data_86babsx _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'K1.90 Mn0.95 S6 Sn2.05' _chemical_formula_weight 562.16 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'K' 'K' 0.2009 0.2494 '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' 'Sn' 'Sn' -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Trigonal _symmetry_space_group_name_H-M R-3m loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z' 'x-y, -y, -z' '-x, -x+y, -z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'y+2/3, x+1/3, -z+1/3' 'x-y+2/3, -y+1/3, -z+1/3' '-x+2/3, -x+y+1/3, -z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 'y+1/3, x+2/3, -z+2/3' 'x-y+1/3, -y+2/3, -z+2/3' '-x+1/3, -x+y+2/3, -z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-y, -x, z' '-x+y, y, z' 'x, x-y, z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-y+2/3, -x+1/3, z+1/3' '-x+y+2/3, y+1/3, z+1/3' 'x+2/3, x-y+1/3, z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' '-y+1/3, -x+2/3, z+2/3' '-x+y+1/3, y+2/3, z+2/3' 'x+1/3, x-y+2/3, z+2/3' _cell_length_a 3.6969(5) _cell_length_b 3.6969(5) _cell_length_c 25.403(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 300.67(8) _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 plate _exptl_crystal_colour 'dark brown' _exptl_crystal_size_max 0.130 _exptl_crystal_size_mid 0.122 _exptl_crystal_size_min 0.006 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 3.105 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 258 _exptl_absorpt_coefficient_mu 6.845 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.450 _exptl_absorpt_correction_T_max 0.960 _exptl_absorpt_process_details SADABS _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 'Bruker Smart platform CCD diffractometer' _diffrn_measurement_method '\w scan and 4\f positions' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 989 _diffrn_reflns_av_R_equivalents 0.0482 _diffrn_reflns_av_sigmaI/netI 0.0197 _diffrn_reflns_limit_h_min -4 _diffrn_reflns_limit_h_max 4 _diffrn_reflns_limit_k_min -4 _diffrn_reflns_limit_k_max 4 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 4.81 _diffrn_reflns_theta_max 26.76 _reflns_number_total 110 _reflns_number_gt 108 _reflns_threshold_expression >2sigma(I) _computing_data_collection SMART _computing_cell_refinement SAINT _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics CrystalMaker _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^)+(0.0299P)^2^+6.7933P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens ? _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 110 _refine_ls_number_parameters 12 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0278 _refine_ls_R_factor_gt 0.0264 _refine_ls_wR_factor_ref 0.0686 _refine_ls_wR_factor_gt 0.0658 _refine_ls_goodness_of_fit_ref 1.192 _refine_ls_restrained_S_all 1.186 _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 Sn1 Sn 0.0000 0.0000 0.0000 0.0130(4) Uani 0.690(19) 12 d SP . . Mn1 Mn 0.0000 0.0000 0.0000 0.0130(4) Uani 0.310(19) 12 d SP . . S1 S 0.3333 -0.3333 0.05650(9) 0.0171(8) Uani 1 6 d S . . K1 K 0.6667 -0.6667 0.1664(8) 0.064(6) Uiso 0.204(10) 6 d SP . . K2 K 0.8333 -0.3333 0.1667 0.042(9) Uiso 0.072(7) 4 d SP . . 