#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2014623.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2014623 loop_ _publ_author_name 'Dale, Sophie H.' 'Elsegood, Mark R. J.' 'Holmes, Kathryn E.' 'Kelly, Paul F.' _publ_section_title ; The effect of hydrogen-bonding anions on the structure of metal--sulfimide complexes ; _journal_name_full 'Acta Crystallographica, Section C' _journal_page_first m34 _journal_page_last m39 _journal_volume 61 _journal_year 2005 _chemical_formula_iupac '[Fe (C12 H11 N S)6] Cl3' _chemical_formula_moiety 'C72 H66 Fe N6 S6 3+, 3Cl -' _chemical_formula_sum 'C72 H66 Cl3 Fe N6 S6' _chemical_formula_weight 1369.93 _symmetry_cell_setting cubic _symmetry_space_group_name_Hall '-P 2ac 2ab 3' _symmetry_space_group_name_H-M 'P a -3' _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 18.8566(4) _cell_length_b 18.8566(4) _cell_length_c 18.8566(4) _cell_measurement_temperature 120(2) _cell_volume 6704.9(2) _diffrn_ambient_temperature 120(2) _exptl_crystal_density_diffrn 1.357 _cod_depositor_comments ; The following automatic conversions were performed: '_geom_bond_publ_flag' value 'Y' changed to 'y' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2014623 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 'z, x, y' 'z+1/2, -x+1/2, -y' '-z+1/2, -x, y+1/2' '-z, x+1/2, -y+1/2' 'y, z, x' '-y, z+1/2, -x+1/2' 'y+1/2, -z+1/2, -x' '-y+1/2, -z, x+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' '-z, -x, -y' '-z-1/2, x-1/2, y' 'z-1/2, x, -y-1/2' 'z, -x-1/2, y-1/2' '-y, -z, -x' 'y, -z-1/2, x-1/2' '-y-1/2, z-1/2, x' 'y-1/2, z, -x-1/2' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Fe1 0.0000 0.5000 0.5000 0.0180(2) Uani d S 1 . . Fe N1 0.03185(11) 0.57209(11) 0.42297(11) 0.0220(5) Uani d . 1 . . N H1A -0.0004(17) 0.5942(16) 0.4034(16) 0.033 Uiso d . 1 . . H S1 0.10695(3) 0.60826(3) 0.41344(3) 0.02230(18) Uani d . 1 . . S C1 0.12315(14) 0.61979(13) 0.32077(13) 0.0256(5) Uani d . 1 . . C C2 0.06855(15) 0.63534(14) 0.27394(14) 0.0313(6) Uani d . 1 . . C H2 0.0215 0.6423 0.2906 0.038 Uiso calc R 1 . . H C3 0.08410(18) 0.64050(16) 0.20221(15) 0.0412(7) Uani d . 1 . . C H3 0.0475 0.6508 0.1692 0.049 Uiso calc R 1 . . H C4 0.15299(19) 0.63060(16) 0.17889(16) 0.0445(8) Uani d . 1 . . C H4 0.1631 0.6340 0.1296 0.053 Uiso calc R 1 . . H C5 0.20720(18) 0.61597(16) 0.22546(17) 0.0433(8) Uani d . 1 . . C H5 0.2544 0.6103 0.2087 0.052 Uiso calc R 1 . . H C6 0.19204(15) 0.60964(15) 0.29753(15) 0.0341(6) Uani d . 1 . . C H6 0.2286 0.5985 0.3303 0.041 Uiso calc R 1 . . H C7 0.10215(13) 0.69942(13) 0.44071(13) 0.0237(5) Uani d . 