#------------------------------------------------------------------------------ #$Date: 2022-09-28 14:56:03 +0100 (Wed, 28 Sep 2022) $ #$Revision: 278244 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/13/2101312.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2101312 loop_ _publ_author_name 'Marsh, R. E.' 'Bernal, I.' _publ_section_title ; More space-group changes ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 300 _journal_page_last 307 _journal_paper_doi 10.1107/S0108768194011857 _journal_volume 51 _journal_year 1995 _chemical_formula_sum 'C6 H10 Cl2 N3 Ni O14' _space_group_IT_number 62 _space_group_name_Hall '-P 2ac 2n' _space_group_name_H-M_alt 'P n m a' _symmetry_cell_setting orthorhombic _symmetry_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 25.735(6) _cell_length_b 11.124(3) _cell_length_c 11.461(3) _cell_volume 3281.0(15) _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71073 _cod_data_source_file cr0484.cif _cod_data_source_block cr0484g _cod_original_cell_volume 3281 _cod_original_formula_sum 'C6 H10 Cl2 N3 Ni1 O14' _cod_database_code 2101312 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 x+1/2,-y+1/2,-z+1/2 4 -x,y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 -x+1/2,y+1/2,z+1/2 8 x,-y+1/2,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ni(1) .3727(2) .2500 .8585(5) .0215(1) Ni(1') .1778(2) .2500 .0013(5) .208(1) O(1) .32130(10) .1227(2) .7781(2) .385(6) N(1) .4323(2) .2500 .7313(3) .291(9) N(2) .41380(10) .1044(3) .9227(2) .282(6) N(3) .3389(2) .2500 1.0258(3) .254(8) C(1) .4636(2) .1384(3) .7472(4) .402(9) C(2) .46650(10) .1005(3) .8728(4) .390(9) C(3) .4106(2) .1014(4) 1.0510(3) .368(8) C(4) .3560(2) .1375(4) 1.0853(3) .370(8) O(1') .23200(10) .1286(2) .0709(2) .290(5) N(1') .2022(2) .2500 -.1765(4) .267(9) N(2') .13380(10) .1032(3) -.0525(2) .285(6) N(3') .1268(2) .2500 .1437(3) .270(9) C(1') .1820(2) .1364(3) -.2303(3) .346(8) C(2') .1305(2) .1008(3) -.1797(3) .369(9) C(3') .08490(10) .1009(3) .0123(3) .368(8) C(4') .09540(10) .1376(3) .1375(3) .363(8) C(10) .24690(10) .1840(3) .3734(3) .277(8) C(12) .27310(10) .1845(3) .4860(3) .262(8) O(10) .23180(10) .1046(2) .3041(2) .400(7) O(12) .28920(10) .1057(2) .5553(2) .384(7) C1(1) .59700(10) .2500 1.03330(10) .411(3) O(3) .5848(2) .2500 .9134(4) .0720(17) O(4) .5496(2) .2500 1.0957(5) .1301(29) O(5) .6273(2) .1491(3) 1.0645(4) .0972(14) C1(1') .43760(10) .2500 .39030(10) .0560(4) O(3')b .3883(6) .2500 .414(2) .2268(102) O(4')b .4518(7) .1502(12) .3220(12) .1284(35) O(5')b .4707(6) .2500 .4845(10) .0822(39) O(3")c .3943(11) .183(3) .478(2) 6.0* O(4")c .4585(18) .133(4) .309(4) 6.0* O(5")c .4713(13) .301(4) .468(3) 6.0* O(6")c .4051(10) .316(2) .337(2) 6.0* H(N1) .4203 .2500 .6624 2.5 H(N2) .4002 .0388 .9005 2.5 H(N3) .3060 .2500 1.0252 2.5 H(N'1) .2350 .2500 -.1859 2.5 H(N'2) .1479 .0365 -.0360 2.5 H(N'3) .1422 .2500 .2092 2.5 H(1a) .4980 .1531 .7196 3.5 H(1b) .4484 .0756 .7030 3.5 H(2a) .4798 .0210 .8779 3.5 H(2b) .4886 .1537 .9148 3.5 H(3a) .4351 .1559 1.0836 3.5 H(3b) .4178 .0224 1.0784 3.5 H(4a) .3329 .0748 1.0655 3.5 H(4b) .3552 .1507 1.1675 3.5 H(1'a) .2063 .0744 -.2180 3.5 H(1'b) .1778 .1498 -.3122 3.5 H(2'a) .1043 .1552 -.2052 3.5 H(2'b) .1220 .0218 -.2049 3.5 H(3'a) .0708 .0223 .0106 3.5 H(3'b) .0610 .1557 -.0223 3.5 H(4') .0629 .1512 .1755 3.5 H(4'b) .1134 .0750 .1758 3.5 H(O1a) .3139 .1270 .7148 4.0 H(O1b) .3089 .0686 .8052 4.0 H(O'1a) .2369 .1334 .1355 4.0 H(O'1b) .2290 .0640 .0538 4.0