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 Sn1 0.0090(5) 0.0090(5) 0.0211(6) 0.000 0.000 0.0045(2) Mn1 0.0090(5) 0.0090(5) 0.0211(6) 0.000 0.000 0.0045(2) S1 0.0149(9) 0.0149(9) 0.0215(13) 0.000 0.000 0.0074(5) _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 Sn1 S1 2.5721(13) 19_655 ? Sn1 S1 2.5721(13) 1_455 ? Sn1 S1 2.5721(13) 19_545 ? Sn1 S1 2.5721(13) 1_565 ? Sn1 S1 2.5721(13) . ? Sn1 S1 2.5722(13) 19 ? S1 Mn1 2.5721(13) 1_655 ? S1 Sn1 2.5721(13) 1_655 ? S1 Mn1 2.5722(13) 1_545 ? S1 Sn1 2.5722(13) 1_545 ? S1 K2 3.354(2) 3_655 ? S1 K2 3.354(2) 1_455 ? S1 K2 3.354(2) 2_545 ? S1 K2 3.354(2) 2_535 ? S1 K2 3.354(2) 3_765 ? S1 K2 3.354(2) . ? K1 K2 1.0672(2) 2_535 ? K1 K2 1.0672(2) 3_755 ? K1 K2 1.0672(2) . ? K1 K1 2.1344(4) 25_635 ? K1 K1 2.1345(4) 25_535 ? K1 K1 2.1345(5) 25_645 ? K1 K2 2.8236(4) 1_445 ? K1 K2 2.8236(4) 3_655 ? K1 K2 2.8236(4) 1_545 ? K1 K2 2.8236(4) 2_635 ? K1 K2 2.8236(4) 3_765 ? K1 K2 2.8236(4) 2_645 ? K2 K1 1.0672(3) 25_645 ? K2 K2 1.8484(2) 2_535 ? K2 K2 1.8484(2) 3_755 ? K2 K2 1.8485(2) 3_765 ? K2 K2 1.8485(3) 2_645 ? K2 K1 2.8235(4) 25_635 ? K2 K1 2.8236(4) 1_665 ? K2 K1 2.8236(4) 25_535 ? K2 K1 2.8236(4) 1_565 ? K2 K2 3.2016(4) 27_545 ? K2 K2 3.2016(4) 3_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 S1 Sn1 S1 180.00(9) 19_655 1_455 ? S1 Sn1 S1 91.89(6) 19_655 19_545 ? S1 Sn1 S1 88.11(6) 1_455 19_545 ? S1 Sn1 S1 88.11(6) 19_655 1_565 ? S1 Sn1 S1 91.89(6) 1_455 1_565 ? S1 Sn1 S1 180.00(9) 19_545 1_565 ? S1 Sn1 S1 88.12(6) 19_655 . ? S1 Sn1 S1 91.88(6) 1_455 . ? S1 Sn1 S1 88.12(6) 19_545 . ? S1 Sn1 S1 91.88(6) 1_565 . ? S1 Sn1 S1 91.88(6) 19_655 19 ? S1 Sn1 S1 88.11(6) 1_455 19 ? S1 Sn1 S1 91.88(6) 19_545 19 ? S1 Sn1 S1 88.12(6) 1_565 19 ? S1 Sn1 S1 180.0 . 19 ? Sn1 S1 Mn1 91.88(6) . 1_655 ? Sn1 S1 Sn1 91.88(6) . 1_655 ? Mn1 S1 Sn1 0.0 1_655 1_655 ? Sn1 S1 Mn1 91.88(6) . 1_545 ? Mn1 S1 Mn1 91.88(6) 1_655 1_545 ? Sn1 S1 Mn1 91.88(6) 1_655 1_545 ? Sn1 S1 Sn1 91.88(6) . 1_545 ? Mn1 S1 Sn1 91.88(6) 1_655 1_545 ? Sn1 S1 Sn1 91.88(6) 1_655 1_545 ? Mn1 S1 Sn1 0.0 1_545 1_545 ? Sn1 S1 K2 117.75(3) . 3_655 ? Mn1 S1 K2 149.51(5) 1_655 3_655 ? Sn1 S1 K2 149.51(5) 1_655 3_655 ? Mn1 S1 K2 93.99(2) 1_545 3_655 ? Sn1 S1 K2 93.99(2) 1_545 3_655 ? Sn1 S1 K2 93.99(2) . 1_455 ? Mn1 S1 K2 149.51(5) 1_655 1_455 ? Sn1 S1 K2 149.51(5) 1_655 1_455 ? Mn1 S1 K2 117.75(3) 1_545 1_455 ? Sn1 S1 K2 117.75(3) 1_545 1_455 ? K2 S1 K2 31.99(2) 3_655 1_455 ? Sn1 S1 K2 93.99(2) . 