#------------------------------------------------------------------------------ #$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $ #$Revision: 278247 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/00/2100020.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_2100020 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 'C30 H23 N2 O Cl3 P S Re' _chemical_formula_sum 'C30 H23 Cl3 N2 O P Re S' _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 91.08 _cell_angle_beta 89.92 _cell_angle_gamma 106.98 _cell_formula_units_Z 2 _cell_length_a 10.3690 _cell_length_b 11.4590 _cell_length_c 13.7870 _cell_volume 1566.444 _cod_data_source_file bk0148.cif _cod_data_source_block AGECIY _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 2100020 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 Re1 1.08572 0.23603 0.24054 Re N1 0.99715 -0.17965 0.88925 N S1 1.17760 -0.02800 0.99885 S Cl1 1.09185 -0.31390 0.72920 Cl Cl2 0.73920 -0.15725 0.79720 Cl Cl6 0.16440 0.27765 0.40080 Cl P1 0.69905 -0.53015 0.77005 P O1 0.80250 -0.41230 0.79405 O N2 1.03860 -0.06140 0.73410 N C1 1.04660 -0.00155 0.64690 C C2 1.14935 0.10430 0.63210 C C3 1.24415 0.15035 0.70450 C C4 1.23610 0.09055 0.79165 C C5 1.13335 -0.01530 0.80650 C C6 1.10490 -0.06855 0.88320 C C7 0.97815 -0.21590 0.98545 C C8 1.06695 -0.14575 1.05410 C C9 1.05885 -0.18060 1.14970 C C10 0.96190 -0.28555 1.17670 C C11 0.87300 -0.35565 1.10810 C C12 0.88125 -0.32085 1.01245 C C13 0.64765 -0.61240 0.87925 C C14 0.74725 -0.63385 0.93685 C C15 0.71295 -0.70345 1.01935 C C16 0.57895 -0.75165 1.04425 C C17 0.47935 -0.73020 0.98660 C C18 0.51365 -0.66065 0.90415 C C19 0.75370 -0.64030 0.69080 C C20 0.70430 -0.76480 0.70150 C C21 0.75040 -0.84235 0.64145 C C22 0.84595 -0.79535 0.57080 C C23 0.89530 -0.67085 0.56010 C C24 0.84920 -0.59335 0.62015 C C25 0.55350 -0.50770 0.71665 C C26 0.47925 -0.43765 0.75890 C C27 0.36000 -0.43340 0.71580 C C28 0.31500 -0.49925 0.63050 C C29 0.38930 -0.56935 0.58825 C C30 0.50850 -0.57355 0.63135 C