 0.66230 0.95910 0.12860
C2 C 0.6723(9) 0.7729(7) 0.1080(5)
H6 H 0.62870 0.76040 0.13350
H7 H 0.71620 0.73760 0.10560
H8 H 0.64440 0.77880 0.07450
C3 C 0.8070(11) 0.8720(9) 0.0757(4)
H9 H 0.85350 0.83850 0.07660
H10 H 0.83170 0.91670 0.08150
H11 H 0.77860 0.87090 0.04200
C4 C 0.8940(11) 0.7389(8) 0.1498(6)
H12 H 0.90000 0.69090 0.15700
H13 H 0.95160 0.75920 0.14650
H14 H 0.86190 0.74510 0.11760
C5 C 0.9175(7) 0.8072(5) 0.2504(6)
H15 H 0.96510 0.77470 0.25070
H16 H 0.89170 0.80990 0.28470
H17 H 0.93990 0.85130 0.24050
C6 C 0.7662(9) 0.7129(4) 0.2358(4)
H18 H 0.78510 0.66860 0.22390
H19 H 0.70490 0.71940 0.22700
H20 H 0.77350 0.71600 0.27310
C7 C 0.6028(9) 1.2571(6) 0.3433(5)
H21 H 0.55590 1.27020 0.36660
H22 H 0.59530 1.27990 0.31030
H23 H 0.65870 1.26980 0.35830
C8 C 0.5394(8) 1.1532(6) 0.2719(5)
H24 H 0.48040 1.17080 0.27580
H25 H 0.53680 1.10550 0.26320
H26 H 0.56910 1.17760 0.24440
C9 C 0.5296(9) 1.1282(6) 0.3851(5)
H27 H 0.49430 1.16390 0.40030
H28 H 0.56630 1.10810 0.41170
H29 H 0.49160 1.09380 0.37040
C10 C 0.7234(10) 1.0425(5) 0.4233(4)
H30 H 0.72470 1.00270 0.40120
H31 H 0.66430 1.04960 0.43590
H32 H 0.76260 1.03580 0.45250
C11 C 0.8764(9) 1.1056(7) 0.3688(4)
H33 H 0.88230 1.06820 0.34460
H34 H 0.90970 1.09580 0.40000
H35 H 0.89860 1.14670 0.35300
C12 C 0.7562(14) 1.1891(6) 0.4319(4)
H36 H 0.77400 1.23010 0.41410
H37 H 0.79600 1.18020 0.46050
H38 H 0.69720 1.19460 0.44520
C13 C 0.8337(8) 1.2556(6) 0.2758(4)
H39 H 0.79080 1.24040 0.30100
H40 H 0.84890 1.30250 0.28280
H41 H 0.88580 1.22770 0.27830
C14 C 0.8771(10) 1.2787(7) 0.1645(5)
H42 H 0.85720 1.27740 0.12880
H43 H 0.92780 1.24950 0.16850
H44 H 0.89300 1.32480 0.17360
C15 C 0.7000(9) 1.3124(6) 0.2026(6)
H45 H 0.65100 1.30010 0.22470
H46 H 0.68050 1.31450 0.16680
H47 H 0.72260 1.35620 0.21310
C16 C 0.6057(9) 1.1077(6) 0.1334(4)
H48 H 0.56350 1.13960 0.14750
H49 H 0.60660 1.06720 0.15470
H50 H 0.58900 1.09590 0.09830
C17 C 0.7038(9) 1.2189(6) 0.0871(4)
H51 H 0.75780 1.24280 0.08490
H52 H 0.65880 1.24910 0.09780
H53 H 0.68960 1.20080 0.05400
C18 C 0.7904(11) 1.0863(12) 0.1049(5)
H54 H 0.79830 1.04900 0.12900
H55 H 0.84680 1.10670 0.09740
H56 H 0.76470 1.06940 0.07300
C19 C 0.5365(10) 0.9015(7) 0.3576(5)
H57 H 0.49520 0.87520 0.37780
H58 H 0.50480 0.92960 0.33300
H59 H 0.57080 0.93010 0.38050
C20 C 0.5898(12) 0.7577(8) 0.3492(6)
H60 H 0.53580 0.75790 0.36900
H61 H 0.63810 0.74500 0.37170
H62 H 0.58510 0.72530 0.32100
C21 C 0.5653(6) 0.8414(5) 0.2565(5)
H63 H 0.50960 0.81790 0.25680
H64 H 0.60580 0.81770 0.23380
H65 H 0.55690 0.88730 0.24390
C22 C 0.8271(12) 0.7612(8) 0.3767(6)
H66 H 0.85790 0.75220 0.34450
H67 H 0.77980 0.72870 0.38080
H68 H 0.86740 0.75700 0.40560
C23 C 0.7236(13) 0.8598(7) 0.4394(4)
H69 H 0.69900 0.90490 0.44210
H70 H 0.76550 0.85280 0.46720
H71 H 0.67710 0.82650 0.44220
C24 C 0.878(1) 0.9074(8) 0.3785(5)
H72 H 0.91020 0.90480 0.34610
H73 H 0.91560 0.89330 0.40680
H74 H 0.85880 0.95360 0.38420
C25 C 0.9818(6) 1.1059(5) 0.2243(4)
H75 H 0.97070 1.13230 0.25530
H76 H 0.94990 1.12530 0.19540
H77 H 1.04410 1.10630 0.21670
C26 C 1.0249(7) 0.9832(7) 0.2825(4)
H78 H 1.01510 1.00460 0.31590
H79 H 1.08380 0.99320 0.27070
H80 H 1.01770 0.93460 0.28590
C27 C 0.9700(7) 0.9727(6) 0.1725(4)
H81 H 0.95320 0.92540 0.17490
H82 H 1.03240 0.97580 0.16560
H83 H 0.93780 0.99420 0.14460
Na1 Na 0.23006(19) 0.99972(19) 0.52038(9)
O1 O 0.1312(6) 0.9140(6) 0.5029(4)
O2 O 0.1963(5) 0.9940(5) 0.6122(2)
O3 O 0.3273(6) 1.0856(5) 0.5388(4)
O4 O 0.2567(8) 1.0076(4) 0.42811(18)
O5 O 0.3450(8) 0.9178(7) 0.5286(4)
O6 O 0.1216(5) 1.0829(5) 0.5097(4)
C28 C 0.1014(18) 0.886(1) 0.4575(6)
H84 H 0.14990 0.87630 0.43370
H85 H 0.05950 0.91600 0.44020
C29 C 0.059(2) 0.8232(12) 0.4752(9)
H86 H 0.01440 0.80880 0.45010
H87 H 0.10230 0.78690 0.47870
C30 C 0.026(2) 0.8348(17) 0.5154(13)
H88 H 0.03200 0.79660 0.53950
H89 H -0.03550 0.84710 0.51190
C31 C 0.078(2) 0.8898(18) 0.5305(13)
H90 H 0.03700 0.92630 0.54000
H91 H 0.10770 0.87650 0.56250
C32 C 0.1346(11) 1.0322(8) 0.6395(6)
H92 H 0.15070 1.08010 0.63710
H93 H 0.07740 1.02670 0.62280
C33 C 0.1272(13) 1.0153(16) 0.6895(6)
H94 H 0.06880 0.99770 0.69770
H95 H 0.14060 1.05350 0.71240
C34 C 0.1939(19) 0.9626(14) 0.6925(7)
H96 H 0.24150 0.97770 0.71520
H97 H 0.16830 0.92160 0.70760
C35 C 0.2252(15) 0.9488(7) 0.6466(5)
H98 H 0.20690 0.90320 0.63610
H99 H 0.28940 0.94980 0.64770
C36 C 0.3445(10) 1.1152(8) 0.5864(6)
H100 H 0.35070 1.07990 0.61280
H101 H 0.29520 1.14420 0.59630
C37 C 0.4257(14) 1.1562(10) 0.5843(8)
H102 H 0.41450 1.20360 0.59340
H103 H 0.47110 1.13790 0.60720
C38 C 0.448(2) 1.149(2) 0.5319(12)
H104 H 0.50690 1.12880 0.52940
H105 H 0.45080 1.19400 0.51570
C39 C 0.386(2) 1.107(2) 0.5037(16)
H106 H 0.35660 1.13290 0.47640
H107 H 0.41540 1.06790 0.48780
C40 C 0.2044(13) 1.0410(13) 0.3943(6)
H108 H 0.19340 1.08690 0.40740
H109 H 0.14790 1.01760 0.39190
C41 C 0.2414(16) 1.0451(13) 0.3456(6)
H110 H 0.19900 1.03290 0.31860
H111 H 0.26350 1.09080 0.33870
C42 C 0.3069(18) 1.0003(16) 0.3475(5)
H112 H 0.29360 0.96140 0.32530
H113 H 0.36120 1.02130 0.33510
C43 C 0.3166(13) 0.9799(11) 0.3967(5)
H114 H 0.37530 0.99230 0.40890
H115 H 0.31160 0.93050 0.39830
C44 C 0.4176(14) 0.9210(14) 0.5551(10)
H116 H 0.40830 0.90170 0.58970
H117 H 0.43520 0.96840 0.55920
C45 C 0.4812(17) 0.8866(19) 0.5307(14)
H118 H 0.52210 0.86630 0.55550
H119 H 0.51370 0.91600 0.50680
C46 C 0.4341(15) 0.8369(17) 0.5037(14)
H120 H 0.45570 0.83300 0.46800
H121 H 0.44030 0.79290 0.52080
C47 C 0.3475(17) 0.8571(11) 0.5038(8)
H122 H 0.32570 0.86160 0.46820
H123 H 0.31110 0.82380 0.52210
C48 C 0.0319(12) 1.0746(13) 0.4978(10)
H124 H 0.00000 1.05340 0.52660
H125 H 0.02350 1.04780 0.46620
C49 C 0.0043(19) 1.1489(15) 0.4900(13)
H126 H 0.01020 1.16180 0.45350
H127 H -0.05680 1.15540 0.50050
C50 C 0.050(2) 1.1810(16) 0.5152(13)
H128 H 0.02880 1.18050 0.55120
H129 H 0.04910 1.22800 0.50290
C51 C 0.1373(15) 1.1543(9) 0.5127(9)
H130 H 0.16840 1.17090 0.48200
H131 H 0.17090 1.16600 0.54380
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Lu 1.48
N 0.68
Na 1.38
O 0.68
Si 1.20
|
1100581.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-16 10:29:24 +0200 (Wed, 16 Mar 2016) $
#$Revision: 178218 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100581.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100581
loop_
_publ_author_name
'Karl, M.'
'Seybert, G.'
'Massa, W.'
'Harms, K.'
'Agarwal, S.'
'Maleika, R.'
'Stelter, W.'
'Greiner, A.'
'Neum\"uller, W.'
'Heitz, B.'
'Dehnicke, K.'
