#------------------------------------------------------------------------------ #$Date: 2025-08-19 12:01:59 +0200 (Tue, 19 Aug 2025) $ #$Revision: 301802 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/00/2100028.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_2100028 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 'C12 H28 N2 O4, 2(C14 H7 O4), 2(H2 O)' _chemical_formula_sum 'C40 H46 N2 O14' _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 100.40 _cell_angle_beta 91.38 _cell_angle_gamma 98.01 _cell_formula_units_Z 1 _cell_length_a 7.7050 _cell_length_b 10.8710 _cell_length_c 11.5400 _cell_volume 940.243 _cod_data_source_file bk0148.cif _cod_data_source_block DAVLER _cod_depositor_comments ; Updating space group information and adding the symmetry operation list. Antanas Vaitkus, 2018-06-14 Marking attached hydrogen atoms. Antanas Vaitkus, 2017-11-23 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 2100028 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 _atom_site_attached_hydrogens O1 0.76470 0.29120 -0.52560 O 0 O2 0.55955 -0.00785 -0.25430 O 0 O3 0.53920 0.58215 -0.14840 O 0 O4 0.70925 0.87510 -0.43225 O 0 H1 0.66250 0.91350 -0.37250 H 0 C1 0.63465 0.17275 -0.34360 C 0 H2 0.66705 0.12240 -0.41130 H 0 C2 0.57435 0.11660 -0.24835 C 0 C3 0.53125 0.19610 -0.14755 C 0 H3 0.49520 0.16140 -0.08260 H 0 C4 0.54095 0.32405 -0.14165 C 0 H4 0.50995 0.37430 -0.07355 H 0 C5 0.59680 0.37985 -0.23700 C 0 C6 0.59340 0.51475 -0.23300 C 0 C7 0.65695 0.57020 -0.33635 C 0 C8 0.65545 0.69805 -0.33430 C 0 H5 0.61645 0.74780 -0.26865 H 0 C9 0.71195 0.75245 -0.42975 C 0 C10 0.77385 0.67750 -0.52505 C 0 H6 0.81395 0.71330 -0.58855 H 0 C11 0.77710 0.55115 -0.52760 C 0 H7 0.82000 0.50265 -0.59245 H 0 C12 0.71635 0.49455 -0.43370 C 0 C13 0.71325 0.35785 -0.44005 C 0 C14 0.64620 0.30235 -0.33755 C 0 O9 -0.07640 0.25390 0.02420 O 0 C29 0.07755 0.30570 -0.02480 C 0 H15 0.18050 0.28660 0.01450 H 0 H16 0.08435 0.39680 -0.01440 H 0 C30 0.07050 0.24935 -0.15280 C 0 H17 -0.03550 0.26460 -0.19140 H 0 H18 0.17080 0.28710 -0.18995 H 0 O10 0.07225 0.11750 -0.16300 O 0 C31 0.09420 0.05315 -0.27890 C 0 H19 0.20455 0.08725 -0.30760 H 0 H20 -0.00035 0.06260 -0.33210 H 0 C32 0.09265 -0.08365 -0.27225 C 0 H21 -0.01990 -0.11715 -0.24605 H 0 H22 0.10740 -0.13095 -0.35020 H 0 N1 0.23480 -0.10030 -0.18975 N 0 H23 0.22200 -0.05850 -0.10800 H 0 H24 0.35350 -0.06650 -0.21300 H 0 C33 0.25205 -0.23500 -0.18620 C 0 H25 0.27280 -0.27750 -0.26490 H 0 H26 0.35375 -0.23670 -0.13565 H 0 C34 0.09450 -0.30695 -0.14240 C 0 H27 -0.00970 -0.30240 -0.18930 H 0 H28 0.10910 -0.39510 -0.14920 H 0 O13 0.22315 0.02340 0.05555 O 2 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139062976