data_manganoquadratite _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Ag8 As6 Cu0 Mn8 S24 Sb2' _chemical_formula_weight 2764.94 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Ag' 'Ag' -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'As' 'As' 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Mn' 'Mn' 0.3368 0.7283 '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' 'Sb' 'Sb' -0.5866 1.5461 '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' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x, z+3/4' '-x, -y, z+1/2' 'y, -x, z+1/4' 'x, -y, -z+1/2' 'y, x, -z+1/4' '-x, y, -z' '-y, -x, -z+3/4' _cell_length_a 5.4496(5) _cell_length_b 5.4496(5) _cell_length_c 32.9490(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 978.52(13) _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 ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 4.692 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1260 _exptl_absorpt_coefficient_mu 14.059 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _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 2896 _diffrn_reflns_av_R_equivalents 0.0624 _diffrn_reflns_av_sigmaI/netI 0.0915 _diffrn_reflns_limit_h_min -4 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 1 _diffrn_reflns_limit_l_min -46 _diffrn_reflns_limit_l_max 38 _diffrn_reflns_theta_min 4.17 _diffrn_reflns_theta_max 31.75 _reflns_number_total 1532 _reflns_number_gt 907 _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^)+(0.0618P)^2^+3.0204P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _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 0.08(3) _refine_ls_number_reflns 1532 _refine_ls_number_parameters 58 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1425 _refine_ls_R_factor_gt 0.0863 _refine_ls_wR_factor_ref 0.2177 _refine_ls_wR_factor_gt 0.1869 _refine_ls_goodness_of_fit_ref 1.120 _refine_ls_restrained_S_all 1.120 _refine_ls_shift/su_max 0.829 _refine_ls_shift/su_mean 0.015 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 Ag1 Ag 0.7366(3) 0.2344(3) 0.03501(4) 0.0354(5) Uani 1.000(9) 1 d . . . Mn1 Mn 0.2153(6) 0.2153(6) 0.1250 0.0222(11) Uani 1 2 d S . . Mn2 Mn 0.7105(6) 0.7105(6) 0.1250 0.0268(12) Uani 1 2 d S . . As1 As 0.2381(3) 0.7380(3) 0.04809(4) 0.0210(5) Uani 0.799(19) 1 d P . . Sb1 Sb 0.2381(3) 0.7380(3) 0.04809(4) 0.0210(5) Uani 0.201(19) 1 d P . . S1 S 0.1959(8) 0.7001(9) 0.11962(9) 0.0249(9) Uani 1 1 d . . . S2 S 0.6670(9) 0.7092(11) 0.04912(12) 0.0300(12) Uani 1 1 d . . . S3 S 0.2106(10) 0.1632(9) 0.04775(12) 0.0285(12) Uani 1 1 d . . . 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 Ag1 0.0352(10) 0.0337(10) 0.0373(7) -0.0071(6) 0.0089(6) -0.0037(8) Mn1 0.0272(16) 0.0272(16) 0.0123(13) -0.0016(8) 0.0016(8) 0.006(2) Mn2 0.0324(18) 0.0324(18) 0.0156(14) 0.0010(10) -0.0010(10) -0.002(3) As1 0.0173(9) 0.0249(10) 0.0207(6) -0.0014(6) 0.0037(6) -0.0047(7) Sb1 0.0173(9) 0.0249(10) 0.0207(6) -0.0014(6) 0.0037(6) -0.0047(7) S1 0.026(3) 0.034(3) 0.0143(14) 0.0016(17) 0.0055(16) -0.0068(18) S2 0.025(2) 0.046(3) 0.0184(17) 0.001(2) 0.0004(17) -0.006(2) S3 0.042(3) 0.024(2) 0.0197(17) 