_publ_section_title
;
Amidometallate von Seltenerdelementen. Synthese und Kristallstrukturen
von [Na(12-Krone-4)~2~][M{N(SiMe~3~)~2~}~3~(OSiMe~3~)] (M = Sm, Yb),
[Na(THF)~3~Sm{N(SiMe~3~)~2~}~3~(C\\tb C-Ph)],
[Na(THF)~6~][Lu~2~(\m-NH~2~)(\m-NSiMe~3~){N(SiMe~3~)~2~}~4~] sowie
von [NaN(SiMe~3~)~2~(THF)]~2~. Anwendungen der Seltenerdkomplexe als
Polymerisationskatalysatoren
;
_journal_coden_ASTM ZAACAB
_journal_issue 8
_journal_name_full
;
Zeitschrift f\"ur anorganische und allgemeine Chemie
;
_journal_page_first 1301
_journal_page_last 1309
_journal_paper_doi
10.1002/(sici)1521-3749(199908)625:8<1301::aid-zaac1301>3.0.co;2-0
_journal_volume 625
_journal_year 1999
_chemical_formula_sum 'C20 H52 N2 Na2 O2 Si4'
_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 110.03(1)
_cell_angle_beta 112.91(1)
_cell_angle_gamma 96.80(1)
_cell_formula_units_Z 1
_cell_length_a 9.030(1)
_cell_length_b 10.465(1)
_cell_length_c 10.558(1)
_cod_database_code 1100581
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
Na1 Na 0.08003(11) 1.13059(8) 0.65027(9)
N1 N 0.0814(2) 0.88949(18) 0.60136(18)
Si1 Si 0.27369(7) 0.87781(7) 0.62675(7)
C1? C 0.3907(8) 0.8314(10) 0.7864(10)
H1? H 0.33090 0.73870 0.76590
H2? H 0.50040 0.83120 0.79480
H3? H 0.40140 0.89990 0.87990
C2? C 0.2843(11) 0.7586(7) 0.4581(9)
H4? H 0.21860 0.66310 0.42320
H5? H 0.23870 0.79150 0.38070
H6? H 0.39830 0.76020 0.48020
C3? C 0.4125(7) 1.0680(6) 0.6885(8)
H7? H 0.34200 1.11850 0.64390
H8? H 0.46700 1.11920 0.79710
H9? H 0.49580 1.05940 0.65330
C4 C 0.3344(11) 0.7197(11) 0.6708(14)
H10 H 0.23530 0.64100 0.62260
H11 H 0.41310 0.69070 0.63510
H12 H 0.38440 0.75050 0.77880
C5 C 0.2806(9) 0.8369(9) 0.4393(8)
H13 H 0.21790 0.74010 0.36830
H14 H 0.23180 0.89970 0.39890
H15 H 0.39500 0.85280 0.45610
C6 C 0.4493(8) 1.0344(9) 0.7711(8)
H16 H 0.50050 1.02530 0.86490
H17 H 0.53160 1.04750 0.73670
H18 H 0.40630 1.11500 0.78680
Si2 Si -0.04536(9) 0.81919(8) 0.65635(8)
C7? C -0.1397(9) 0.9636(8) 0.7403(8)
H19? H -0.05580 1.03180 0.83940
H20? H -0.17600 1.01050 0.67470
H21? H -0.23400 0.92020 0.74780
C8? C -0.2187(9) 0.6660(7) 0.5174(9)
H22? H -0.19780 0.58250 0.53070
H23? H -0.31740 0.67970 0.52780
H24? H -0.23550 0.65460 0.41820
C9? C 0.0727(10) 0.7848(10) 0.8363(9)
H25? H 0.18430 0.84920 0.89820
H26? H 0.01220 0.79690 0.89480
H27? H 0.07870 0.68880 0.80210
C10 C -0.0749(13) 0.9335(10) 0.8058(9)
H28 H 0.02890 0.97910 0.89820
H29 H -0.11720 1.00410 0.77620
H30 H -0.15540 0.88100 0.82170
C11 C -0.2746(7) 0.7360(8) 0.4765(8)
H31 H -0.28370 0.78610 0.41400
H32 H -0.29180 0.63730 0.41850
H33 H -0.35820 0.74540 0.51120
C12 C -0.0034(11) 0.6597(10) 0.6894(13)
H34 H 0.10530 0.68830 0.77470
H35 H -0.08750 0.62040 0.71100
H36 H -0.00580 0.58920 0.60120
O1 O 0.2052(2) 1.32422(17) 0.87693(17)
C13 C 0.1964(5) 1.4646(3) 0.8977(4)
H37 H 0.07790 1.46580 0.85470
H38 H 0.25160 1.50050 0.84680
C14 C 0.2838(7) 1.5522(4) 1.0619(5)
H39 H 0.39080 1.61860 1.09010
H40 H 0.21340 1.60860 1.09300
C15 C 0.3159(6) 1.4609(5) 1.1356(4)
H41 H 0.23850 1.45400 1.18000
H42 H 0.43280 1.49780 1.21820
C16 C 0.2899(5) 1.3224(4) 1.0216(3)
H43 H 0.39910 1.30380 1.03660
H44 H 0.22120 1.24680 1.02900
Na1A* Na -0.08003(11) 0.86941(8) 0.34973(9)
N1A* N -0.0814(2) 1.11051(18) 0.39864(18)
O1A* O -0.2052(2) 0.67578(17) 0.12307(17)
C13A* C -0.1964(5) 0.5354(3) 0.1023(4)
H37A* H -0.07790 0.53420 0.14530
H38A* H -0.25160 0.49950 0.15320
C14A* C -0.2838(7) 0.4478(4) -0.0619(5)
H39A* H -0.39080 0.38140 -0.09010
H40A* H -0.21340 0.39140 -0.09300
C15A* C -0.3159(6) 0.5391(5) -0.1356(4)
H41A* H -0.23850 0.54600 -0.18000
H42A* H -0.43280 0.50220 -0.21820
C16A* C -0.2899(5) 0.6776(4) -0.0216(3)
H43A* H -0.39910 0.69620 -0.03660
H44A* H -0.22120 0.75320 -0.02900
Si1A* Si -0.27369(7) 1.12219(7) 0.37325(7)
C4A* C -0.3344(11) 1.2803(11) 0.3292(14)
H10A* H -0.23530 1.35900 0.37740
H11A* H -0.41310 1.30930 0.36490
H12A* H -0.38440 1.24950 0.22120
C5A* C -0.2806(9) 1.1631(9) 0.5607(8)
H13A* H -0.21790 1.25990 0.63170
H14A* H -0.23180 1.10030 0.60110
H15A* H -0.39500 1.14720 0.54390
C6A* C -0.4493(8) 0.9656(9) 0.2289(8)
H16A* H -0.50050 0.97470 0.13510
H17A* H -0.53160 0.95250 0.26330
H18A* H -0.40630 0.88500 0.21320
Si2A* Si 0.04536(9) 1.18081(8) 0.34365(8)
C10A* C 0.0749(13) 1.0665(10) 0.1942(9)
H28A* H -0.02890 1.02090 0.10180
H29A* H 0.11720 0.99590 0.22380
H30A* H 0.15540 1.11900 0.17830
C11A* C 0.2746(7) 1.2640(8) 0.5235(8)
H31A* H 0.28370 1.21390 0.58600
H32A* H 0.29180 1.36270 0.58150
H33A* H 0.35820 1.25460 0.48880
C12A* C 0.0034(11) 1.3403(10) 0.3106(13)
H34A* H -0.10530 1.31170 0.22530
H35A* H 0.08750 1.37960 0.28900
H36A* H 0.00580 1.41080 0.39880
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
Na 1.32
O 0.68
Si 1.20
|
1100582.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 12:10:36 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177461 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100582.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100582
loop_
_publ_author_name
'Baskaran, Subramanian'
'Aurich, Hans G\"unter'
'Biesemeier, Frank'
'Harms, Klaus'
_publ_section_title
;
Cycloadducts from highly functionalized nitrones and oximes as ligands in
the enantioselective addition of diethylzinc to benzaldehyde
;
_journal_coden_ASTM JCPRB4
_journal_issue 22
_journal_name_full
;
Journal of the Chemical Society, Perkin Transactions 1:
Organic and Bio-Organic Chemistry (1972-1999)
;
_journal_page_first 3717
_journal_page_last 3724
_journal_paper_doi 10.1039/a806744i
_journal_year 1998
_chemical_formula_sum 'C26 H34 N2 O7'
_space_group_IT_number 5
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall 'I 2y'
_symmetry_space_group_name_H-M 'I 1 2 1'
_cell_angle_alpha 90
_cell_angle_beta 91.674(10)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 11.444(1)
_cell_length_b 6.006(1)
_cell_length_c 18.591(1)
_cod_original_sg_symbol_H-M 'I 2'
_cod_database_code 1100582
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 1/2+x,1/2+y,1/2+z
4 1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.1444(3) 0.2300(6) 0.4471(2)
N1 N 0.2047(2) 0.4402(6) 0.43651(16)
O1 O 0.3048(2) 0.4237(5) 0.48555(14)
C2 C 0.3459(3) 0.1962(7) 0.4835(3)
C3 C 0.2375(3) 0.0542(7) 0.4705(2)
C4 C 0.1883(4) -0.0487(7) 0.5369(2)
C5 C 0.0633(3) 0.2378(7) 0.5099(2)
C6 C 0.2448(3) 0.4664(8) 0.3627(2)
C7 C 0.1424(3) 0.5319(6) 0.3137(2)
C8 C 0.0705(4) 0.7060(7) 0.3312(2)
C9 C -0.0215(4) 0.7771(8) 0.2857(2)
C10 C -0.0408(4) 0.6656(8) 0.2219(2)
C11 C 0.0278(4) 0.4874(8) 0.2045(2)
C12 C 0.1189(4) 0.4228(9) 0.2500(2)
O2 O -0.1294(3) 0.7189(7) 0.17254(17)
C13 C -0.1974(5) 0.9124(12) 0.1848(3)
O3 O 0.0739(4) -0.0014(10) 0.5352(4)
O4? O 0.1060(4) 0.1175(10) 0.5699(3)
O5 O 0.50000 0.7388(11) 0.50000
H1 H 0.10220 0.18350 0.40300
H2 H 0.38470 0.15630 0.52880
H3 H 0.40030 0.17620 0.44500
H4 H 0.24910 -0.05680 0.43270
H5 H 0.20040 -0.20850 0.53680
H6 H 0.22610 0.01320 0.57980
H7? H 0.25110 -0.08550 0.57100
H8? H 0.14650 -0.18440 0.52440
H9 H 0.08560 0.34780 0.54680
H10? H 0.07440 0.39140 0.52650
H11 H 0.27820 0.32760 0.34630
H12 H 0.30480 0.58030 0.36150
H13 H 0.08360 0.77890 0.37480
H14 H -0.06840 0.89650 0.29840
H15 H 0.01280 0.41000 0.16190
H16 H 0.16530 0.30280 0.23730
H17 H -0.24400 0.88990 0.22630
H18 H -0.24750 0.94060 0.14350
H19 H -0.14650 1.03750 0.19290
H20 H 0.452(7) 0.650(15) 0.476(4)
C5A* C -0.0633(3) 0.2378(7) 0.4901(2)
C1A* C -0.1444(3) 0.2300(6) 0.5529(2)
N1A* N -0.2047(2) 0.4402(6) 0.56349(16)
O1A* O -0.3048(2) 0.4237(5) 0.51445(14)
C2A* C -0.3459(3) 0.1962(7) 0.5165(3)
C3A* C -0.2375(3) 0.0542(7) 0.5295(2)
H1A* H -0.10220 0.18350 0.59700
C4A* C -0.1883(4) -0.0487(7) 0.4631(2)
O3A* O -0.0739(4) -0.0014(10) 0.4648(4)
H9A* H -0.08560 0.34780 0.45320
H5A* H -0.20040 -0.20850 0.46320
H6A* H -0.22610 0.01320 0.42020
H4A* H -0.24910 -0.05680 0.56730
H2A* H -0.38470 0.15630 0.47120
H3A* H -0.40030 0.17620 0.55500
C6A* C -0.2448(3) 0.4664(8) 0.6373(2)
C7A* C -0.1424(3) 0.5319(6) 0.6863(2)
C8A* C -0.0705(4) 0.7060(7) 0.6688(2)
C9A* C 0.0215(4) 0.7771(8) 0.7143(2)
C10A* C 0.0408(4) 0.6656(8) 0.7781(2)
C11A* C -0.0278(4) 0.4874(8) 0.7955(2)
C12A* C -0.1189(4) 0.4228(9) 0.7500(2)
H16A* H -0.16530 0.30280 0.76270
H15A* H -0.01280 0.41000 0.83810
O2A* O 0.1294(3) 0.7189(7) 0.82746(17)
C13A* C 0.1974(5) 0.9124(12) 0.8152(3)
H17A* H 0.24400 0.88990 0.77370
H18A* H 0.24750 0.94060 0.85650
H19A* H 0.14650 1.03750 0.80710
H14A* H 0.06840 0.89650 0.70160
H13A* H -0.08360 0.77890 0.62520
H11A* H -0.27820 0.32760 0.65370
H12A* H -0.30480 0.58030 0.63850
H20A* H 0.548(7) 0.650(15) 0.524(4)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
|
1100583.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 12:10:36 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177461 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100583.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100583
loop_
_publ_author_name
'Baskaran, Subramanian'
'Aurich, Hans G\"unter'
'Biesemeier, Frank'
'Harms, Klaus'
_publ_section_title
;
Cycloadducts from highly functionalized nitrones and oximes as ligands in
the enantioselective addition of diethylzinc to benzaldehyde
;
_journal_coden_ASTM JCPRB4
_journal_issue 22
_journal_name_full
;
Journal of the Chemical Society, Perkin Transactions 1:
Organic and Bio-Organic Chemistry (1972-1999)
;
_journal_page_first 3717
_journal_page_last 3724
_journal_paper_doi 10.1039/a806744i
_journal_year 1998
_chemical_formula_sum 'C10 H16 N2 O4'
_space_group_IT_number 19
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 19
_symmetry_space_group_name_Hall 'P 2ac 2ab'
_symmetry_space_group_name_H-M 'P 21 21 21'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.968(1)
_cell_length_b 8.448(1)
_cell_length_c 21.719(1)
_cod_database_code 1100583
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
N1 N 0.2260(5) 0.7660(3) 0.82384(12)
C1 C 0.1315(6) 0.7443(4) 0.88633(14)
N2 N 0.0147(5) 0.8785(3) 0.91226(13)
C2 C 0.1600(7) 1.0167(5) 0.91954(18)
C3 C 0.3465(8) 0.9633(7) 0.9622(2)
O1 O 0.4727(4) 0.8358(4) 0.93659(13)
C4 C 0.3349(6) 0.7009(4) 0.92526(15)
C5 C 0.4690(7) 0.5949(5) 0.88296(18)
O2 O 0.3760(5) 0.4401(3) 0.88388(13)
C6 C 0.4017(11) 0.3775(6) 0.8228(2)
C7 C 0.3450(9) 0.5148(5) 0.78082(19)
C8 C 0.0971(10) 0.5453(6) 0.7732(2)
O3 O 0.0707(6) 0.7130(3) 0.77776(12)
C9 C 0.4227(7) 0.6593(4) 0.81836(17)
O4 O -0.1597(5) 0.9204(3) 0.86890(13)
C10 C 0.0315(10) 1.1535(6) 0.9480(3)
H1 H 0.037(7) 0.653(5) 0.8865(17)
H2 H 0.206(7) 1.043(5) 0.879(2)
H3 H 0.294(11) 0.952(7) 1.003(3)
H4 H 0.453(8) 1.048(5) 0.9673(19)
H5 H 0.305(7) 0.664(5) 0.9683(19)
H6 H 0.629(8) 0.591(5) 0.892(2)
H7 H 0.557(10) 0.335(7) 0.819(3)
H8 H 0.325(8) 0.299(6) 0.819(2)
H9 H 0.396(8) 0.503(6) 0.741(2)
H10 H 0.032(8) 0.495(6) 0.802(2)
H11 H 0.045(9) 0.523(6) 0.734(2)
H12 H 0.539(7) 0.719(5) 0.801(2)
H13 H -0.269(9) 0.895(6) 0.892(3)
H14 H -0.011(11) 1.132(7) 0.986(3)
H15 H -0.080(16) 1.18(1) 0.919(4)
H16 H 0.151(10) 1.233(7) 0.950(3)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
|
1100584.cif | #------------------------------------------------------------------------------
#$Date: 2022-09-14 17:31:13 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277831 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/05/1100584.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100584
loop_
_publ_author_name
'Bach, Thorsten'
'Bergmann, Hermann'
'Harms, Klaus'
_publ_contact_author
;
Thorsten Bach
Fachbereich Chemie der Universit\"at
Philipps Universit\"at Marburg
Hans-Meerwein-Str.
