#------------------------------------------------------------------------------ #$Date: 2013-11-11 12:06:10 +0200 (Mon, 11 Nov 2013) $ #$Revision: 89802 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/00/2100022.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_2100022 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_volume 61 _journal_year 2005 _space_group_crystal_system triclinic _symmetry_space_group_name_H-M 'P -1' _audit_creation_method CRYM _cell_angle_alpha 68.31 _cell_angle_beta 70.64 _cell_angle_gamma 76.00 _cell_length_a 8.2780 _cell_length_b 8.8263 _cell_length_c 9.1436 _cell_volume 580.208 _[local]_cod_data_source_file bk0148.cif _[local]_cod_data_source_block BAQDEC _[local]_cod_cif_authors_sg_H-M P-1 _[local]_cod_chemical_formula_sum_orig 'not given' _cod_database_code 2100022 _chemical_formula_moiety 'C22 H40 N6 O2 Ni' _cell_formula_units_Z 1 _chemical_formula_sum 'C22 H40 N6 Ni O2' _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 ; loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_type_symbol Ni1 0.50000 0.00000 0.50000 Ni N1 0.55990 0.02640 0.25395 N H1 0.47700 -0.01535 0.24115 H N2 0.68715 -0.20915 0.50630 N H2 0.78515 -0.17170 0.49515 H N5 0.29655 -0.12735 0.53605 N O1 0.04680 -0.20935 0.53960 O C1 0.17395 -0.16565 0.53745 C C3 0.72460 -0.08000 0.21330 C H5 0.81795 -0.02655 0.20860 H C4 0.76245 -0.10605 0.04960 C H6 0.66690 -0.15035 0.04810 H H7 0.77265 -0.00085 -0.03625 H C5 0.92910 -0.22340 0.01580 C H8 0.94515 -0.24265 -0.08600 H H9 1.02650 -0.17330 0.00455 H C6 0.92350 -0.38595 0.15280 C H10 1.03275 -0.45615 0.13135 H H11 0.83300 -0.44100 0.15710 H C7 0.88965 -0.35990 0.31450 C H12 0.98515 -0.31350 0.31275 H H13 0.88315 -0.46490 0.40010 H C8 0.72235 -0.24455 0.35230 C H14 0.62640 -0.29640 0.36020 H C9 0.67485 -0.35455 0.65770 C H15 0.79105 -0.41675 0.65070 H C10 0.55880 -0.46880 0.67400 C H16 0.59700 -0.50455 0.57940 H H17 0.44275 -0.41285 0.68350 H H18 0.56190 -0.56255 0.76980 H C11 0.62645 -0.29440 0.80525 C H19 0.71015 -0.22455 0.78635 H H20 0.63915 -0.38945 0.89935 H C12 0.44570 -0.19930 0.85030 C H21 0.36190 -0.24990 0.83725 H H22 0.41520 -0.20445 0.96370 H