data_galka _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'As7.52 Cs1.98 Cu2.16 Hg9.84 S24 Sb0.48 Tl0 Zn0' _chemical_formula_weight 3765.52 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'As' 'As' 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cs' 'Cs' -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Hg' 'Hg' -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cu' 'Cu' 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Sb' 'Sb' -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Zn' 'Zn' 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Tl' 'Tl' -2.8358 9.6688 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting 'cubic' _symmetry_space_group_name_H-M I-43m loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, -z' '-x, -y, z' '-x, y, -z' 'y, -x, -z' '-y, -x, z' '-y, x, -z' 'y, x, z' 'y, z, x' '-y, -z, x' 'y, -z, -x' '-y, z, -x' 'z, -y, -x' 'z, y, x' '-z, y, -x' '-z, -y, x' 'z, x, y' '-z, x, -y' '-z, -x, y' 'z, -x, -y' 'x, z, y' 'x, -z, -y' '-x, z, -y' '-x, -z, y' 'x+1/2, y+1/2, z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, -x+1/2, z+1/2' '-y+1/2, x+1/2, -z+1/2' 'y+1/2, x+1/2, z+1/2' 'y+1/2, z+1/2, x+1/2' '-y+1/2, -z+1/2, x+1/2' 'y+1/2, -z+1/2, -x+1/2' '-y+1/2, z+1/2, -x+1/2' 'z+1/2, -y+1/2, -x+1/2' 'z+1/2, y+1/2, x+1/2' '-z+1/2, y+1/2, -x+1/2' '-z+1/2, -y+1/2, x+1/2' 'z+1/2, x+1/2, y+1/2' '-z+1/2, x+1/2, -y+1/2' '-z+1/2, -x+1/2, y+1/2' 'z+1/2, -x+1/2, -y+1/2' 'x+1/2, z+1/2, y+1/2' 'x+1/2, -z+1/2, -y+1/2' '-x+1/2, z+1/2, -y+1/2' '-x+1/2, -z+1/2, y+1/2' _cell_length_a 10.405(3) _cell_length_b 10.405(3) _cell_length_c 10.405(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1126.5(6) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description 'anhedral' _exptl_crystal_colour 'red' _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 5.551 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1615.4 _exptl_absorpt_coefficient_mu 42.842 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.319 _exptl_absorpt_correction_T_max 0.373 _exptl_absorpt_process_details 'SADABS(Sheldrick 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 2162 _diffrn_reflns_av_R_equivalents 0.0389 _diffrn_reflns_av_sigmaI/netI 0.0265 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 2.77 _diffrn_reflns_theta_max 26.27 _reflns_number_total 237 _reflns_number_gt 208 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0107P)^2^+29.0257P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens 'none' _refine_ls_hydrogen_treatment 'none' _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.92(4) _refine_ls_number_reflns 237 _refine_ls_number_parameters 17 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0408 _refine_ls_R_factor_gt 0.0294 _refine_ls_wR_factor_ref 0.0577 _refine_ls_wR_factor_gt 0.0515 _refine_ls_goodness_of_fit_ref 1.150 _refine_ls_restrained_S_all 1.150 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Hg Hg 0.2500 0.5000 0.0000 0.0389(4) Uani 0.82(3) 4 d SP . . Cu Cu 0.2500 0.5000 0.0000 0.0389(4) Uani 0.18(3) 4 d SP . . Cs Cs 0.0000 0.0000 0.0000 0.0710(18) Uani 0.99(2) 24 d SP . . As As 0.2458(3) 0.2458(3) 0.2458(3) 0.0203(8) Uani 0.94(4) 6 d SP . . Sb Sb 0.2458(3) 0.2458(3) 0.2458(3) 0.0203(8) Uani 0.06(4) 6 d SP . . S S 0.3882(3) 0.3882(3) 0.1626(4) 0.0244(16) Uani 1 2 d S . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Hg 0.0643(8) 0.0262(4) 0.0262(4) 0.000 0.000 0.000 Cu 0.0643(8) 0.0262(4) 0.0262(4) 0.000 0.000 0.000 Cs 0.0710(18) 0.0710(18) 0.0710(18) 0.000 0.000 0.000 As 0.0203(8) 0.0203(8) 0.0203(8) -0.0025(5) -0.0025(5) -0.0025(5) Sb 0.0203(8) 0.0203(8) 0.0203(8) -0.0025(5) -0.0025(5) -0.0025(5) S 0.0262(18) 0.0262(18) 0.021(2) 0.0009(11) 0.0009(11) -0.0091(18) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Hg S 2.507(3) 34_554 ? Hg S 2.507(3) 2_565 ? Hg S 2.507(3) 36 ? Hg S 2.507(3) . ? Cs S 3.877(4) 25_444 ? Cs S 3.877(4) 38_444 ? Cs S 3.877(4) 33_444 ? Cs S 3.877(4) 40_554 ? Cs S 3.877(4) 39_545 ? Cs S 3.877(4) 35_455 ? Cs S 3.877(4) 26_455 ? Cs S 3.877(4) 34_554 ? Cs S 3.877(4) 28_545 ? Cs S 3.877(4) 27_554 ? Cs S 3.877(4) 37_455 ? Cs S 3.877(4) 36_545 ? As S 2.267(4) 14 ? As S 2.267(4) 9 ? As S 2.267(4) . ? S Cu 2.507(3) 7_655 ? S Hg 2.507(3) 7_655 ? S Cs 3.877(4) 25 ? 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_3 _geom_angle_publ_flag S Hg S 109.21(9) 34_554 2_565 ? S Hg S 110.00(18) 34_554 36 ? S Hg S 109.21(9) 2_565 36 ? S Hg S 109.21(9) 34_554 . ? S Hg S 110.00(18) 2_565 . ? S Hg S 109.21(9) 36 . ? S Cs S 50.69(10) 25_444 38_444 ? S Cs S 50.69(10) 25_444 33_444 ? S Cs S 50.69(10) 38_444 33_444 ? S Cs S 95.17(2) 25_444 40_554 ? S Cs S 145.07(8) 38_444 40_554 ? S Cs S 116.96(4) 33_444 40_554 ? S Cs S 116.96(4) 25_444 39_545 ? S Cs S 145.07(8) 38_444 39_545 ? S Cs S 95.17(2) 33_444 39_545 ? S Cs S 50.23(12) 40_554 39_545 ? S Cs S 116.96(4) 25_444 35_455 ? S Cs S 95.17(2) 38_444 35_455 ? S Cs S 145.07(8) 33_444 35_455 ? S Cs S 95.17(2) 40_554 35_455 ? S Cs S 116.96(4) 39_545 35_455 ? S Cs S 145.07(8) 25_444 26_455 ? S Cs S 95.17(2) 38_444 26_455 ? S Cs S 116.96(4) 33_444 26_455 ? S Cs S 116.96(4) 40_554 26_455 ? S Cs S 95.17(2) 39_545 26_455 ? S Cs S 50.69(10) 35_455 26_455 ? S Cs S 95.17(2) 25_444 34_554 ? S Cs S 116.96(4) 38_444 34_554 ? S Cs S 145.07(8) 33_444 34_554 ? S Cs S 50.69(10) 40_554 34_554 ? S Cs S 95.17(2) 39_545 34_554 ? S Cs S 50.23(12) 35_455 34_554 ? S Cs S 95.17(2) 26_455 34_554 ? S Cs S 145.07(8) 25_444 28_545 ? S Cs S 116.96(4) 38_444 28_545 ? S Cs S 95.17(2) 33_444 28_545 ? S Cs S 95.17(2) 40_554 28_545 ? S Cs S 50.69(10) 39_545 28_545 ? S Cs S 95.17(2) 35_455 28_545 ? S Cs S 50.23(12) 26_455 28_545 ? S Cs S 116.96(4) 34_554 28_545 ? S Cs S 50.23(12) 25_444 27_554 ? S Cs S 95.17(2) 38_444 27_554 ? S Cs S 95.17(2) 33_444 27_554 ? S Cs S 50.69(10) 40_554 27_554 ? S Cs S 95.17(2) 39_545 27_554 ? S Cs S 95.17(2) 35_455 27_554 ? S Cs S 145.07(8) 26_455 27_554 ? S Cs S 50.69(10) 34_554 27_554 ? S Cs S 145.07(8) 28_545 27_554 ? S Cs S 95.17(2) 25_444 37_455 ? S Cs S 50.23(12) 38_444 37_455 ? S Cs S 95.17(2) 33_444 37_455 ? S Cs S 145.07(8) 40_554 37_455 ? S Cs S 145.07(8) 39_545 37_455 ? S Cs S 50.69(10) 35_455 37_455 ? S Cs S 50.69(10) 26_455 37_455 ? S Cs S 95.17(2) 34_554 37_455 ? S Cs S 95.17(2) 28_545 37_455 ? S Cs S 116.96(4) 27_554 37_455 ? S Cs S 95.17(2) 25_444 36_545 ? S Cs S 95.17(2) 38_444 36_545 ? S Cs S 50.23(12) 33_444 36_545 ? S Cs S 95.17(2) 40_554 36_545 ? S Cs S 50.69(10) 39_545 36_545 ? S Cs S 145.07(8) 35_455 36_545 ? S Cs S 95.17(2) 26_455 36_545 ? S Cs S 145.07(8) 34_554 36_545 ? S Cs S 50.69(10) 28_545 36_545 ? S Cs S 116.96(4) 27_554 36_545 ? S Cs S 116.96(4) 37_455 36_545 ? S As S 94.1(2) 14 9 ? S As S 94.1(2) 14 . ? S As S 94.1(2) 9 . ? As S Cu 100.72(12) . 7_655 ? As S Hg 100.72(12) . . ? Cu S Hg 94.40(14) 7_655 . ? As S Hg 100.72(12) . 7_655 ? Cu S Hg 0.0 7_655 7_655 ? Hg S Hg 94.40(14) . 7_655 ? As S Cs 92.68(18) . 25 ? Cu S Cs 130.09(7) 7_655 25 ? Hg S Cs 130.09(7) . 25 ? Hg S Cs 130.09(7) 7_655 25 ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 26.27 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 1.824 _refine_diff_density_min -2.487 _refine_diff_density_rms 0.207