35032 Marburg
Bundesrepublik Deutschland
;
_publ_contact_author_fax '+49 6421 288917 '
_publ_contact_author_phone '+49 6421 285562 '
_publ_section_title
;
High Facial Diastereoselectivity in the Photocycloaddition of a Chiral
Aromatic Aldehyde and an Enamide Induced by Intermolecular Hydrogen Bonding
;
_journal_coden_ASTM JACSAT
_journal_name_full 'Journal of the American Chemical Society'
_journal_page_first 10650
_journal_page_last 10651
_journal_paper_doi 10.1021/ja992209m
_journal_volume 121
_journal_year 1999
_chemical_formula_sum 'C24 H30 N2 O5'
_chemical_formula_weight 426.50
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_cell_angle_alpha 105.19(1)
_cell_angle_beta 106.46(1)
_cell_angle_gamma 101.38(1)
_cell_formula_units_Z 2
_cell_length_a 8.145(1)
_cell_length_b 11.170(1)
_cell_length_c 13.241(1)
_cell_measurement_temperature 223(2)
_cell_volume 1065.85(18)
_diffrn_ambient_temperature 223(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type CAD4
_diffrn_measurement_method 'omega scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54178
_diffrn_reflns_av_R_equivalents 0.0203
_diffrn_reflns_av_sigmaI/netI 0.0441
_diffrn_reflns_limit_h_max 9
_diffrn_reflns_limit_h_min -9
_diffrn_reflns_limit_k_max 13
_diffrn_reflns_limit_k_min -13
_diffrn_reflns_limit_l_max 0
_diffrn_reflns_limit_l_min -16
_diffrn_reflns_number 4207
_diffrn_reflns_theta_full 69.87
_diffrn_reflns_theta_max 69.87
_diffrn_reflns_theta_min 3.70
_exptl_absorpt_coefficient_mu 0.759
_exptl_absorpt_correction_T_max 0.9280
_exptl_absorpt_correction_T_min 0.7264
_exptl_crystal_density_diffrn 1.329
_exptl_crystal_F_000 456
_exptl_crystal_size_max 0.45
_exptl_crystal_size_mid 0.25
_exptl_crystal_size_min 0.10
_refine_diff_density_max 0.206
_refine_diff_density_min -0.197
_refine_diff_density_rms 0.044
_refine_ls_extinction_coef 0.0041(5)
_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_ref 1.047
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 292
_refine_ls_number_reflns 4021
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.047
_refine_ls_R_factor_all 0.0745
_refine_ls_R_factor_gt 0.0483
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0494P)^2^+0.3315P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1135
_refine_ls_wR_factor_ref 0.1270
_reflns_number_gt 2872
_reflns_number_total 4021
_reflns_threshold_expression >2sigma(I)
_cod_database_code 1100584
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
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.5385(2) 0.86450(19) 0.62770(17) 0.0378(5) Uani 1 1 d . . .
H1A H 0.629(4) 0.934(3) 0.662(2) 0.056(8) Uiso 1 1 d . . .
N2 N 0.8650(3) 1.0807(2) 0.92203(17) 0.0400(5) Uani 1 1 d . . .
H2A H 0.793(4) 1.001(3) 0.886(2) 0.055(8) Uiso 1 1 d . . .
O1 O 0.5805(2) 0.83588(15) 0.79451(14) 0.0437(4) Uani 1 1 d . . .
O2 O 0.23642(19) 0.97177(13) 0.73426(12) 0.0347(4) Uani 1 1 d . . .
O3 O 0.2528(2) 1.00943(14) 0.57776(13) 0.0396(4) Uani 1 1 d . . .
O4 O 0.9014(2) 1.33484(15) 1.11922(14) 0.0477(4) Uani 1 1 d . . .
O5 O 0.8610(2) 1.09973(17) 0.75673(14) 0.0514(5) Uani 1 1 d . . .
C1 C 0.2996(3) 0.7068(2) 0.45007(18) 0.0337(5) Uani 1 1 d . . .
C2 C 0.4664(3) 0.8244(2) 0.50524(19) 0.0385(5) Uani 1 1 d . . .
H2B H 0.5595 0.8041 0.4763 0.046 Uiso 1 1 calc R . .
H2C H 0.4370 0.8974 0.4839 0.046 Uiso 1 1 calc R . .
C4 C 0.4978(3) 0.7978(2) 0.6917(2) 0.0346(5) Uani 1 1 d . . .
C5 C 0.3406(3) 0.6728(2) 0.63462(18) 0.0336(5) Uani 1 1 d . . .
C6 C 0.1636(3) 0.7044(2) 0.63276(18) 0.0328(5) Uani 1 1 d . . .
H6A H 0.0673 0.6224 0.6028 0.039 Uiso 1 1 calc R . .
H6B H 0.1741 0.7468 0.7101 0.039 Uiso 1 1 calc R . .
C7 C 0.1080(3) 0.79106(19) 0.56460(18) 0.0303(5) Uani 1 1 d . . .
C8 C 0.1261(3) 0.7417(2) 0.44982(18) 0.0340(5) Uani 1 1 d . . .
H8A H 0.1171 0.8084 0.4147 0.041 Uiso 1 1 calc R . .
H8B H 0.0245 0.6646 0.4027 0.041 Uiso 1 1 calc R . .
C9 C 0.3282(3) 0.6127(2) 0.51376(19) 0.0380(5) Uani 1 1 d . . .
H9A H 0.4387 0.5907 0.5133 0.046 Uiso 1 1 calc R . .
H9B H 0.2284 0.5325 0.4766 0.046 Uiso 1 1 calc R . .
C10 C 0.2818(4) 0.6457(2) 0.3281(2) 0.0494(6) Uani 1 1 d . . .
H10A H 0.3868 0.6181 0.3258 0.074 Uiso 1 1 calc R . .
H10B H 0.2717 0.7092 0.2905 0.074 Uiso 1 1 calc R . .
H10C H 0.1758 0.5713 0.2907 0.074 Uiso 1 1 calc R . .
C11 C 0.3716(3) 0.5807(2) 0.7005(2) 0.0449(6) Uani 1 1 d . . .
H11A H 0.3773 0.6211 0.7763 0.067 Uiso 1 1 calc R . .
H11B H 0.4835 0.5617 0.7024 0.067 Uiso 1 1 calc R . .
H11C H 0.2738 0.5007 0.6647 0.067 Uiso 1 1 calc R . .
C12 C -0.0882(3) 0.7868(2) 0.5498(2) 0.0394(5) Uani 1 1 d . . .
H12A H -0.1245 0.8420 0.5075 0.059 Uiso 1 1 calc R . .
H12B H -0.0986 0.8174 0.6228 0.059 Uiso 1 1 calc R . .
H12C H -0.1648 0.6984 0.5099 0.059 Uiso 1 1 calc R . .
C13 C 0.2102(3) 0.9346(2) 0.62253(18) 0.0309(5) Uani 1 1 d . . .
C14 C 0.3471(3) 1.0969(2) 0.80398(18) 0.0331(5) Uani 1 1 d . . .
C15 C 0.4850(3) 1.1005(2) 0.89402(18) 0.0349(5) Uani 1 1 d . . .
H15A H 0.4984 1.0228 0.9053 0.042 Uiso 1 1 calc R . .
C16 C 0.6049(3) 1.2186(2) 0.96856(18) 0.0349(5) Uani 1 1 d . . .
C17 C 0.5816(3) 1.3324(2) 0.9515(2) 0.0397(6) Uani 1 1 d . . .
H17A H 0.6621 1.4129 1.0009 0.048 Uiso 1 1 calc R . .
C18 C 0.4388(3) 1.3271(2) 0.8610(2) 0.0415(6) Uani 1 1 d . . .
H18A H 0.4225 1.4046 0.8506 0.050 Uiso 1 1 calc R . .
C19 C 0.3206(3) 1.2094(2) 0.7862(2) 0.0394(5) Uani 1 1 d . . .
H19A H 0.2247 1.2060 0.7248 0.047 Uiso 1 1 calc R . .
C20 C 0.7530(3) 1.2156(2) 1.06377(19) 0.0420(6) Uani 1 1 d . . .
H20A H 0.7056 1.1910 1.1189 0.050 Uiso 1 1 calc R . .
C21 C 0.8822(3) 1.1359(2) 1.0374(2) 0.0432(6) Uani 1 1 d . . .
H21A H 0.8895 1.0721 1.0770 0.052 Uiso 1 1 calc R . .
C22 C 1.0323(3) 1.2654(2) 1.1037(2) 0.0488(6) Uani 1 1 d . . .
H22A H 1.1112 1.2642 1.1755 0.059 Uiso 1 1 calc R . .
C23 C 0.9068(3) 1.1504(2) 0.8593(2) 0.0399(6) Uani 1 1 d . . .
C24 C 1.0130(3) 1.2905(2) 0.9204(2) 0.0427(6) Uani 1 1 d . . .
H24A H 0.9303 1.3430 0.9241 0.051 Uiso 1 1 calc R . .
H24B H 1.0849 1.3189 0.8783 0.051 Uiso 1 1 calc R . .
C25 C 1.1364(3) 1.3137(3) 1.0387(2) 0.0499(7) Uani 1 1 d . . .
H25A H 1.2277 1.2689 1.0353 0.060 Uiso 1 1 calc R . .
