#------------------------------------------------------------------------------ #$Date: 2018-06-14 03:32:00 +0200 (Thu, 14 Jun 2018) $ #$Revision: 208360 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/01/2100126.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_2100126 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 'C18 H22 N4 O7 Cl Fe, C2 H3 N' _chemical_formula_sum 'C20 H25 Cl Fe N5 O7' _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 99.89 _cell_angle_beta 104.14 _cell_angle_gamma 90.07 _cell_formula_units_Z 2 _cell_length_a 8.8643 _cell_length_b 11.1566 _cell_length_c 12.3585 _cell_volume 1166.363 _cod_data_source_file bk0148.cif _cod_data_source_block ESAHOV _cod_depositor_comments ; Updating space group information and adding the symmetry operation list. Antanas Vaitkus, 2018-06-14 Marking attached hydrogen atoms. Antanas Vaitkus, 2017-03-24 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 2100126 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 Fe1 0.54190 0.64660 0.37510 Fe 0 Cl 0.31645 0.68520 0.43275 Cl 0 N1 0.74800 0.60010 0.30235 N 0 N2 0.44550 0.67910 0.20185 N 0 N3 0.68250 0.05850 0.10480 N 0 N4 1.07750 1.08510 0.32175 N 0 N5 -0.01550 0.60250 0.89800 N 0 O1 0.48300 0.47165 0.33835 O 0 O2 0.62650 0.81030 0.42080 O 0 O3 0.61250 -0.03950 0.09440 O 0 O4 0.79950 0.06865 0.06900 O 0 O5 1.16950 1.03550 0.27300 O 0 O6 1.07750 1.19950 0.34715 O 0 O7 0.68370 0.61455 0.53040 O 2 C1 0.53300 0.37400 0.28050 C 0 C2 0.43350 0.26950 0.23900 C 0 C3 0.48250 0.16500 0.18100 C 0 C4 0.62750 0.16700 0.16200 C 0 C5 0.72800 0.26800 0.20070 C 0 C6 0.68450 0.37300 0.26515 C 0 C7 0.80000 0.47500 0.32000 C 0 C8 0.73400 0.87650 0.39700 C 0 C9 0.73050 1.00200 0.41220 C 0 C10 0.84100 1.07250 0.38875 C 0 C11 0.95900 1.01350 0.34750 C 0 C12 0.96750 0.88850 0.33350 C 0 C13 0.86000 0.81900 0.36000 C 0 C14 0.88400 0.68450 0.35850 C 0 C15 0.69850 0.60300 0.17750 C 0 C16 0.57800 0.68865 0.14900 C 0 C17 0.36600 0.79550 0.19650 C 0 C18 0.33750 0.58150 0.13100 C 0 C19 -0.04500 0.69200 0.94850 C 0 C20 -0.07950 0.80600 1.00500 C 3 H1 0.33395 0.27040 0.25075 H 0 H2 0.41715 0.09475 0.15575 H 0 H3 0.82500 0.26695 0.18445 H 0 H4 0.83040 0.47480 0.40070 H 0 H5 0.89270 0.46020 0.29140 H 0 H6 0.65065 1.04025 0.43940 H 0 H7 0.83760 1.15615 0.39995 H 0 H8 1.04715 0.85175 0.30545 H 0 H9 0.96715 0.66165 0.32215 H 0 H10 0.91905 0.67270 0.43675 H 0 H11 0.78850 0.62475 0.15235 H 0 H12 0.66095 0.52210 0.13715 H 0 H13 0.62395 0.77065 0.17190 H 0 H14 0.53775 0.67470 0.06735 H 0 H15 0.27420 0.79055 0.21940 H 0 H16 0.42930 0.86015 0.24360 H 0 H17 0.34205 0.81135 0.12235 H 0 H18 0.25050 0.57425 0.16215 H 0 H19 0.38950 0.50740 0.12715 H 0 H20 0.30100 0.59965 0.05645 H 0