1 . . C C8 0.16229(14) 0.74159(14) 0.43413(14) 0.0315(6) Uani d . 1 . . C H8 0.2041 0.7232 0.4129 0.038 Uiso calc R 1 . . H C9 0.16052(15) 0.81049(15) 0.45880(15) 0.0346(6) Uani d . 1 . . C H9 0.2014 0.8396 0.4547 0.042 Uiso calc R 1 . . H C10 0.09977(16) 0.83715(14) 0.48932(14) 0.0338(6) Uani d . 1 . . C H10 0.0987 0.8847 0.5058 0.041 Uiso calc R 1 . . H C11 0.04041(15) 0.79486(14) 0.49594(14) 0.0310(6) Uani d . 1 . . C H11 -0.0013 0.8135 0.5173 0.037 Uiso calc R 1 . . H C12 0.04108(13) 0.72533(13) 0.47173(13) 0.0264(6) Uani d . 1 . . C H12 0.0003 0.6961 0.4764 0.032 Uiso calc R 1 . . H Cl1 -0.12579(3) 0.62579(3) 0.37421(3) 0.0303(3) Uani d S 1 . . Cl Cl2 0.0000 0.5000 0.0000 0.0911(10) Uani d S 1 . . Cl loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Fe1 0.0180(2) 0.0180(2) 0.0180(2) -0.00028(18) 0.00028(18) -0.00028(18) N1 0.0199(10) 0.0208(11) 0.0252(11) 0.0008(8) 0.0010(9) 0.0026(9) S1 0.0206(3) 0.0216(3) 0.0246(3) -0.0003(2) 0.0014(2) 0.0042(2) C1 0.0313(14) 0.0198(12) 0.0257(13) -0.0024(10) 0.0065(11) 0.0023(10) C2 0.0354(15) 0.0303(14) 0.0282(14) -0.0007(12) 0.0017(11) 0.0048(11) C3 0.0576(19) 0.0379(17) 0.0280(15) -0.0058(15) -0.0020(14) 0.0042(12) C4 0.068(2) 0.0356(16) 0.0296(15) -0.0093(15) 0.0160(15) 0.0006(13) C5 0.0473(18) 0.0380(16) 0.0446(18) -0.0018(14) 0.0229(15) 0.0012(14) C6 0.0317(14) 0.0318(14) 0.0390(16) -0.0018(12) 0.0077(12) 0.0025(12) C7 0.0265(13) 0.0221(12) 0.0224(12) -0.0033(10) -0.0038(10) 0.0035(10) C8 0.0274(13) 0.0325(15) 0.0345(15) -0.0034(11) -0.0004(11) 0.0039(12) C9 0.0349(15) 0.0299(14) 0.0391(16) -0.0107(12) -0.0046(13) 0.0045(12) C10 0.0478(17) 0.0244(13) 0.0291(14) -0.0051(12) -0.0049(13) 0.0010(11) C11 0.0390(16) 0.0269(14) 0.0271(14) 0.0002(11) 0.0037(12) -0.0010(11) C12 0.0283(14) 0.0253(13) 0.0255(13) -0.0026(10) 0.0009(11) 0.0030(10) Cl1 0.0303(3) 0.0303(3) 0.0303(3) 0.0054(2) -0.0054(2) 0.0054(2) Cl2 0.0911(10) 0.0911(10) 0.0911(10) -0.0293(8) 0.0293(8) 0.0293(8) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Fe1 N1 . 2.078(2) y N1 S1 . 1.582(2) ? N1 H1A . 0.82(3) ? S1 C1 . 1.787(3) ? S1 C7 . 1.797(2) ? C1 C6 . 1.384(4) ? C1 C2 . 1.388(4) ? C2 C3 . 1.387(4) ? C2 H2 . 0.9500 ? C3 C4 . 1.384(5) ? C3 H3 . 0.9500 ? C4 C5 . 1.376(5) ? C4 H4 . 0.9500 ? C5 C6 . 1.394(4) ? C5 H5 . 0.9500 ? C6 H6 . 0.9500 ? C7 C12 . 1.381(4) ? C7 C8 . 1.391(4) ? C8 C9 . 1.380(4) ? C8 H8 . 0.9500 ? C9 C10 . 1.377(4) ? C9 H9 . 0.9500 ? C10 C11 . 1.380(4) ? C10 H10 . 0.9500 ? C11 C12 . 1.388(4) ? C11 H11 . 0.9500 ? C12 H12 . 0.9500 ?