H25B H 1.1975 1.4068 1.0766 0.060 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.0281(10) 0.0303(10) 0.0476(12) 0.0103(9) 0.0087(9) 0.0034(8)
N2 0.0358(11) 0.0333(11) 0.0427(12) 0.0094(9) 0.0071(9) 0.0070(9)
O1 0.0387(9) 0.0357(9) 0.0431(10) 0.0094(7) 0.0006(8) 0.0078(7)
O2 0.0350(8) 0.0288(8) 0.0346(9) 0.0073(6) 0.0110(7) 0.0034(6)
O3 0.0494(10) 0.0317(8) 0.0426(9) 0.0149(7) 0.0201(8) 0.0136(7)
O4 0.0435(10) 0.0408(9) 0.0421(10) 0.0037(8) 0.0086(8) 0.0001(8)
O5 0.0437(10) 0.0555(11) 0.0424(11) 0.0062(9) 0.0131(8) 0.0048(8)
C1 0.0322(11) 0.0302(11) 0.0368(12) 0.0072(9) 0.0119(10) 0.0110(9)
C2 0.0331(12) 0.0361(12) 0.0466(14) 0.0121(11) 0.0162(11) 0.0104(10)
C4 0.0268(11) 0.0274(11) 0.0450(14) 0.0092(10) 0.0063(10) 0.0118(9)
C5 0.0307(11) 0.0251(11) 0.0404(13) 0.0109(9) 0.0060(10) 0.0085(9)
C6 0.0292(11) 0.0268(11) 0.0379(12) 0.0109(9) 0.0082(9) 0.0042(9)
C7 0.0234(10) 0.0306(11) 0.0358(12) 0.0111(9) 0.0083(9) 0.0087(9)
C8 0.0293(11) 0.0318(11) 0.0356(12) 0.0087(10) 0.0065(9) 0.0088(9)
C9 0.0352(12) 0.0271(11) 0.0472(14) 0.0077(10) 0.0106(11) 0.0121(9)
C10 0.0556(16) 0.0487(15) 0.0441(15) 0.0093(12) 0.0191(13) 0.0223(13)
C11 0.0477(14) 0.0294(12) 0.0543(16) 0.0160(11) 0.0102(12) 0.0133(11)
C12 0.0269(11) 0.0401(13) 0.0503(14) 0.0150(11) 0.0121(10) 0.0105(10)
C13 0.0259(10) 0.0325(11) 0.0362(12) 0.0127(10) 0.0105(9) 0.0121(9)
C14 0.0332(11) 0.0292(11) 0.0360(12) 0.0077(9) 0.0147(10) 0.0079(9)
C15 0.0389(12) 0.0289(11) 0.0374(12) 0.0111(10) 0.0154(10) 0.0088(9)
C16 0.0367(12) 0.0324(12) 0.0348(12) 0.0087(10) 0.0162(10) 0.0066(9)
C17 0.0464(14) 0.0289(12) 0.0410(14) 0.0056(10) 0.0203(11) 0.0062(10)
C18 0.0493(14) 0.0321(12) 0.0496(15) 0.0139(11) 0.0235(12) 0.0171(11)
C19 0.0424(13) 0.0385(13) 0.0406(13) 0.0116(11) 0.0165(11) 0.0187(11)
C20 0.0433(13) 0.0364(13) 0.0362(13) 0.0084(10) 0.0111(11) 0.0000(10)
C21 0.0418(13) 0.0416(13) 0.0389(14) 0.0150(11) 0.0051(11) 0.0080(11)
C22 0.0419(14) 0.0481(15) 0.0424(15) 0.0126(12) 0.0013(11) 0.0069(12)
C23 0.0293(11) 0.0412(13) 0.0449(15) 0.0116(11) 0.0099(10) 0.0100(10)
C24 0.0377(13) 0.0410(13) 0.0443(14) 0.0118(11) 0.0147(11) 0.0043(10)
C25 0.0331(13) 0.0490(15) 0.0507(16) 0.0092(12) 0.0052(11) 0.0002(11)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 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 C4 1.333(3) . ?
N1 C2 1.466(3) . ?
N1 H1A 0.87(3) . ?
N2 C23 1.344(3) . ?
N2 C21 1.444(3) . ?
N2 H2A 0.88(3) . ?
O1 C4 1.245(3) . ?
O2 C13 1.368(3) . ?
O2 C14 1.405(2) . ?
O3 C13 1.197(2) . ?
O4 C20 1.457(3) . ?
O4 C22 1.465(3) . ?
O5 C23 1.237(3) . ?
C1 C9 1.522(3) . ?
C1 C2 1.528(3) . ?
C1 C10 1.532(3) . ?
C1 C8 1.538(3) . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C4 C5 1.534(3) . ?
C5 C11 1.527(3) . ?
C5 C9 1.530(3) . ?
C5 C6 1.545(3) . ?
C6 C7 1.535(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 C13 1.523(3) . ?
C7 C8 1.535(3) . ?
C7 C12 1.544(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C14 C15 1.372(3) . ?
C14 C19 1.384(3) . ?
C15 C16 1.390(3) . ?
C15 H15A 0.9400 . ?
C16 C17 1.387(3) . ?
C16 C20 1.490(3) . ?
C17 C18 1.392(3) . ?
C17 H17A 0.9400 . ?
C18 C19 1.384(3) . ?
C18 H18A 0.9400 . ?
C19 H19A 0.9400 . ?
C20 C21 1.561(3) . ?
C20 H20A 0.9900 . ?
C21 C22 1.545(3) . ?
C21 H21A 0.9900 . ?
C22 C25 1.493(4) . ?
C22 H22A 0.9900 . ?
C23 C24 1.502(3) . ?
C24 C25 1.524(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O5 0.87(3) 2.15(3) 3.017(3) 176(2) .
N2 H2A O1 0.88(3) 2.06(3) 2.926(3) 167(2) .
|
1100585.cif | #------------------------------------------------------------------------------
#$Date: 2016-02-25 10:53:46 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176945 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100585.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100585
loop_
_publ_author_name
'Bach, Thorsten'
'Schr\"oder, J\"urgen'
'Harms, Klaus'
_publ_section_title
;
Diastereoselective photocycloaddition of an axial chiral enamide
;
_journal_coden_ASTM TELEAY
_journal_issue 51
_journal_name_full 'Tetrahedron Letters'
_journal_page_first 9003
_journal_page_last 9004
_journal_paper_doi 10.1016/s0040-4039(99)01933-4
_journal_volume 40
_journal_year 1999
_chemical_formula_sum 'C21 H25 N O2'
_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 101.617(4)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.5303(4)
_cell_length_b 11.7446(8)
_cell_length_c 14.8819(6)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_original_formula_sum 'C21 H25 N1 O2'
_cod_database_code 1100585
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,1/2+z
3 -x,-y,-z
4 -1/2-x,-1/2+y,-1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.75775(9) 0.48466(9) 0.19860(7)
O2 O 0.54781(10) 0.65524(9) 0.38962(6)
C1 C 0.46034(13) 0.64095(11) 0.32247(9)
C2 C 0.70197(12) 0.49432(12) 0.27987(9)
H1 H 0.76910 0.51420 0.33440
C3 C 0.62600(12) 0.60194(11) 0.23829(9)
H2 H 0.67320 0.67140 0.26380
C4 C 0.66814(13) 0.56745(14) 0.15011(10)
H3 H 0.59830 0.53360 0.10440
H4 H 0.71060 0.62900 0.12280
C5 C 0.62873(12) 0.38986(11) 0.29719(9)
C6 C 0.59824(13) 0.30583(12) 0.23106(10)
H5 H 0.62300 0.31450 0.17420
C7 C 0.53140(14) 0.20896(13) 0.24806(11)
H6 H 0.51110 0.15240 0.20270
C8 C 0.49452(14) 0.19526(13) 0.33149(11)
H7 H 0.44930 0.12950 0.34290
C9 C 0.52430(14) 0.27837(14) 0.39782(10)
H8 H 0.49910 0.26940 0.45450
C10 C 0.59133(13) 0.37527(13) 0.38111(9)
H9 H 0.61170 0.43150 0.42670
N1 N 0.48858(9) 0.61396(9) 0.23973(7)
C11 C 0.32033(14) 0.65304(15) 0.32823(10)
H10 H 0.31420 0.67620 0.38980
H11 H 0.27660 0.58060 0.31400
H12 H 0.27970 0.71010 0.28470
C12 C 0.38917(11) 0.59903(10) 0.15828(8)
C13 C 0.33112(12) 0.49192(11) 0.14729(9)
H13 H 0.35900 0.43520 0.19140
C14 C 0.23333(13) 0.46750(12) 0.07287(10)
H14 H 0.19380 0.39540 0.06670
C15 C 0.19501(13) 0.55057(12) 0.00815(9)
H15 H 0.12960 0.53500 -0.04340
C16 C 0.25209(12) 0.65670(12) 0.01852(9)
H16 H 0.22420 0.71190 -0.02690
C17 C 0.35018(11) 0.68608(10) 0.09398(8)
C18 C 0.40463(13) 0.80889(11) 0.09698(9)
C19? C 0.4935(6) 0.8478(6) 0.1811(6)
H17? H 0.57410 0.80560 0.18880
H18? H 0.45380 0.83490 0.23360
H19? H 0.51080 0.92840 0.17600
C20? C 0.2883(6) 0.8907(5) 0.0794(5)
H20? H 0.23240 0.87250 0.02110
H21? H 0.31910 0.96840 0.07810
H22? H 0.24000 0.88280 0.12810
C21? C 0.4745(10) 0.8195(4) 0.0150(6)
H23? H 0.41270 0.80660 -0.04190
H24? H 0.54320 0.76330 0.02120
H25? H 0.51110 0.89520 0.01440
C22 C 0.4312(12) 0.8605(5) 0.1956(4)
H26 H 0.35300 0.85610 0.22050
H27 H 0.45720 0.93950 0.19310
H28 H 0.50000 0.81790 0.23460
C23 C 0.3123(6) 0.8924(6) 0.0393(6)
H29 H 0.30780 0.87650 -0.02520
H30 H 0.34360 0.96940 0.05290
H31 H 0.22680 0.88460 0.05350
C24 C 0.5330(5) 0.8096(5) 0.0646(7)
H32 H 0.52110 0.77510 0.00420
H33 H 0.59710 0.76680 0.10730
H34 H 0.56250 0.88750 0.06150
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
|
1100586.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-07 02:40:00 +0200 (Mon, 07 Mar 2016) $
#$Revision: 177973 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100586.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100586
loop_
_publ_author_name
'Krieger, Matthias'
'Geiseler, Gertraud'
'Harms, Klaus'
'Merle, Jan'
'Massa, Werner'
'Dehnicke, Kurt'
_publ_section_title
;
Die Kristallstrukturen der Triarylzinkate
[Mg~2~Br~3~(THF)~6~][ZnPh~3~] und [MgBr(THF)~5~][ZnMes~3~]
;
_journal_coden_ASTM ZAACAB
_journal_issue 9
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 1387
_journal_page_last 1388
_journal_paper_doi
10.1002/(sici)1521-3749(199809)624:9<1387::aid-zaac1387>3.0.co;2-m
_journal_volume 624
_journal_year 1998
_chemical_formula_sum 'C49 H71 Br3 Mg2 O6 Zn'
_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 100.33(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 18.388(7)
_cell_length_b 15.367(3)
_cell_length_c 18.609(5)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_original_formula_sum 'C49 H71 Br3 Mg2 O6 Zn1'
_cod_database_code 1100586
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 0.22284(7) 0.56160(8) 0.16375(7)
Br1 Br 0.13114(5) 0.02290(6) 0.00044(5)
Br2 Br 0.32911(5) 0.02547(6) 0.06515(5)
Br3 Br 0.20683(5) 0.08391(5) 0.19080(5)
Mg1 Mg 0.21876(14) -0.06063(17) 0.11080(16)
Mg2 Mg 0.22479(14) 0.14628(17) 0.05871(15)
O1 O 0.1331(3) -0.1138(4) 0.1543(3)
C1 C 0.0580(5) -0.0857(8) 0.1324(7)
H1 H 0.03870 -0.10350 0.08200
H2 H 0.05440 -0.02220 0.13570
C2 C 0.0163(7) -0.1288(8) 0.1841(8)
