#------------------------------------------------------------------------------ #$Date: 2022-09-28 17:08:17 +0200 (Wed, 28 Sep 2022) $ #$Revision: 278247 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/00/2100045.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_2100045 loop_ _publ_author_name 'Richard E. Marsh' _publ_section_title ; Space group P1: an update ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 359 _journal_page_last 359 _journal_paper_doi 10.1107/S0108768105009651 _journal_volume 61 _journal_year 2005 _chemical_formula_moiety 'C32 H50 N6 O8 Ni2, 14(H2 O)' _chemical_formula_sum 'C32 H78 N6 Ni2 O22' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_H-M 'P -1' _audit_creation_method CRYM _cell_angle_alpha 95.39 _cell_angle_beta 98.82 _cell_angle_gamma 93.07 _cell_formula_units_Z 1 _cell_length_a 9.8290 _cell_length_b 10.7960 _cell_length_c 11.4730 _cell_volume 1194.868 _cod_data_source_file bk0148.cif _cod_data_source_block HORLOP _cod_depositor_comments ; Added moiety chemical formula and Z value from Marsh (2005) paper. The summary chemical formula is calculated from moiety formula using AdHocParser (svn://www.crystallography.net/cod-tools/trunk/Formulae/AdHocParser.yp, revision 1441.) Andrius Merkys 2013-11-11 ; _cod_original_sg_symbol_H-M P-1 _cod_original_formula_sum 'not given' _cod_database_code 2100045 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_type_symbol Ni1 0.01555 -0.21765 -0.24455 Ni N1 -0.02265 -0.34760 -0.12125 N N2 0.15060 -0.07605 -0.14365 N N3 0.19405 -0.31315 -0.25240 N O1 -0.16885 -0.14040 -0.24825 O O2 0.02395 -0.16185 -0.41895 O O3 -0.08645 -0.33770 -0.39970 O O4 -0.12125 0.02630 -0.11580 O C1 -0.20280 -0.04885 -0.18530 C C2 -0.04545 -0.26135 -0.46520 C C3 0.19560 -0.41295 -0.17155 C H1 0.24410 -0.48220 -0.20115 H H2 0.19315 -0.38125 -0.09325 H C4 0.04870 -0.45690 -0.16480 C H3 0.04765 -0.52105 -0.11120 H H4 0.00190 -0.49155 -0.24260 H C5 0.31210 -0.21895 -0.21870 C H5 0.32375 -0.17325 -0.28570 H H6 0.39610 -0.26000 -0.19610 H C6 0.28585 -0.12970 -0.11575 C H7 0.35845 -0.06305 -0.09895 H H8 0.28740 -0.17360 -0.04565 H C7 -0.17060 -0.38485 -0.12230 C H9 -0.17900 -0.47255 -0.11040 H H10 -0.22125 -0.37540 -0.20000 H C8 0.16150 0.03665 -0.20850 C H11 0.21125 0.01785 -0.27395 H H12 0.06960 0.05725 -0.24135 H C9 -0.35470 -0.03170 -0.19445 C H13 -0.40085 -0.10045 -0.20815 H H14 -0.38410 0.01185 -0.24955 H H15 -0.37600 0.00455 -0.13165 H C10 -0.08235 -0.28485 -0.59800 C H16 -0.04295 -0.21755 -0.63370 H H17 -0.18090 -0.29030 -0.61995 H H18 -0.04685 -0.36165 -0.62490 H C21 -0.23505 -0.14915 0.12930 C C22 -0.36535 -0.19380 0.14580 C H37 -0.40710 -0.15605 0.20535 H C23 -0.43150 -0.29390 0.07350 C H38 -0.51930 -0.32250 0.08370 H C24 -0.36875 -0.35335 -0.01465 C H39 -0.41510 -0.42105 -0.06320 H C25 -0.23710 -0.31095 -0.03055 C C26 -0.17295 -0.20995 0.04225 C H40 -0.08520 -0.18110 0.03230 H O9 -0.17440 0.27860 -0.11940 O O11 -0.23170 -0.55720 -0.50520 O O13 -0.20100 0.02925 0.53700 O O15 -0.39275 -0.28745 -0.40245 O O17 0.46910 -0.49175 -0.33815 O O18 0.66240 0.30485 -0.33970 O O19 0.49270 -0.10275 0.46705 O