0.0005(16) -0.001(2) -0.005(2) _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 Ag1 S3 2.645(6) 1_655 ? Ag1 S2 2.656(6) . ? Ag1 S3 2.769(4) 7_655 ? Ag1 S3 2.923(6) . ? Ag1 S2 2.924(6) 1_545 ? Mn1 S3 2.561(4) . ? Mn1 S3 2.561(4) 6 ? Mn1 S1 2.650(6) 6 ? Mn1 S1 2.650(6) . ? Mn1 S1 2.815(6) 1_545 ? Mn1 S1 2.815(6) 6_455 ? Mn2 S2 2.511(4) . ? Mn2 S2 2.511(4) 6 ? Mn2 S1 2.652(5) 6_565 ? Mn2 S1 2.652(5) 1_655 ? Mn2 S1 2.810(5) . ? Mn2 S1 2.810(5) 6 ? As1 S3 2.322(5) 1_565 ? As1 S2 2.343(5) . ? As1 S1 2.377(3) . ? S1 Mn2 2.652(5) 1_455 ? S1 Mn1 2.815(6) 1_565 ? S2 Ag1 2.924(6) 1_565 ? S3 Sb1 2.322(5) 1_545 ? S3 As1 2.322(5) 1_545 ? S3 Ag1 2.645(6) 1_455 ? S3 Ag1 2.769(4) 7_655 ? 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 S3 Ag1 S2 104.75(14) 1_655 . ? S3 Ag1 S3 91.96(15) 1_655 7_655 ? S2 Ag1 S3 108.88(15) . 7_655 ? S3 Ag1 S3 156.25(19) 1_655 . ? S2 Ag1 S3 87.94(16) . . ? S3 Ag1 S3 102.97(13) 7_655 . ? S3 Ag1 S2 87.59(16) 1_655 1_545 ? S2 Ag1 S2 155.11(18) . 1_545 ? S3 Ag1 S2 91.88(14) 7_655 1_545 ? S3 Ag1 S2 73.74(12) . 1_545 ? S3 Mn1 S3 170.2(3) . 6 ? S3 Mn1 S1 94.13(16) . 6 ? S3 Mn1 S1 92.50(14) 6 6 ? S3 Mn1 S1 92.50(14) . . ? S3 Mn1 S1 94.13(16) 6 . ? S1 Mn1 S1 94.8(2) 6 . ? S3 Mn1 S1 80.01(14) . 1_545 ? S3 Mn1 S1 92.78(17) 6 1_545 ? S1 Mn1 S1 90.107(15) 6 1_545 ? S1 Mn1 S1 171.33(17) . 1_545 ? S3 Mn1 S1 92.78(17) . 6_455 ? S3 Mn1 S1 80.01(14) 6 6_455 ? S1 Mn1 S1 171.33(17) 6 6_455 ? S1 Mn1 S1 90.107(15) . 6_455 ? S1 Mn1 S1 85.9(2) 1_545 6_455 ? S2 Mn2 S2 172.1(3) . 6 ? S2 Mn2 S1 93.86(17) . 6_565 ? S2 Mn2 S1 91.58(15) 6 6_565 ? S2 Mn2 S1 91.58(15) . 1_655 ? S2 Mn2 S1 93.86(17) 6 1_655 ? S1 Mn2 S1 92.7(3) 6_565 1_655 ? S2 Mn2 S1 80.97(14) . . ? S2 Mn2 S1 93.33(18) 6 . ? S1 Mn2 S1 90.173(12) 6_565 . ? S1 Mn2 S1 172.18(14) 1_655 . ? S2 Mn2 S1 93.33(18) . 6 ? S2 Mn2 S1 80.97(14) 6 6 ? S1 Mn2 S1 172.18(14) 6_565 6 ? S1 Mn2 S1 90.173(12) 1_655 6 ? S1 Mn2 S1 87.9(2) . 6 ? S3 As1 S2 97.54(17) 1_565 . ? S3 As1 S1 94.88(17) 1_565 . ? S2 As1 S1 94.37(17) . . ? As1 S1 Mn1 98.57(15) . . ? As1 S1 Mn2 99.25(16) . 1_455 ? Mn1 S1 Mn2 93.24(15) . 1_455 ? As1 S1 Mn2 87.96(12) . . ? Mn1 S1 Mn2 88.6(2) . . ? Mn2 S1 Mn2 172.18(14) 1_455 . ? As1 S1 Mn1 88.41(14) . 1_565 ? Mn1 S1 Mn1 171.33(17) . 1_565 ? Mn2 S1 Mn1 90.7(2) 1_455 1_565 ? Mn2 S1 Mn1 86.48(13) . 1_565 ? As1 S2 Mn2 96.22(17) . . ? As1 S2 Ag1 101.8(2) . . ? Mn2 S2 Ag1 99.4(2) . . ? As1 S2 Ag1 93.53(19) . 1_565 ? Mn2 S2 Ag1 98.23(19) . 1_565 ? Ag1 S2 Ag1 155.11(18) . 1_565 ? Sb1 S3 As1 0.00(6) 1_545 1_545 ? Sb1 S3 Mn1 96.04(18) 1_545 . ? As1 S3 Mn1 96.04(18) 1_545 . ? Sb1 S3 Ag1 102.1(2) 1_545 1_455 ? As1 S3 Ag1 102.1(2) 1_545 1_455 ? Mn1 S3 Ag1 98.69(19) . 1_455 ? Sb1 S3 Ag1 97.92(16) 1_545 7_655 ? As1 S3 Ag1 97.92(16) 1_545 7_655 ? Mn1 S3 Ag1 164.2(2) . 7_655 ? Ag1 S3 Ag1 85.68(14) 1_455 7_655 ? Sb1 S3 Ag1 94.01(18) 1_545 . ? As1 S3 Ag1 94.01(18) 1_545 . ? Mn1 S3 Ag1 96.78(18) . . ? Ag1 S3 Ag1 156.25(19) 1_455 . ? Ag1 S3 Ag1 74.83(13) 7_655 . ? _diffrn_measured_fraction_theta_max 0.932 _diffrn_reflns_theta_full 31.75 _diffrn_measured_fraction_theta_full 0.932 _refine_diff_density_max 2.782 _refine_diff_density_min -1.725 _refine_diff_density_rms 0.403