H3 H -0.02610 -0.09340 0.19150
H4 H -0.00150 -0.18630 0.16600
C3 C 0.0701(7) -0.1363(12) 0.2515(7)
H5 H 0.05770 -0.18490 0.28120
H6 H 0.07180 -0.08260 0.28020
C4 C 0.1416(6) -0.1517(8) 0.2282(6)
H7 H 0.18190 -0.12310 0.26150
H8 H 0.15210 -0.21410 0.22700
O2 O 0.2953(3) -0.1183(4) 0.1908(4)
C5 C 0.3442(6) -0.0717(7) 0.2484(6)
H9 H 0.37390 -0.03010 0.22600
H10 H 0.31420 -0.03860 0.27730
H11? H 0.35940 -0.01550 0.23100
H12? H 0.32080 -0.06230 0.29110
C6 C 0.392(3) -0.128(3) 0.2953(19)
H13 H 0.44380 -0.11250 0.29500
H14 H 0.38300 -0.12300 0.34550
C7? C 0.404(3) -0.130(4) 0.264(3)
H15? H 0.44730 -0.10370 0.24790
H16? H 0.41680 -0.13790 0.31710
C8 C 0.377(3) -0.212(4) 0.268(4)
H17 H 0.36570 -0.24960 0.30780
H18 H 0.42090 -0.23590 0.25240
C9? C 0.390(5) -0.208(5) 0.232(4)
H19? H 0.43180 -0.22640 0.20950
H20? H 0.38160 -0.25130 0.26770
C10 C 0.311(3) -0.214(3) 0.204(4)
H21 H 0.32470 -0.24170 0.16080
H22 H 0.26850 -0.24420 0.21700
C11? C 0.332(3) -0.199(4) 0.183(4)
H23? H 0.29860 -0.24700 0.18660
H24? H 0.34640 -0.20070 0.13480
O3 O 0.2230(3) -0.1650(4) 0.0418(4)
C12 C 0.1651(7) -0.2241(7) 0.0176(7)
H25 H 0.11720 -0.19570 0.01630
H26 H 0.16840 -0.27400 0.05090
C13 C 0.1723(7) -0.2535(7) -0.0562(7)
H27 H 0.16050 -0.31550 -0.06260
H28 H 0.13930 -0.22030 -0.09370
C14 C 0.2485(9) -0.2373(10) -0.0602(9)
H29? H 0.25400 -0.18730 -0.09150
H30? H 0.27220 -0.28840 -0.07750
H31 H 0.28020 -0.28450 -0.03720
H32 H 0.25510 -0.23130 -0.11110
C15? C 0.2820(14) -0.216(3) 0.029(3)
H33? H 0.28790 -0.26870 0.05920
H34? H 0.32850 -0.18330 0.03620
C16 C 0.2647(12) -0.1603(16) -0.0227(14)
H35 H 0.24780 -0.11040 -0.05410
H36 H 0.31800 -0.15490 -0.00520
O4 O 0.2309(3) 0.1848(4) -0.0480(3)
C17 C 0.2574(6) 0.1276(8) -0.0997(6)
H37 H 0.24130 0.06770 -0.09330
H38 H 0.31160 0.12850 -0.09160
C18 C 0.2261(9) 0.1595(9) -0.1758(7)
H39 H 0.26480 0.16390 -0.20570
H40 H 0.18700 0.12070 -0.20020
C19 C 0.1970(9) 0.2438(10) -0.1633(6)
H41 H 0.15000 0.25290 -0.19670
H42 H 0.23170 0.28910 -0.17260
C20 C 0.1857(8) 0.2492(8) -0.0885(6)
H43 H 0.19950 0.30710 -0.06850
H44 H 0.13370 0.23880 -0.08600
O5 O 0.3052(3) 0.2355(4) 0.1007(3)
C21 C 0.3511(6) 0.2287(7) 0.1720(6)
H45 H 0.37480 0.17140 0.17830
H46 H 0.32140 0.23660 0.21030
C22 C 0.4069(10) 0.2977(13) 0.1758(9)
H47 H 0.40340 0.33720 0.21640
H48 H 0.45660 0.27220 0.18410
C23 C 0.3950(8) 0.3421(12) 0.1121(8)
H49 H 0.44110 0.34580 0.09280
H50 H 0.37890 0.40140 0.12060
C24 C 0.3376(7) 0.2982(8) 0.0581(7)
H51 H 0.30050 0.33990 0.03470
H52 H 0.35970 0.26920 0.02030
O6 O 0.1454(3) 0.2401(3) 0.0668(3)
C25 C 0.0674(5) 0.2263(8) 0.0479(7)
H53 H 0.05170 0.17840 0.07630
H54 H 0.05290 0.21310 -0.00430
C26 C 0.0344(6) 0.3116(9) 0.0666(8)
H55 H 0.03400 0.35430 0.02740
H56 H -0.01610 0.30350 0.07520
C27 C 0.0841(6) 0.3388(7) 0.1336(7)
H57 H 0.07170 0.30950 0.17660
H58 H 0.08230 0.40190 0.14050
C28 C 0.1589(5) 0.3103(6) 0.1194(6)
H59 H 0.18400 0.35880 0.09980
H60 H 0.19000 0.29020 0.16470
C29 C 0.2111(7) 0.5342(6) 0.0558(6)
C30 C 0.2716(8) 0.5302(8) 0.0177(7)
H61 H 0.31960 0.54250 0.04290
C31 C 0.2607(10) 0.5075(9) -0.0594(8)
H62 H 0.30140 0.50310 -0.08320
C32 C 0.1930(12) 0.4931(8) -0.0959(8)
H63 H 0.18660 0.47840 -0.14570
C33 C 0.133(1) 0.4987(9) -0.0639(8)
H64 H 0.08520 0.49110 -0.09100
C34 C 0.1444(8) 0.5162(7) 0.0115(6)
H65 H 0.10240 0.51570 0.03380
C35 C 0.3201(5) 0.5594(6) 0.2309(6)
C36 C 0.3266(6) 0.5535(8) 0.3076(6)
H66 H 0.28250 0.55140 0.32640
C37 C 0.3921(6) 0.5506(10) 0.3574(7)
H67 H 0.39200 0.54420 0.40760
C38 C 0.4563(6) 0.5574(8) 0.3320(7)
H68 H 0.50170 0.55820 0.36460
C39 C 0.4546(6) 0.5629(8) 0.2594(8)
H69 H 0.49950 0.56550 0.24210
C40 C 0.3895(6) 0.5649(8) 0.2097(7)
H70 H 0.39150 0.57020 0.15980
C41 C 0.1303(5) 0.5886(6) 0.2023(6)
C42 C 0.0673(6) 0.6189(6) 0.1566(6)
H71 H 0.06930 0.62950 0.10720
C43 C 0.0025(6) 0.6340(7) 0.1811(7)
H72 H -0.03920 0.65400 0.14840
C44 C -0.0022(6) 0.6199(7) 0.2548(8)
H73 H -0.04680 0.63020 0.27140
C45 C 0.0577(5) 0.5915(7) 0.3013(6)
H74 H 0.05570 0.58230 0.35090
C46 C 0.1214(5) 0.5762(7) 0.2756(6)
H75 H 0.16240 0.55600 0.30900
C47 C 0.4864(10) 0.2666(11) 0.4381(11)
C48 C 0.4295(10) 0.2340(14) 0.3861(11)
H76 H 0.39550 0.27300 0.35750
C49 C 0.4219(12) 0.1447(15) 0.3755(12)
H77 H 0.38260 0.12220 0.33950
C50 C 0.4711(14) 0.0881(12) 0.4169(14)
H78 H 0.46580 0.02650 0.40950
C51 C 0.5281(12) 0.1208(14) 0.4689(13)
H79 H 0.56210 0.08170 0.49750
C52 C 0.5357(10) 0.2100(15) 0.4795(11)
H80 H 0.57510 0.23260 0.51550
C53 C 0.4947(18) 0.3629(12) 0.4496(18)
H81 H 0.53700 0.37460 0.48770
H82 H 0.45040 0.38610 0.46390
H83 H 0.50210 0.39040 0.40450
H84? H 0.45600 0.39280 0.41640
H85? H 0.54260 0.38130 0.44010
H86? H 0.49090 0.37700 0.49960
C54? C 0.4832(15) 0.1647(15) 0.4335(15)
C55? C 0.5286(15) 0.1909(19) 0.4980(15)
H87? H 0.55000 0.14840 0.53350
C56? C 0.5429(18) 0.279(2) 0.5112(19)
H88? H 0.57430 0.29690 0.55580
C57? C 0.512(2) 0.3404(16) 0.460(2)
H89? H 0.52180 0.40100 0.46890
C58? C 0.467(2) 0.3141(19) 0.395(2)
H90? H 0.44510 0.35660 0.35970
C59? C 0.4522(16) 0.226(2) 0.3821(15)
H91? H 0.42080 0.20810 0.33760
C60? C 0.468(2) 0.0699(17) 0.419(2)
H92? H 0.43550 0.06290 0.37230
H93? H 0.44390 0.04610 0.45740
H94? H 0.51380 0.03930 0.41890
H95? H 0.49330 0.03600 0.46010
H96? H 0.48490 0.05280 0.37500
H97? H 0.41500 0.05960 0.41350
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Br 1.21
Mg 1.11
O 0.68
Zn 1.45
|
1100587.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-07 02:40:00 +0200 (Mon, 07 Mar 2016) $
#$Revision: 177973 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100587.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100587
loop_
_publ_author_name
'Krieger, Matthias'
'Geiseler, Gertraud'
'Harms, Klaus'
'Merle, Jan'
'Massa, Werner'
'Dehnicke, Kurt'
_publ_section_title
;
Die Kristallstrukturen der Triarylzinkate
[Mg~2~Br~3~(THF)~6~][ZnPh~3~] und [MgBr(THF)~5~][ZnMes~3~]
;
_journal_coden_ASTM ZAACAB
_journal_issue 9
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first 1387
_journal_page_last 1388
_journal_paper_doi
10.1002/(sici)1521-3749(199809)624:9<1387::aid-zaac1387>3.0.co;2-m
_journal_volume 624
_journal_year 1998
_chemical_formula_sum 'C47 H73 Br Mg O5 Zn'
_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 19.8876(10)
_cell_length_b 20.0341(10)
_cell_length_c 23.7074(10)
_cod_original_formula_sum 'C47 H73 Br1 Mg1 O5 Zn1'
_cod_database_code 1100587
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
Zn1 Zn 0.79060(4) 0.17117(4) 0.42269(4)
Br1 Br 0.53043(4) 0.42749(5) 0.31301(4)
Mg1 Mg 0.40716(11) 0.40967(13) 0.28574(10)
O1 O 0.4044(3) 0.4944(2) 0.2308(2)
C1 C 0.8638(4) 0.2371(4) 0.4458(3)
O2 O 0.3039(2) 0.3989(2) 0.2672(2)
C2 C 0.8504(4) 0.3061(4) 0.4469(3)
O3 O 0.3973(2) 0.3220(3) 0.33366(19)
C3 C 0.8988(4) 0.3516(4) 0.4651(3)
H1 H 0.88810 0.39730 0.46520
O4 O 0.4319(2) 0.3513(2) 0.2144(2)
C4 C 0.9622(5) 0.3318(5) 0.4830(3)
C5 C 0.9755(4) 0.2643(5) 0.4810(3)
H2 H 1.01830 0.24920 0.49200
C6 C 0.9278(5) 0.2175(4) 0.4634(3)
C7 C 0.7497(4) 0.1083(4) 0.4801(3)
C8 C 0.7575(4) 0.0382(5) 0.4750(3)
C9 C 0.7277(4) -0.0048(4) 0.5126(3)
H3 H 0.73430 -0.05090 0.50770
C10 C 0.6887(4) 0.0162(5) 0.5574(4)
C11 C 0.6811(4) 0.0845(5) 0.5627(3)
H4 H 0.65490 0.10120 0.59260
C12 C 0.7104(4) 0.1295(4) 0.5258(3)
C13 C 0.7531(4) 0.1720(4) 0.3428(3)
C14 C 0.6888(4) 0.1983(4) 0.3310(3)
C15 C 0.6649(4) 0.2047(4) 0.2755(4)
H5 H 0.62230 0.22370 0.26930
C16 C 0.7020(4) 0.1840(4) 0.2303(3)
C17 C 0.7641(4) 0.1557(4) 0.2405(3)
H6 H 0.78980 0.13980 0.21010
C18 C 0.7897(4) 0.1501(4) 0.2956(3)
C19 C 0.3586(4) 0.5052(4) 0.1848(4)
H7 H 0.32200 0.53490 0.19650
H8 H 0.33920 0.46280 0.17230
C20 C 0.3982(5) 0.5364(4) 0.1381(4)
H9 H 0.37200 0.57150 0.11950
H10 H 0.41090 0.50290 0.10990
C21 C 0.4596(5) 0.5653(5) 0.1659(5)
H11 H 0.50060 0.54460 0.15100
H12 H 0.46200 0.61360 0.15980
C22 C 0.4513(4) 0.5498(4) 0.2272(4)
H13 H 0.49460 0.53750 0.24400
H14 H 0.43350 0.58870 0.24740
C23 C 0.2512(4) 0.4402(4) 0.2923(3)
H15 H 0.25640 0.48690 0.28090
H16 H 0.25300 0.43770 0.33360
C24 C 0.1863(4) 0.4121(5) 0.2707(4)
H17 H 0.16950 0.37680 0.29560
H18 H 0.15200 0.44700 0.26750
C25 C 0.2039(4) 0.3851(4) 0.2149(4)
H19 H 0.20400 0.42020 0.18620
H20 H 0.17260 0.34980 0.20350
C26 C 0.2731(4) 0.3578(4) 0.2239(3)
H21 H 0.27080 0.31110 0.23620
H22 H 0.29910 0.36000 0.18890
C27 C 0.4537(4) 0.2799(4) 0.3510(3)
H23 H 0.47780 0.29970 0.38300
H24 H 0.48540 0.27330 0.31980
