#------------------------------------------------------------------------------ #$Date: 2018-06-14 04:32:00 +0300 (Thu, 14 Jun 2018) $ #$Revision: 208360 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/00/2100019.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_2100019 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 'C20 H44 O4 Sn2' _chemical_formula_sum 'C20 H44 O4 Sn2' _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 74.89 _cell_angle_beta 81.36 _cell_angle_gamma 85.96 _cell_formula_units_Z 1 _cell_length_a 6.1757 _cell_length_b 9.5349 _cell_length_c 11.1180 _cell_volume 624.537 _cod_data_source_file bk0148.cif _cod_data_source_block AGEBIX _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 2100019 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 Sn1 0.74646 0.09871 0.47207 Sn O1 0.55800 -0.05260 0.61735 O C1 0.65600 -0.17570 0.69720 C H1 0.80070 -0.14975 0.69975 H H2 0.66850 -0.25320 0.65820 H C2 0.56050 -0.22950 0.82850 C C3 0.59600 -0.10445 0.89015 C H3 0.73385 -0.11040 0.91155 H H4 0.49855 -0.10850 0.96105 H H5 0.57775 -0.01635 0.83555 H C4 0.31700 -0.25690 0.85280 C H6 0.23620 -0.16665 0.81965 H H7 0.27125 -0.29105 0.94335 H H8 0.28700 -0.33055 0.81125 H C5 0.69180 -0.35080 0.89880 C H9 0.69260 -0.43440 0.86435 H H10 0.62905 -0.37770 0.98715 H H11 0.84065 -0.31975 0.89125 H O3 0.94500 -0.06735 0.41355 O C6 0.86450 -0.20250 0.40745 C H12 0.70360 -0.19100 0.40750 H H13 0.89120 -0.27740 0.48450 H C7 0.96450 -0.25705 0.29360 C C8 1.21100 -0.28490 0.29005 C H14 1.26725 -0.31960 0.21605 H H15 1.24055 -0.35745 0.36520 H H16 1.28120 -0.19540 0.28670 H C9 0.91250 -0.14900 0.17410 C H17 0.96355 -0.05480 0.17035 H H18 0.75605 -0.14320 0.17575 H H19 0.98150 -0.18125 0.10025 H C10 0.85700 -0.39995 0.30515 C H20 0.70040 -0.38130 0.30140 H H21 0.87880 -0.46775 0.38505 H H22 0.92245 -0.44215 0.23645 H