#------------------------------------------------------------------------------ #$Date: 2025-08-19 12:01:59 +0200 (Tue, 19 Aug 2025) $ #$Revision: 301802 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/00/2100036.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_2100036 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 H28 N2 O4, 2(C10 H8 O)' _chemical_formula_sum 'C50 H44 N2 O6' _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 95.74 _cell_angle_beta 97.15 _cell_angle_gamma 102.08 _cell_formula_units_Z 1 _cell_length_a 11.2780 _cell_length_b 11.8790 _cell_length_c 7.9492 _cell_volume 1024.526 _cod_data_source_file bk0148.cif _cod_data_source_block GIXREK _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 2100036 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 O1 0.41600 0.18150 0.54500 O O2 0.36950 0.48500 0.91350 O O3 0.64800 0.05650 0.55000 O N1 0.37600 0.31250 0.75450 N C1 0.41900 0.27950 0.60350 C C2 0.46450 0.38950 0.53250 C C3 0.48600 0.59600 0.61700 C C4 0.45150 0.48100 0.64450 C C5 0.39500 0.43400 0.79050 C C6 0.33650 0.23250 0.87150 C C7 0.21350 0.18700 0.88150 C C8 0.19300 0.11650 1.00900 C C9 0.28500 0.08950 1.11650 C C10 0.40550 0.13100 1.09950 C C11 0.43050 0.20400 0.97750 C C12 0.10250 0.20950 0.76600 C C13 -0.01200 0.11150 0.76150 C C14 0.12250 0.21550 0.57950 C C15 0.07500 0.32400 0.83650 C C16 0.70350 0.13500 0.45500 C C17 0.72500 0.10650 0.29350 C C18 0.78300 0.19200 0.20500 C C19 0.82150 0.30400 0.27550 C C20 0.79950 0.33750 0.44300 C C21 0.83550 0.45350 0.52200 C C22 0.81200 0.48300 0.68200 C C23 0.75350 0.39750 0.77350 C C24 0.71900 0.28400 0.70200 C C25 0.74100 0.25300 0.53500 C H1 0.47660 0.65905 0.69375 H H2 0.11090 0.08505 1.02315 H H3 0.26540 0.04135 1.20215 H H4 0.46980 0.11030 1.16985 H H5 0.51300 0.23580 0.96570 H H6 -0.03220 0.10885 0.87380 H H7 -0.07910 0.12610 0.68880 H H8 0.00410 0.03965 0.72060 H H9 0.13285 0.14175 0.53120 H H10 0.19370 0.27300 0.57495 H H11 0.05330 0.23325 0.51625 H H12 0.14520 0.38555 0.83755 H H13 0.05740 0.32035 0.94945 H H14 0.00730 0.33870 0.76595 H H15 0.70045 0.02790 0.24145 H H16 0.79530 0.17115 0.09190 H H17 0.86120 0.35980 0.21275 H H18 0.87605 0.51155 0.46245 H H19 0.83515 0.56225 0.73145 H H20 0.73795 0.41950 0.88560 H H21 0.68015 0.22680 0.76525 H H22 0.62145 -0.02265 0.50330 H loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139062978