C28 C 0.4210(4) 0.2152(4) 0.3675(3)
H25 H 0.41200 0.18740 0.33430
H26 H 0.44930 0.19010 0.39390
C29 C 0.3568(4) 0.2374(4) 0.3950(3)
H27 H 0.36440 0.25150 0.43410
H28 H 0.32290 0.20190 0.39450
C30 C 0.3362(4) 0.2954(4) 0.3582(3)
H29 H 0.30540 0.28040 0.32860
H30 H 0.31350 0.32960 0.38080
C31 C 0.4839(4) 0.3699(4) 0.1756(3)
H31 H 0.50740 0.40990 0.18880
H32 H 0.46520 0.37870 0.13820
C32 C 0.5306(4) 0.3117(4) 0.1739(4)
H33 H 0.56630 0.31640 0.20210
H34 H 0.55110 0.30720 0.13650
C33 C 0.4864(4) 0.2524(4) 0.1870(4)
H35 H 0.48230 0.22330 0.15400
H36 H 0.50510 0.22650 0.21840
C34 C 0.4190(3) 0.2814(4) 0.2027(3)
H37 H 0.38700 0.27660 0.17160
H38 H 0.40070 0.25910 0.23610
C35 C 0.7829(4) 0.3317(4) 0.4293(3)
H39 H 0.76530 0.30410 0.39910
H40 H 0.78720 0.37740 0.41610
H41 H 0.75230 0.33030 0.46120
C36 C 1.0139(4) 0.3829(4) 0.5018(4)
H42 H 1.05830 0.36900 0.48950
H43 H 1.01330 0.38650 0.54260
H44 H 1.00330 0.42600 0.48540
C37 C 0.9471(4) 0.1446(4) 0.4622(3)
H45 H 0.90940 0.11790 0.47510
H46 H 0.98530 0.13730 0.48680
H47 H 0.95880 0.13180 0.42400
C38 C 0.7986(4) 0.0106(4) 0.4263(3)
H48 H 0.80040 -0.03760 0.42900
H49 H 0.84380 0.02860 0.42800
H50 H 0.77780 0.02330 0.39090
C39 C 0.6549(4) -0.0326(4) 0.5969(3)
H51 H 0.63060 -0.06570 0.57510
H52 H 0.62390 -0.00890 0.62120
H53 H 0.68880 -0.05470 0.61980
C40 C 0.6983(4) 0.2037(4) 0.5338(3)
H54 H 0.73880 0.22820 0.52390
H55 H 0.68690 0.21250 0.57290
H56 H 0.66160 0.21800 0.50970
C41 C 0.6432(4) 0.2219(4) 0.3783(3)
H57 H 0.59700 0.22230 0.36520
H58 H 0.65610 0.26670 0.38950
H59 H 0.64730 0.19200 0.41020
C42 C 0.6771(4) 0.1965(4) 0.1706(3)
H60 H 0.70570 0.17300 0.14410
H61 H 0.67840 0.24390 0.16270
H62 H 0.63130 0.18040 0.16700
C43 C 0.8580(4) 0.1177(4) 0.3028(3)
H63 H 0.88080 0.13740 0.33500
H64 H 0.88460 0.12490 0.26910
H65 H 0.85240 0.07020 0.30900
O5 O 0.3778(2) 0.4657(3) 0.3571(2)
C44 C 0.3690(6) 0.5361(5) 0.3579(4)
H66 H 0.34820 0.56100 0.32910
C45 C 0.3948(6) 0.5624(5) 0.4062(5)
H67 H 0.35940 0.58550 0.42720
H68 H 0.43000 0.59480 0.39700
C46 C 0.4237(5) 0.5070(4) 0.4415(3)
H69 H 0.40870 0.51030 0.48070
H70 H 0.47290 0.50730 0.44040
C47 C 0.3956(4) 0.4453(4) 0.4133(3)
H71 H 0.42940 0.40970 0.41230
H72 H 0.35600 0.42900 0.43370
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Br 1.21
Mg 1.10
O 0.68
Zn 1.45
|
1100588.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 12:04:07 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177446 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100588.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100588
loop_
_publ_author_name
'Hoffmann, Reinhard W.'
'Koberstein, Ralf'
'Harms, Klaus'
_publ_section_title
;
Chiral organometallic reagents. Part XXIII. On the stereochemistry of the
carbolithiation reaction of vinyl sulfides
;
_journal_coden_ASTM JCPKBH
_journal_issue 2
_journal_name_full
;
Journal of the Chemical Society, Perkin Transactions 2:
Physical Organic Chemistry (1972-1999)
;
_journal_page_first 183
_journal_page_last 192
_journal_paper_doi 10.1039/a808116f
_journal_year 1999
_chemical_formula_sum 'C26 H38 S Sn'
_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 90.768(11)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 10.667(2)
_cell_length_b 29.670(4)
_cell_length_c 15.9184(19)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_original_formula_sum 'C26 H38 S1 Sn1'
_cod_database_code 1100588
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
Sn1 Sn -0.15852(3) 0.11790(1) -0.18625(2)
S1 S 0.12141(9) 0.10308(4) -0.23366(6)
C1 C -0.0242(3) 0.11743(14) -0.2904(3)
H1 H -0.01610 0.14880 -0.31080
C2 C -0.0456(3) 0.08709(14) -0.3672(2)
H2 H 0.03820 0.07700 -0.38550
C3 C -0.1095(3) 0.10989(14) -0.4446(2)
C4 C -0.1400(4) 0.06788(17) -0.5006(3)
H3 H -0.21630 0.07320 -0.53400
H4 H -0.07080 0.06190 -0.53890
C5 C -0.1582(5) 0.02815(17) -0.4418(3)
H5 H -0.10410 0.00300 -0.45810
H6 H -0.24560 0.01790 -0.44400
C6 C -0.1238(4) 0.04430(16) -0.3534(3)
H7 H -0.07470 0.02140 -0.32320
H8 H -0.19920 0.05110 -0.32130
C7 C -0.2332(4) 0.13220(18) -0.4197(3)
H9 H -0.27350 0.14500 -0.46920
H10 H -0.21630 0.15590 -0.37910
H11 H -0.28780 0.10980 -0.39500
C8 C -0.0205(3) 0.14295(14) -0.4866(2)
C9 C 0.0935(4) 0.12800(15) -0.5184(3)
H12 H 0.11380 0.09720 -0.51450
C10 C 0.1768(4) 0.15699(19) -0.5551(3)
H13 H 0.25300 0.14580 -0.57540
C11 C 0.1506(5) 0.2014(2) -0.5625(3)
H14 H 0.20780 0.22090 -0.58820
C12 C 0.0390(6) 0.21759(18) -0.5317(3)
H15 H 0.02020 0.24850 -0.53600
C13 C -0.0458(4) 0.18825(17) -0.4944(3)
H16 H -0.12190 0.19960 -0.47410
C14 C 0.2405(3) 0.11593(14) -0.3086(2)
C15 C 0.3022(3) 0.08007(15) -0.3486(3)
C16 C 0.3952(4) 0.09027(18) -0.4074(3)
C17 C 0.4239(4) 0.13432(18) -0.4222(3)
H17 H 0.48740 0.14070 -0.46090
C18 C 0.3649(4) 0.17039(16) -0.3835(3)
C19 C 0.2711(4) 0.16104(15) -0.3249(3)
C20 C 0.2706(4) 0.03152(16) -0.3310(3)
H18 H 0.24990 0.01630 -0.38330
H19 H 0.19950 0.03010 -0.29380
H20 H 0.34220 0.01680 -0.30450
C21 C 0.4639(4) 0.05341(19) -0.4530(3)
H21 H 0.52300 0.06670 -0.49160
H22 H 0.40410 0.03510 -0.48420
H23 H 0.50870 0.03470 -0.41260
C22 C 0.4017(5) 0.2180(2) -0.4043(4)
H24 H 0.44370 0.23150 -0.35610
H25 H 0.32720 0.23530 -0.41840
H26 H 0.45780 0.21780 -0.45170
C23 C 0.2042(4) 0.19981(16) -0.2835(3)
H27 H 0.26520 0.22200 -0.26460
H28 H 0.15790 0.18880 -0.23570
H29 H 0.14670 0.21360 -0.32360
Sn2 Sn -0.65817(3) 0.11405(1) -0.00703(2)
S2 S -0.37018(9) 0.11101(4) 0.03378(7)
C24 C -0.5142(3) 0.11952(14) 0.0930(2)
H30 H -0.51410 0.15120 0.11280
C25 C -0.5206(4) 0.08936(14) 0.1708(2)
H31 H -0.43290 0.08430 0.18960
C26 C -0.5896(4) 0.11019(15) 0.2469(2)
C27 C -0.6029(5) 0.06763(19) 0.3040(3)
H32 H -0.52870 0.06430 0.34040
H33 H -0.67690 0.07040 0.33940
C28 C -0.6158(5) 0.02775(19) 0.2467(3)
H34 H -0.70260 0.01690 0.24610
H35 H -0.56110 0.00320 0.26610
C29 C -0.5786(5) 0.04283(16) 0.1593(3)
H36 H -0.65230 0.04430 0.12200
H37 H -0.51780 0.02190 0.13530
C30 C -0.7200(4) 0.12700(19) 0.2210(3)
H38 H -0.71220 0.14970 0.17760
H39 H -0.76100 0.13990 0.26930
H40 H -0.76940 0.10200 0.19950
C31 C -0.5111(4) 0.14671(16) 0.2887(2)
C32 C -0.3914(4) 0.13733(18) 0.3209(3)
H41 H -0.35980 0.10780 0.31730
C33 C -0.3186(5) 0.1706(3) 0.3580(3)
H42 H -0.23810 0.16350 0.37870
C34 C -0.3615(7) 0.2134(3) 0.3649(4)
H43 H -0.31160 0.23570 0.39080
C35 C -0.4790(7) 0.2241(2) 0.3336(4)
H44 H -0.50940 0.25370 0.33780
C36 C -0.5518(5) 0.1911(2) 0.2963(3)
H45 H -0.63160 0.19890 0.27510
C37 C -0.2496(3) 0.12597(14) 0.1081(2)
C38 C -0.1799(4) 0.09130(14) 0.1474(3)
C39 C -0.0901(3) 0.10268(15) 0.2079(3)
C40 C -0.0693(4) 0.14754(16) 0.2267(3)
H46 H -0.00910 0.15490 0.26810
C41 C -0.1343(4) 0.18239(15) 0.1867(3)
C42 C -0.2271(4) 0.17148(15) 0.1274(3)
C43 C -0.1987(4) 0.04233(16) 0.1255(3)
H47 H -0.12120 0.03000 0.10420
H48 H -0.26420 0.03960 0.08290
H49 H -0.22290 0.02580 0.17540
C44 C -0.0178(4) 0.06673(17) 0.2562(3)
H50 H 0.03130 0.04900 0.21740
H51 H -0.07620 0.04720 0.28500
H52 H 0.03760 0.08100 0.29700
C45 C -0.1063(5) 0.23052(17) 0.2107(4)
H53 H -0.04970 0.23100 0.25900
H54 H -0.18370 0.24580 0.22480
H55 H -0.06730 0.24580 0.16390
C46 C -0.3005(4) 0.20902(16) 0.0865(3)
H56 H -0.24330 0.23230 0.06780
H57 H -0.35830 0.22170 0.12670
H58 H -0.34730 0.19730 0.03860
C47 C -0.1439(5) 0.05493(18) -0.1216(3)
H59 H -0.13800 0.06030 -0.06160
H60 H -0.06950 0.03910 -0.13990
H61 H -0.21750 0.03680 -0.13400
C48 C -0.0967(5) 0.17161(18) -0.1066(3)
H62 H -0.12610 0.16650 -0.05000
H63 H -0.13010 0.19990 -0.12750
H64 H -0.00580 0.17280 -0.10600
C49 C -0.6007(5) 0.0634(2) -0.0922(4)
H65 H -0.64540 0.06710 -0.14530
H66 H -0.61910 0.03390 -0.06900
H67 H -0.51130 0.06600 -0.10140
C50 C -0.3493(5) 0.1326(3) -0.2195(4)
H68 H -0.39810 0.13580 -0.16880
H69 H -0.38340 0.10830 -0.25340
H70 H -0.35280 0.16050 -0.25120
C51 C -0.6549(7) 0.1783(2) -0.0656(4)
H71 H -0.66110 0.17460 -0.12610
H72 H -0.57700 0.19350 -0.05120
H73 H -0.72500 0.19610 -0.04630
C52 C -0.8471(5) 0.0975(3) 0.0250(4)
H74 H -0.89720 0.09420 -0.02590
H75 H -0.88170 0.12130 0.05930
H76 H -0.84780 0.06940 0.05620
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
S 1.02
Sn 1.46
|
1100589.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 12:04:07 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177446 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100589.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100589
loop_
_publ_author_name
'Hoffmann, Reinhard W.'
