#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2104535.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_2104535 loop_ _publ_author_name 'Marsh, Richard E.' _publ_section_title ; Space groups P1 and Cc: how are they doing? ; _journal_coeditor_code BK5088 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 782 _journal_page_last 783 _journal_volume 65 _journal_year 2009 _chemical_formula_sum 'C10 H18 Cd N4 O4 S2' _chemical_formula_weight 434.6 _chemical_name_systematic ; bis(acetato-O)-bis-1,3-imidazolidine-2-thione-S)-cadmium(ii) ; _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.00 _cell_angle_beta 90.42(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 12.440(3) _cell_length_b 9.2702(19) _cell_length_c 14.065(3) _cell_measurement_temperature 293(2) _cell_volume 1622.0(6) _diffrn_ambient_temperature 293(2) _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _exptl_crystal_density_diffrn 1.781 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 872 _[local]_cod_data_source_file bk5088.cif _[local]_cod_data_source_block BOJWUT _[local]_cod_cif_authors_sg_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' '-x, -y, -z' '-x, y, 1/2-z' '1/2-x, 1/2-y, -z' '1/2-x, 1/2+y, 1/2-z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd1 Cd 0.0 0.22845 0.25 1 S1 S 0.1122 0.3738 0.3722 1 C1 C 0.1258 0.5254 0.2960 1 N1 N 0.1364 0.6553 0.3380 1 H1 H 0.1356 0.6734 0.3979 1 C2 C 0.1504 0.7638 0.2575 1 H2 H 0.2210 0.8074 0.2613 1 H3 H 0.0973 0.8395 0.2628 1 C3 C 0.1354 0.6790 0.1512 1 H4 H 0.0704 0.7077 0.1180 1 H5 H 0.1971 0.6912 0.1104 1 N2 N 0.1280 0.5312 0.1906 1 H6 H 0.1252 0.4554 0.1554 1 O1 O 0.0696 0.0708 0.1505 1 C4 C 0.1126 0.1280 0.0743 1 O2 O 0.1197 0.2612 0.0622 1 C5 C 0.1540 0.0276 -0.0038 1 H7 H 0.1831 0.0838 -0.0542 1 H8 H 0.0963 -0.0300 -0.0278 1 H9 H 0.2086 -0.0338 0.0216 1 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cd1 S1 2.5851 . . yes Cd1 O1 2.2049 . . yes Cd1 S1 2.5851 . 2_555 yes Cd1 O1 2.2049 . 2_555 yes S1 C1 1.7762 . . yes O1 C4 1.3132 . . yes O2 C4 1.2497 . . yes N1 C1 1.3473 . . yes N1 C2 1.5254 . . yes N2 C1 1.4839 . . yes N2 C3 1.4811 . . yes N1 H1 0.8600 . . no N2 H6 0.8600 . . no C2 C3 1.6983 . . no C4 C5 1.5318 . . no C2 H2 0.9700 . . no C2 H3 0.9700 . . no C3 H4 0.9700 . . no C3 H5 0.9700 . . no C5 H7 0.9500 . . no C5 H8 0.9500 . . no C5 H9 0.9500 . . no loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag S1 Cd1 O1 123.70 . . . yes S1 Cd1 S1 117.17 . . 2_555 yes S1 Cd1 O1 97.82 . . 2_555 yes S1 Cd1 O1 97.82 2_555 . . yes O1 Cd1 O1 96.97 . . 2_555 yes S1 Cd1 O1 123.70 2_555 . 2_555 yes Cd1 S1 C1 93.70 . . . yes Cd1 O1 C4 114.49 . . . yes C1 N1 C2 105.98 . . . yes C1 N2 C3 114.14 . . . yes C1 N1 H1 127.00 . . . no C2 N1 H1 127.00 . . . no C1 N2 H6 123.00 . . . no C3 N2 H6 123.00 . . . no S1 C1 N1 116.88 . . . yes S1 C1 N2 129.35 . . . yes N1 C1 N2 113.78 . . . yes N1 C2 C3 109.62 . . . yes N2 C3 C2 96.06 . . . yes O1 C4 C5 118.75 . . . yes O2 C4 C5 118.57 . . . yes O1 C4 O2 122.67 . . . yes N1 C2 H2 110.00 . . . no N1 C2 H3 110.00 . . . no C3 C2 H2 110.00 . . . no C3 C2 H3 109.00 . . . no H2 C2 H3 108.00 . . . no N2 C3 H4 112.00 . . . no N2 C3 H5 112.00 . . . no C2 C3 H4 113.00 . . . no C2 C3 H5 113.00 . . . no H4 C3 H5 110.00 . . . no C4 C5 H7 109.00 . . . no C4 C5 H8 110.00 . . . no C4 C5 H9 110.00 . . . no H7 C5 H8 109.00 . . . no H7 C5 H9 109.00 . . . no H8 C5 H9 109.00 . . . no _cod_database_code 2104535