2_545 ? Mn1 S1 K2 117.75(3) 1_655 2_545 ? Sn1 S1 K2 117.75(3) 1_655 2_545 ? Mn1 S1 K2 149.51(5) 1_545 2_545 ? Sn1 S1 K2 149.51(5) 1_545 2_545 ? K2 S1 K2 57.02(4) 3_655 2_545 ? K2 S1 K2 31.99(2) 1_455 2_545 ? Sn1 S1 K2 149.51(5) . 2_535 ? Mn1 S1 K2 117.75(3) 1_655 2_535 ? Sn1 S1 K2 117.75(3) 1_655 2_535 ? Mn1 S1 K2 93.99(2) 1_545 2_535 ? Sn1 S1 K2 93.99(2) 1_545 2_535 ? K2 S1 K2 31.99(2) 3_655 2_535 ? K2 S1 K2 57.02(4) 1_455 2_535 ? K2 S1 K2 66.89(5) 2_545 2_535 ? Sn1 S1 K2 117.75(3) . 3_765 ? Mn1 S1 K2 93.99(2) 1_655 3_765 ? Sn1 S1 K2 93.99(2) 1_655 3_765 ? Mn1 S1 K2 149.51(5) 1_545 3_765 ? Sn1 S1 K2 149.51(5) 1_545 3_765 ? K2 S1 K2 66.89(5) 3_655 3_765 ? K2 S1 K2 57.02(4) 1_455 3_765 ? K2 S1 K2 31.99(2) 2_545 3_765 ? K2 S1 K2 57.02(4) 2_535 3_765 ? Sn1 S1 K2 149.51(5) . . ? Mn1 S1 K2 93.99(2) 1_655 . ? Sn1 S1 K2 93.99(2) 1_655 . ? Mn1 S1 K2 117.75(3) 1_545 . ? Sn1 S1 K2 117.75(3) 1_545 . ? K2 S1 K2 57.02(4) 3_655 . ? K2 S1 K2 66.89(5) 1_455 . ? K2 S1 K2 57.02(4) 2_545 . ? K2 S1 K2 31.99(2) 2_535 . ? K2 S1 K2 31.99(2) 3_765 . ? K2 K1 K2 120.00(4) 2_535 3_755 ? K2 K1 K2 120.00(4) 2_535 . ? K2 K1 K2 119.99(4) 3_755 . ? K2 K1 K1 120.00(3) 2_535 25_635 ? K2 K1 K1 0.0 3_755 25_635 ? K2 K1 K1 119.99(3) . 25_635 ? K2 K1 K1 0.0 2_535 25_535 ? K2 K1 K1 120.00(3) 3_755 25_535 ? K2 K1 K1 119.99(3) . 25_535 ? K1 K1 K1 120.00(3) 25_635 25_535 ? K2 K1 K1 119.99(3) 2_535 25_645 ? K2 K1 K1 120.00(3) 3_755 25_645 ? K2 K1 K1 0.0 . 25_645 ? K1 K1 K1 120.00(3) 25_635 25_645 ? K1 K1 K1 119.99(3) 25_535 25_645 ? K2 K1 K2 19.108(11) 2_535 1_445 ? K2 K1 K2 100.892(11) 3_755 1_445 ? K2 K1 K2 139.10(3) . 1_445 ? K1 K1 K2 100.892(9) 25_635 1_445 ? K1 K1 K2 19.108(11) 25_535 1_445 ? K1 K1 K2 139.10(2) 25_645 1_445 ? K2 K1 K2 19.108(11) 2_535 3_655 ? K2 K1 K2 139.10(3) 3_755 3_655 ? K2 K1 K2 100.892(11) . 3_655 ? K1 K1 K2 139.10(2) 25_635 3_655 ? K1 K1 K2 19.108(10) 25_535 3_655 ? K1 K1 K2 100.892(9) 25_645 3_655 ? K2 K1 K2 38.213(1) 1_445 3_655 ? K2 K1 K2 100.893(11) 2_535 1_545 ? K2 K1 K2 19.108(11) 3_755 1_545 ? K2 K1 K2 139.10(3) . 1_545 ? K1 K1 K2 19.108(11) 25_635 1_545 ? K1 K1 K2 100.893(9) 25_535 1_545 ? K1 K1 K2 139.10(2) 25_645 1_545 ? K2 K1 K2 81.787(3) 1_445 1_545 ? K2 K1 K2 120.000(5) 3_655 1_545 ? K2 K1 K2 139.10(3) 2_535 2_635 ? K2 K1 K2 19.108(11) 3_755 2_635 ? K2 K1 K2 100.892(11) . 2_635 ? K1 K1 K2 19.108(10) 25_635 2_635 ? K1 K1 K2 139.10(2) 25_535 2_635 ? K1 K1 K2 100.892(9) 25_645 2_635 ? K2 K1 K2 120.000(5) 1_445 2_635 ? K2 K1 K2 158.212(16) 3_655 2_635 ? K2 K1 K2 38.213(1) 1_545 2_635 ? K2 K1 K2 100.892(11) 2_535 3_765 ? K2 K1 K2 139.10(3) 3_755 3_765 ? K2 K1 K2 19.108(11) . 