'Koberstein, Ralf'
'Harms, Klaus'
_publ_section_title
;
Chiral organometallic reagents. Part XXIII. On the stereochemistry of the
carbolithiation reaction of vinyl sulfides
;
_journal_coden_ASTM JCPKBH
_journal_issue 2
_journal_name_full
;
Journal of the Chemical Society, Perkin Transactions 2:
Physical Organic Chemistry (1972-1999)
;
_journal_page_first 183
_journal_page_last 192
_journal_paper_doi 10.1039/a808116f
_journal_year 1999
_chemical_formula_sum 'C24 H32 S'
_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 112.21(1)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 39.963(4)
_cell_length_b 6.056(1)
_cell_length_c 18.185(2)
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_original_formula_sum 'C24 H32 S1'
_cod_database_code 1100589
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 x,-y,1/2+z
4 1/2+x,1/2-y,1/2+z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 -x,y,-1/2-z
8 -1/2-x,-1/2+y,-1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.09649(2) 0.24450(13) 0.05209(5)
C1 C 0.13177(7) 0.0413(5) 0.05952(16)
H1 H 0.1194(7) -0.095(5) 0.0283(16)
C2 C 0.15393(6) 0.1469(5) 0.01562(15)
H2 H 0.1631(8) 0.296(5) 0.0417(17)
C3 C 0.18630(6) 0.0110(4) 0.01140(14)
C4 C 0.19300(8) 0.1345(6) -0.05596(17)
H3 H 0.2063(9) 0.052(6) -0.082(2)
H4 H 0.2046(9) 0.281(6) -0.035(2)
C5 C 0.15594(10) 0.1851(10) -0.1179(2)
H5 H 0.1585(13) 0.312(9) -0.143(3)
H6 H 0.1480(11) 0.065(7) -0.153(2)
C6 C 0.13100(9) 0.2017(6) -0.07188(17)
H7 H 0.1106(9) 0.102(5) -0.0928(17)
H8 H 0.1207(9) 0.349(6) -0.073(2)
C7 C 0.15374(9) -0.0155(7) 0.14530(19)
H9 H 0.1715(9) -0.130(6) 0.1467(17)
H10 H 0.1390(9) -0.078(6) 0.172(2)
H11 H 0.1657(11) 0.127(8) 0.175(2)
C8 C 0.22101(6) 0.0182(4) 0.08540(13)
C9 C 0.24534(7) -0.1563(5) 0.10491(16)
H12 H 0.2397(7) -0.286(5) 0.0713(17)
C10 C 0.27820(8) -0.1434(6) 0.16846(17)
H13 H 0.2920(9) -0.269(5) 0.1751(19)
C11 C 0.28776(7) 0.0418(6) 0.21438(16)
H14 H 0.3122(8) 0.046(5) 0.2613(18)
C12 C 0.26406(8) 0.2153(6) 0.19638(18)
H15 H 0.2688(8) 0.346(6) 0.2238(18)
C13 C 0.23177(8) 0.2048(5) 0.13300(17)
H16 H 0.2169(9) 0.322(6) 0.1241(18)
C14 C 0.17436(10) -0.2245(5) -0.0146(2)
H17 H 0.1707(9) -0.312(6) 0.031(2)
H18 H 0.1525(10) -0.226(5) -0.054(2)
H19 H 0.1898(9) -0.299(6) -0.0327(19)
C15 C 0.07450(6) 0.1321(5) 0.11181(16)
C16 C 0.05157(6) -0.0524(5) 0.08524(16)
C17 C 0.03375(7) -0.1305(6) 0.13241(19)
C18 C 0.03837(8) -0.0238(7) 0.2023(2)
H20 H 0.0264(10) -0.087(6) 0.236(2)
C19 C 0.05991(8) 0.1609(7) 0.22841(18)
C20 C 0.07885(7) 0.2383(5) 0.18378(18)
C21 C 0.04599(11) -0.1632(8) 0.0077(2)
H21 H 0.0210(11) -0.190(6) -0.023(2)
H22 H 0.0522(12) -0.065(8) -0.029(3)
H23 H 0.0572(13) -0.292(9) 0.016(3)
C22 C 0.00935(12) -0.3288(9) 0.1081(4)
H24 H -0.0138(14) -0.297(8) 0.056(3)
H25 H 0.0232(13) -0.469(10) 0.105(3)
H26 H 0.0017(16) -0.364(10) 0.148(4)
C23 C 0.06152(17) 0.2722(13) 0.3040(3)
H27 H 0.0887(16) 0.280(8) 0.339(3)
H28 H 0.0520(15) 0.408(10) 0.295(3)
H29 H 0.0462(15) 0.219(9) 0.328(3)
C24 C 0.10357(12) 0.4333(9) 0.2135(3)
H30 H 0.0946(15) 0.555(11) 0.227(3)
H31 H 0.1250(15) 0.397(9) 0.262(3)
H32 H 0.1116(15) 0.488(10) 0.176(3)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
S 1.02
|
1100590.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 12:04:07 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177446 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100590.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100590
loop_
_publ_author_name
'Hoffmann, Reinhard W.'
'Koberstein, Ralf'
'Harms, Klaus'
_publ_section_title
;
Chiral organometallic reagents. Part XXIII. On the stereochemistry of the
carbolithiation reaction of vinyl sulfides
;
_journal_coden_ASTM JCPKBH
_journal_issue 2
_journal_name_full
;
Journal of the Chemical Society, Perkin Transactions 2:
Physical Organic Chemistry (1972-1999)
;
_journal_page_first 183
_journal_page_last 192
_journal_paper_doi 10.1039/a808116f
_journal_year 1999
_chemical_formula_sum 'C30 H36 O S'
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 77.56(1)
_cell_angle_beta 67.20(1)
_cell_angle_gamma 81.25(1)
_cell_formula_units_Z 2
_cell_length_a 10.621(1)
_cell_length_b 10.918(1)
_cell_length_c 11.842(1)
_cod_original_formula_sum 'C30 H36 O1 S1'
_cod_database_code 1100590
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.38919(5) 0.73517(4) 0.19399(4)
O1 O 0.36539(14) 0.98694(13) 0.00683(12)
H1 H 0.430(3) 0.934(3) 0.004(3)
C1 C 0.24590(17) 0.92959(16) 0.09401(16)
H2 H 0.234(2) 0.859(2) 0.0610(18)
C2 C 0.26335(18) 0.87341(16) 0.21911(16)
H3 H 0.1757(19) 0.8446(17) 0.2790(17)
C3 C 0.31540(18) 0.96443(16) 0.27145(16)
H4 H 0.407(2) 0.9857(18) 0.2100(18)
C4 C 0.32818(19) 0.91688(18) 0.40146(17)
C5 C 0.3474(2) 1.0428(2) 0.4309(2)
H5 H 0.334(2) 1.034(2) 0.519(2)
H6 H 0.439(2) 1.070(2) 0.3755(19)
C6 C 0.2465(3) 1.1399(2) 0.3904(2)
H7 H 0.156(3) 1.146(2) 0.462(2)
H8 H 0.286(3) 1.225(3) 0.357(3)
C7 C 0.2247(2) 1.08998(18) 0.2876(2)
H9 H 0.249(2) 1.152(2) 0.207(2)
H10 H 0.128(2) 1.0730(19) 0.3156(19)
C8 C 0.45214(19) 0.82506(17) 0.40161(16)
C9 C 0.4435(3) 0.7237(2) 0.4977(2)
H11 H 0.355(2) 0.705(2) 0.563(2)
C10 C 0.5586(3) 0.6445(3) 0.5003(2)
H12 H 0.548(3) 0.576(3) 0.566(3)
C11 C 0.6841(3) 0.6644(2) 0.4078(2)
H13 H 0.763(3) 0.607(3) 0.408(3)
C12 C 0.6953(2) 0.7642(2) 0.3115(2)
H14 H 0.784(3) 0.777(2) 0.242(2)
C13 C 0.5807(2) 0.8436(2) 0.30913(19)
H15 H 0.592(2) 0.915(2) 0.240(2)
C14 C 0.12123(18) 1.02078(16) 0.10218(16)
C15 C 0.1321(2) 1.13986(18) 0.03010(19)
H16 H 0.217(2) 1.168(2) -0.0190(19)
C16 C 0.0143(3) 1.2178(2) 0.0335(2)
H17 H 0.027(2) 1.299(2) -0.023(2)
C17 C -0.1129(2) 1.1781(2) 0.1087(2)
H18 H -0.198(3) 1.234(3) 0.115(3)
C18 C -0.1249(2) 1.0596(2) 0.1809(2)
H19 H -0.213(3) 1.029(2) 0.238(2)
C19 C -0.0078(2) 0.98113(19) 0.17619(19)
H20 H -0.016(2) 0.895(2) 0.227(2)
C20 C 0.31250(18) 0.63678(15) 0.13931(16)
C21 C 0.36698(19) 0.62569(16) 0.01234(17)
C22 C 0.3057(2) 0.54634(17) -0.02733(18)
C23 C 0.1959(2) 0.48233(19) 0.0580(2)
H21 H 0.156(2) 0.428(2) 0.031(2)
C24 C 0.1431(2) 0.49026(18) 0.1833(2)
C25 C 0.20299(19) 0.56748(16) 0.22556(17)
C26 C 0.4862(2) 0.6959(2) -0.0814(2)
H22 H 0.536(3) 0.732(3) -0.038(3)
H23 H 0.554(3) 0.644(3) -0.138(2)
H24 H 0.456(3) 0.773(3) -0.134(3)
C27 C 0.3567(3) 0.5315(3) -0.1621(2)
H25 H 0.302(4) 0.476(4) -0.172(3)
H26 H 0.358(3) 0.607(3) -0.215(3)
H27 H 0.453(3) 0.499(3) -0.192(3)
C28 C 0.0246(3) 0.4143(3) 0.2707(3)
H28 H -0.054(3) 0.468(3) 0.315(3)
H29 H 0.000(3) 0.365(3) 0.228(3)
H30 H 0.045(3) 0.351(3) 0.337(3)
C29 C 0.1500(3) 0.5731(2) 0.3624(2)
H31 H 0.128(3) 0.492(3) 0.415(3)
H32 H 0.066(3) 0.631(3) 0.387(3)
H33 H 0.221(3) 0.608(3) 0.384(3)
C30 C 0.1935(2) 0.8663(2) 0.49634(19)
H34 H 0.180(2) 0.781(3) 0.483(2)
H35 H 0.114(3) 0.924(2) 0.492(2)
H36 H 0.183(2) 0.859(2) 0.584(2)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
S 1.02
|
1100591.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-04 12:04:07 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177446 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100591.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100591
loop_
_publ_author_name
'Hoffmann, Reinhard W.'
