#------------------------------------------------------------------------------ #$Date: 2016-02-16 20:30:59 +0000 (Tue, 16 Feb 2016) $ #$Revision: 176467 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/01/4000126.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_4000126 _journal_name_full 'Chemistry of Materials' _journal_paper_doi 10.1021/cm010808y _journal_year 2002 _chemical_formula_sum 'C14 H12 Cl4 Co0.3 Ga0.7 S12' _chemical_formula_weight 773.26 _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 _cell_angle_beta 119 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 24.163(4) _cell_length_b 5.841(2) _cell_length_c 22.577(4) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293.2 _cell_measurement_theta_max 14.3 _cell_measurement_theta_min 10.5 _cell_volume 2779.5(9) _diffrn_ambient_temperature 293.2 _diffrn_measurement_device AFC7R _diffrn_measurement_method \w-2\q _diffrn_orient_matrix_UB_11 0.04693 _diffrn_orient_matrix_UB_12 -0.01694 _diffrn_orient_matrix_UB_13 0.01981 _diffrn_orient_matrix_UB_21 0.00538 _diffrn_orient_matrix_UB_22 0.01021 _diffrn_orient_matrix_UB_23 0.04674 _diffrn_orient_matrix_UB_31 -0.00436 _diffrn_orient_matrix_UB_32 -0.17007 _diffrn_orient_matrix_UB_33 0.00084 _diffrn_radiation_detector 'scintillation counter' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_reflns_av_R_equivalents 0.10627 _diffrn_reflns_av_sigmaI/netI 0.390 _diffrn_reflns_limit_h_max 29 _diffrn_reflns_limit_h_min -34 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 4527 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_reflns_theta_max 30.02 _diffrn_reflns_theta_min 1.03 _diffrn_standards_decay_% -4.50 _diffrn_standards_interval_count 150 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 1.085 _exptl_absorpt_correction_type none _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 0.924 _exptl_crystal_density_meas ? _exptl_crystal_description prismatic _exptl_crystal_F_000 771.60 _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _reflns_number_gt 830 _reflns_number_total 4425 _reflns_threshold_expression I>3.00\s(I) _cod_original_sg_symbol_H-M 'C 2/c' _cod_original_formula_sum 'C14 H12 Cl4 Co0.30 Ga0.70 S12 ' _cod_database_code 4000126 loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x, +y,1/2-z' ' -x, -y, -z' ' +x, -y,1/2+z' '1/2+x,1/2+y, +z' 1/2-x,1/2+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_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_refinement_flags _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom Ga(1) 0.5000 0.5201(9) 0.2500 0.050(2) 0.40(1) S Uani d ? Cl(1) 0.5095(5) 0.309(2) 0.3322(4) 0.113(4) 1.000 . Uani d ? Cl(2) 0.5859(4) 0.728(2) 0.2862(5) 0.118(4) 1.000 . Uani d ? S(1) 0.3301(4) -0.313(1) -0.1629(4) 0.071(3) 1.000 . Uani d ? S(2) 0.4479(3) -0.314(1) -0.0060(3) 0.059(2) 1.000 . Uani d ? S(3) 0.2804(3) 0.094(1) -0.1227(3) 0.047(2) 1.000 . Uani d ? S(4) 0.3864(3) 0.098(1) 0.0163(3) 0.047(2) 1.000 . Uani d ? S(5) 0.2207(3) 0.539(1) -0.0869(3) 0.040(2) 1.000 . Uani d ? S(6) 0.3303(3) 0.533(1) 0.0529(3) 0.040(2) 1.000 . Uani d ? C(1) 0.346(2) -0.140(6) -0.218(1) 0.10(1) 1.000 . Uani d ? C(2) 0.501(1) -0.210(5) 0.077(1) 0.07(1) 1.000 . Uani d ? C(3) 0.388(1) -0.116(4) -0.037(1) 0.037(7) 1.000 . Uani d ? C(4) 0.339(1) -0.114(4) -0.101(1) 0.039(7) 1.000 . Uani d ? C(5) 0.3166(9) 0.231(4) -0.043(1) 0.033(6) 1.000 . Uani d ? C(6) 0.2914(9) 0.414(4) -0.0274(9) 0.030(6) 1.000 . Uani d ? C(7) 0.2254(8) 0.758(4) -0.0323(9) 0.029(6) 1.000 . Uani d ? H(1) 0.3605 0.0116 -0.1993 0.100 1.000 . Uiso c ? H(2) 0.3783 -0.2053 -0.2260 0.100 1.000 . Uiso c ? H(3) 0.3087 -0.1187 -0.2617 0.100 1.000 . Uiso c ? H(4) 0.4860 -0.2425 0.1086 0.077 1.000 . Uiso c ? H(5) 0.5426 -0.2783 0.0953 0.077 1.000 . Uiso c ? H(6) 0.5067 -0.0464 0.0774 0.077 1.000 . Uiso c ? loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 5 -1 -3 2 0 2 5 -1 -4