3_765 ? K1 K1 K2 139.10(2) 25_635 3_765 ? K1 K1 K2 100.892(10) 25_535 3_765 ? K1 K1 K2 19.108(10) 25_645 3_765 ? K2 K1 K2 120.000(5) 1_445 3_765 ? K2 K1 K2 81.786(3) 3_655 3_765 ? K2 K1 K2 158.211(16) 1_545 3_765 ? K2 K1 K2 119.999(5) 2_635 3_765 ? K2 K1 K2 139.10(3) 2_535 2_645 ? K2 K1 K2 100.892(11) 3_755 2_645 ? K2 K1 K2 19.108(11) . 2_645 ? K1 K1 K2 100.892(10) 25_635 2_645 ? K1 K1 K2 139.10(2) 25_535 2_645 ? K1 K1 K2 19.108(10) 25_645 2_645 ? K2 K1 K2 158.211(16) 1_445 2_645 ? K2 K1 K2 119.999(5) 3_655 2_645 ? K2 K1 K2 119.999(6) 1_545 2_645 ? K2 K1 K2 81.786(3) 2_635 2_645 ? K2 K1 K2 38.213(1) 3_765 2_645 ? K1 K2 K1 180.0 . 25_645 ? K1 K2 K2 30.002(19) . 2_535 ? K1 K2 K2 149.997(19) 25_645 2_535 ? K1 K2 K2 30.003(19) . 3_755 ? K1 K2 K2 150.00(2) 25_645 3_755 ? K2 K2 K2 60.0 2_535 3_755 ? K1 K2 K2 149.998(19) . 3_765 ? K1 K2 K2 30.00(2) 25_645 3_765 ? K2 K2 K2 120.0 2_535 3_765 ? K2 K2 K2 180.0 3_755 3_765 ? K1 K2 K2 149.998(19) . 2_645 ? K1 K2 K2 30.003(19) 25_645 2_645 ? K2 K2 K2 180.0 2_535 2_645 ? K2 K2 K2 120.000(1) 3_755 2_645 ? K2 K2 K2 60.0 3_765 2_645 ? K1 K2 K1 40.90(2) . 25_635 ? K1 K2 K1 139.10(3) 25_645 25_635 ? K2 K2 K1 70.894(1) 2_535 25_635 ? K2 K2 K1 10.894(8) 3_755 25_635 ? K2 K2 K1 169.105(9) 3_765 25_635 ? K2 K2 K1 109.107(1) 2_645 25_635 ? K1 K2 K1 139.10(2) . 1_665 ? K1 K2 K1 40.90(2) 25_645 1_665 ? K2 K2 K1 169.106(8) 2_535 1_665 ? K2 K2 K1 109.107(1) 3_755 1_665 ? K2 K2 K1 70.893(1) 3_765 1_665 ? K2 K2 K1 10.894(8) 2_645 1_665 ? K1 K2 K1 98.214(2) 25_635 1_665 ? K1 K2 K1 40.90(2) . 25_535 ? K1 K2 K1 139.10(2) 25_645 25_535 ? K2 K2 K1 10.895(8) 2_535 25_535 ? K2 K2 K1 70.894(1) 3_755 25_535 ? K2 K2 K1 109.106(1) 3_765 25_535 ? K2 K2 K1 169.105(8) 2_645 25_535 ? K1 K2 K1 81.787(3) 25_635 25_535 ? K1 K2 K1 180.0 1_665 25_535 ? K1 K2 K1 139.10(2) . 1_565 ? K1 K2 K1 40.90(2) 25_645 1_565 ? K2 K2 K1 109.1 2_535 1_565 ? K2 K2 K1 169.106(7) 3_755 1_565 ? K2 K2 K1 10.895(8) 3_765 1_565 ? K2 K2 K1 70.894(1) 2_645 1_565 ? K1 K2 K1 180.0 25_635 1_565 ? K1 K2 K1 81.786(2) 1_665 1_565 ? K1 K2 K1 98.213(2) 25_535 1_565 ? K1 K2 K2 120.000(7) . 27_545 ? K1 K2 K2 60.001(6) 25_645 27_545 ? K2 K2 K2 150.0 2_535 27_545 ? K2 K2 K2 90.0 3_755 27_545 ? K2 K2 K2 90.0 3_765 27_545 ? K2 K2 K2 30.0 2_645 27_545 ? K1 K2 K2 79.1 25_635 27_545 ? K1 K2 K2 19.107(5) 1_665 27_545 ? K1 K2 K2 160.893(4) 25_535 27_545 ? K1 K2 K2 100.893(1) 1_565 27_545 ? K1 K2 K2 60.001(7) . 3_655 ? K1 K2 K2 119.999(6) 25_645 3_655 ? K2 K2 K2 30.0 2_535 3_655 ? K2 K2 K2 90.0 3_755 3_655 ? K2 K2 K2 90.0 3_765 3_655 ? K2 K2 K2 150.0 2_645 3_655 ? K1 K2 K2 100.9 25_635 3_655 ? K1 K2 K2 160.893(5) 1_665 3_655 ? K1 K2 K2 19.107(4) 25_535 3_655 ? K1 K2 K2 79.106(1) 1_565 3_655 ? K2 K2 K2 180.0 27_545 3_655 ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 26.76 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 1.519 _refine_diff_density_min -0.995 _refine_diff_density_rms 0.214