'Koberstein, Ralf'
'Harms, Klaus'
_publ_section_title
;
Chiral organometallic reagents. Part XXIII. On the stereochemistry of the
carbolithiation reaction of vinyl sulfides
;
_journal_coden_ASTM JCPKBH
_journal_issue 2
_journal_name_full
;
Journal of the Chemical Society, Perkin Transactions 2:
Physical Organic Chemistry (1972-1999)
;
_journal_page_first 183
_journal_page_last 192
_journal_paper_doi 10.1039/a808116f
_journal_year 1999
_chemical_formula_sum 'C30 H36 O S'
_space_group_IT_number 61
_symmetry_cell_setting orthorhombic
_symmetry_Int_Tables_number 61
_symmetry_space_group_name_Hall '-P 2ac 2ab'
_symmetry_space_group_name_H-M 'P b c a'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 13.613(1)
_cell_length_b 16.073(1)
_cell_length_c 22.718(1)
_cod_original_formula_sum 'C30 H36 O1 S1'
_cod_database_code 1100591
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
S1 S 0.34816(3) 0.22900(3) 0.74082(2)
O1 O 0.17715(11) 0.21965(8) 0.81338(6)
H1 H 0.135(2) 0.2241(18) 0.8423(14)
C1 C 0.17323(14) 0.29191(11) 0.77702(8)
H2 H 0.1007(15) 0.3053(13) 0.7655(8)
C2 C 0.22797(13) 0.27190(11) 0.71938(8)
H3 H 0.2464(15) 0.3239(13) 0.6995(9)
C3 C 0.17321(14) 0.21598(12) 0.67538(8)
H4 H 0.2234(14) 0.1879(12) 0.6534(8)
C4 C 0.11357(14) 0.26333(12) 0.62655(8)
C5 C 0.0475(2) 0.19253(18) 0.60163(14)
H5 H -0.006(3) 0.209(2) 0.5860(18)
H6 H 0.071(3) 0.174(3) 0.5667(19)
C6 C 0.0450(3) 0.12317(18) 0.64544(12)
H7 H -0.007(3) 0.095(2) 0.6511(15)
H8 H 0.087(3) 0.083(3) 0.6239(19)
C7 C 0.10117(17) 0.15136(14) 0.69954(10)
H9 H 0.1368(18) 0.1062(17) 0.7175(11)
H10 H 0.055(2) 0.1749(16) 0.7287(11)
C8 C 0.18232(14) 0.29892(13) 0.58002(8)
C9 C 0.23769(19) 0.24690(19) 0.54357(10)
H11 H 0.230(2) 0.185(2) 0.5484(12)
C10 C 0.2985(2) 0.2777(2) 0.50024(11)
H12 H 0.337(3) 0.243(2) 0.4752(16)
C11 C 0.3077(2) 0.3617(3) 0.49204(12)
H13 H 0.351(2) 0.3853(19) 0.4596(13)
C12 C 0.2568(2) 0.4149(2) 0.52774(13)
H14 H 0.260(2) 0.4737(19) 0.5226(13)
C13 C 0.19459(17) 0.38412(15) 0.57171(10)
H15 H 0.1591(17) 0.4221(14) 0.5955(10)
C14 C 0.21482(13) 0.36790(11) 0.80804(8)
C15 C 0.19602(16) 0.44701(12) 0.78518(9)
H16 H 0.1569(17) 0.4495(15) 0.7495(10)
C16 C 0.23126(17) 0.51795(13) 0.81272(10)
H17 H 0.2167(18) 0.5748(16) 0.7948(11)
C17 C 0.28508(18) 0.51088(15) 0.86379(11)
H18 H 0.304(2) 0.5597(16) 0.8844(12)
C18 C 0.30415(18) 0.43304(15) 0.88690(11)
H19 H 0.3407(17) 0.4275(15) 0.9252(11)
C19 C 0.26940(16) 0.36213(14) 0.85894(9)
H20 H 0.2811(17) 0.3086(15) 0.8749(10)
C20 C 0.41356(13) 0.23845(11) 0.67291(8)
C21 C 0.44470(13) 0.31758(11) 0.65309(8)
C22 C 0.49719(14) 0.32229(12) 0.60015(9)
C23 C 0.51613(15) 0.24983(14) 0.56900(9)
H21 H 0.5530(18) 0.2538(14) 0.5322(11)
C24 C 0.48473(15) 0.17202(12) 0.58758(8)
C25 C 0.43423(14) 0.16557(12) 0.64092(8)
C26 C 0.42319(17) 0.39593(13) 0.6870(1)
H22 H 0.369(2) 0.4310(16) 0.6689(12)
H23 H 0.4015(17) 0.3849(14) 0.7264(11)
H24 H 0.4811(19) 0.4298(15) 0.6908(10)
C27 C 0.5310(2) 0.40492(15) 0.57589(11)
H25 H 0.475(2) 0.4412(18) 0.5670(12)
H26 H 0.566(2) 0.3974(17) 0.5377(12)
H27 H 0.572(2) 0.4368(16) 0.6058(12)
C28 C 0.5010(2) 0.09761(17) 0.54825(11)
H28 H 0.543(2) 0.1109(18) 0.5120(14)
H29 H 0.533(2) 0.053(2) 0.5682(15)
H30 H 0.441(2) 0.0784(19) 0.5315(14)
C29 C 0.4039(2) 0.08102(14) 0.66309(12)
H31 H 0.393(3) 0.076(2) 0.7044(18)
H32 H 0.449(2) 0.041(2) 0.6545(15)
H33 H 0.353(3) 0.062(2) 0.6368(16)
C30 C 0.04675(18) 0.33057(17) 0.65246(11)
H34 H 0.083(2) 0.3759(18) 0.6735(12)
H35 H 0.0098(19) 0.3556(15) 0.6203(11)
H36 H -0.001(2) 0.3072(19) 0.6831(13)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
S 1.02
|
1100592.cif | #------------------------------------------------------------------------------
#$Date: 2016-03-05 03:04:50 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177587 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/05/1100592.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100592
loop_
_publ_author_name
'Elschenbroich, Christoph'
'Wolf, Matthias'
'Burghaus, Olaf'
'Harms, Klaus'
'Pebler, J\"urgen'
_publ_section_title
;
The Mono-, Di-, and Tri([5]trovacenyl)boranes: A Study of Intermetallic
Communication Across an sp^2^-Hybridized Boron Atom
;
_journal_coden_ASTM EJICFO
_journal_issue 12
_journal_name_full 'European Journal of Inorganic Chemistry'
_journal_page_first 2173
_journal_page_last 2185
_journal_paper_doi
10.1002/(sici)1099-0682(199912)1999:12<2173::aid-ejic2173>3.0.co;2-0
_journal_volume 1999
_journal_year 1999
_chemical_formula_sum 'C30 H33 B V'
_space_group_IT_number 2
_symmetry_cell_setting triclinic
_symmetry_Int_Tables_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 91.259(11)
_cell_angle_beta 110.611(11)
_cell_angle_gamma 94.302(11)
_cell_formula_units_Z 2
_cell_length_a 9.7666(9)
_cell_length_b 11.4985(11)
_cell_length_c 11.5003(11)
_cod_original_formula_sum 'C30 H33 B1 V1'
_cod_database_code 1100592
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 1.04898(4) 0.27387(4) 0.24563(4)
B1 B 0.6817(3) 0.1988(2) 0.2093(2)
C1 C 0.8268(2) 0.1655(2) 0.1958(2)
C2 C 0.8674(3) 0.1667(2) 0.0885(2)
H1 H 0.814(3) 0.199(2) 0.014(3)
C3 C 0.9997(3) 0.1141(2) 0.1139(3)
H2 H 1.048(3) 0.110(2) 0.056(2)
C4 C 1.0443(3) 0.0782(2) 0.2362(3)
H3 H 1.127(3) 0.042(3) 0.280(3)
C5 C 0.9414(3) 0.1104(2) 0.2893(3)
H4 H 0.945(3) 0.101(2) 0.373(3)
C6 C 0.5418(2) 0.21328(19) 0.08691(19)
C7 C 0.4147(2) 0.13346(19) 0.0597(2)
C8 C 0.2930(3) 0.1418(2) -0.0477(2)
H5 H 0.212(3) 0.088(2) -0.063(2)
C9 C 0.2859(3) 0.2290(2) -0.1303(2)
C10 C 0.4099(3) 0.3059(2) -0.1048(2)
H6 H 0.411(3) 0.365(2) -0.157(2)
C11 C 0.5359(2) 0.29961(19) 0.0002(2)
C12 C 0.4077(3) 0.0345(2) 0.1411(2)
H7 H 0.314(3) -0.006(2) 0.115(3)
H8 H 0.433(3) 0.061(3) 0.232(3)
H9 H 0.472(3) -0.025(2) 0.135(2)
C13 C 0.1488(4) 0.2385(3) -0.2418(3)
H10 H 0.167(6) 0.295(5) -0.291(5)
H11 H 0.072(5) 0.261(4) -0.216(4)
H12 H 0.119(4) 0.173(4) -0.297(4)
C14 C 0.6601(3) 0.3923(2) 0.0172(3)
H13 H 0.684(4) 0.403(3) -0.063(3)
H14 H 0.743(3) 0.379(2) 0.087(3)
H15 H 0.634(4) 0.468(3) 0.025(3)
C15 C 0.6718(2) 0.2096(2) 0.3447(2)
C16 C 0.6558(2) 0.3211(2) 0.3903(2)
C17 C 0.6581(3) 0.3372(2) 0.5118(2)
H16 H 0.653(3) 0.413(3) 0.541(3)
C18 C 0.6705(3) 0.2465(2) 0.5902(2)
C19 C 0.6813(3) 0.1364(2) 0.5441(2)
H17 H 0.686(3) 0.070(2) 0.597(3)
C20 C 0.6854(3) 0.1162(2) 0.4248(2)
C21 C 0.6340(3) 0.4255(2) 0.3120(3)
H18 H 0.650(5) 0.490(4) 0.357(4)
H19 H 0.546(6) 0.419(4) 0.245(5)
H20 H 0.715(5) 0.442(4) 0.283(4)
C22 C 0.6723(4) 0.2669(3) 0.7207(3)
H21 H 0.66800 0.19170 0.75820
H22 H 0.58740 0.30830 0.71830
H23 H 0.76290 0.31400 0.77030
H24? H 0.67750 0.35100 0.73970
H25? H 0.75820 0.23430 0.77960
H26? H 0.58260 0.22860 0.72760
C23 C 0.6979(3) -0.0086(2) 0.3884(3)
H27 H 0.782(4) -0.036(3) 0.448(3)
H28 H 0.708(3) -0.015(2) 0.306(3)
H29 H 0.618(4) -0.060(3) 0.395(3)
C24 C 1.0559(5) 0.4518(3) 0.1869(5)
H30 H 1.003(5) 0.478(4) 0.118(4)
C25 C 1.1696(5) 0.3925(4) 0.1648(4)
H31 H 1.155(5) 0.392(4) 0.080(5)
C26 C 1.2679(4) 0.3259(3) 0.2464(5)
H32 H 1.331(5) 0.288(4) 0.214(4)
C27 C 1.2815(4) 0.2970(3) 0.3631(4)
H33 H 1.351(4) 0.237(3) 0.402(3)
C28 C 1.2007(5) 0.3259(4) 0.4318(4)
H34 H 1.218(4) 0.290(3) 0.505(4)
C29 C 1.0843(5) 0.3927(4) 0.4045(4)
H35 H 1.027(5) 0.389(4) 0.462(4)
C30 C 1.0195(4) 0.4508(3) 0.2967(6)
H36 H 0.944(5) 0.487(4) 0.285(4)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
V 1.33
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