#------------------------------------------------------------------------------ #$Date: 2018-06-14 03:32:00 +0200 (Thu, 14 Jun 2018) $ #$Revision: 208360 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/00/2100085.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_2100085 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 H52 P2 Pt' _chemical_formula_sum 'C32 H52 P2 Pt' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _audit_creation_method CRYM _cell_angle_alpha 66.07 _cell_angle_beta 77.70 _cell_angle_gamma 89.39 _cell_formula_units_Z 1 _cell_length_a 8.2380 _cell_length_b 9.6770 _cell_length_c 10.8060 _cell_volume 766.549 _cod_data_source_file bk0148.cif _cod_data_source_block TIRVUL _cod_depositor_comments ; Updating space group information and adding the symmetry operation list. Antanas Vaitkus, 2018-06-14 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 2100085 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 Pt1 0.00000 0.00000 0.50000 Pt P1 -0.13530 -0.13335 0.41605 P C1 0.20800 -0.13635 0.50670 C C3 -0.18450 -0.33555 0.53335 C C4 -0.30990 -0.41725 0.49505 C C5 -0.24425 -0.35330 0.68470 C C6 0.08620 -0.24520 0.24235 C C7 -0.03570 -0.12480 0.24135 C C8 0.05055 0.03410 0.14830 C C9 -0.34060 -0.06445 0.39320 C C10 -0.32290 0.10430 0.30585 C C11 -0.36490 0.16805 0.17570 C C12 -0.33365 0.32375 0.09535 C C13 -0.25945 0.41900 0.14010 C C14 -0.22055 0.35420 0.26955 C C15 -0.25225 0.19920 0.35505 C C16 -0.22295 0.58635 0.05085 C C17 -0.44330 0.07155 0.12040 C H1 0.18165 -0.21965 0.48425 H H2 0.30390 -0.07525 0.43645 H H5 -0.08050 -0.38510 0.52760 H H6 -0.27625 -0.39690 0.39900 H H7 -0.41730 -0.38245 0.51295 H H8 -0.31520 -0.52375 0.54915 H H9 -0.16265 -0.30300 0.70710 H H10 -0.25900 -0.45905 0.74640 H H11 -0.34830 -0.30900 0.69480 H H12 0.03010 -0.34425 0.30000 H H13 0.17800 -0.23045 0.27900 H H14 0.12750 -0.23670 0.14915 H H15 -0.12495 -0.14050 0.20010 H H16 -0.02920 0.10780 0.14275 H H17 0.09755 0.04010 0.05700 H H18 0.13735 0.05390 0.18690 H H19 -0.39025 -0.11630 0.34825 H H20 -0.41370 -0.08680 0.48335 H H21 -0.36285 0.36540 0.00990 H H22 -0.17150 0.41640 0.30055 H H23 -0.29130 0.61990 -0.00945 H H24 -0.11640 0.60645 0.00080 H H25 -0.23780 0.63935 0.10425 H H26 -0.54385 0.01880 0.18435 H H27 -0.36880 0.00010 0.10810 H H28 -0.46730 0.13440 0.03365 H