#------------------------------------------------------------------------------ #$Date: 2021-03-30 04:45:26 +0300 (Tue, 30 Mar 2021) $ #$Revision: 263425 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/70/7707020.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_7707020 loop_ _publ_author_name 'Gao, Hongbo' 'Chen, Ruijiao' 'zhang, kewang' 'Abudurusuli, Ailijiang' 'Lai, Kangrong' 'Li, Junjie' _publ_section_title ; Synthesis, Characterization and Theoretical Investigation of the New Chalcohalide Ba4GaS4F3 ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D1DT00800E _journal_year 2021 _chemical_formula_moiety 'Ba4 F3 Ga S4' _chemical_formula_sum 'Ba4 F3 Ga S4' _chemical_formula_weight 804.32 _space_group_crystal_system tetragonal _space_group_IT_number 88 _space_group_name_Hall '-I 4ad' _space_group_name_H-M_alt 'I 41/a :2' _atom_sites_solution_primary iterative _audit_creation_date 2020-12-02 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2020-12-15 deposited with the CCDC. 2021-03-26 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 16 _cell_length_a 16.628(5) _cell_length_b 16.628(5) _cell_length_c 17.139(10) _cell_measurement_reflns_used 3524 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 27.44 _cell_measurement_theta_min 2.94 _cell_volume 4739(3) _computing_cell_refinement 'Bruker SMART' _computing_data_collection 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'olex2.solve (Bourhis et al., 2015)' _diffrn_ambient_temperature 296.15 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0458 _diffrn_reflns_av_unetI/netI 0.0334 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 14502 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.490 _diffrn_reflns_theta_min 2.450 _exptl_absorpt_coefficient_mu 16.031 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.5387 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1071 before and 0.0538 after correction. The Ratio of minimum to maximum transmission is 0.7225. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 4.509 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 5536 _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.956 _refine_diff_density_min -0.772 _refine_diff_density_rms 0.193 _refine_ls_extinction_coef 0.000206(5) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_goodness_of_fit_ref 1.036 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 110 _refine_ls_number_reflns 2714 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.036 _refine_ls_R_factor_all 0.0291 _refine_ls_R_factor_gt 0.0218 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0092P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0385 _refine_ls_wR_factor_ref 0.0409 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2324 _reflns_number_total 2714 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt00800e2.cif _cod_data_source_block 4 _cod_original_cell_volume 4739(4) _cod_original_sg_symbol_H-M 'I 41/a' _cod_database_code 7707020 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _exptl_absorpt_special_details face-index _olex2_refinement_description ; ; _shelx_res_file ; TITL 4 in I4(1)/a 4.res created by SHELXL-2018/3 at 17:31:48 on 02-Dec-2020 CELL 0.71073 16.6284 16.6284 17.1391 90 90 90 ZERR 16 0.0047 0.0047 0.0097 0 0 0 LATT 2 SYMM 0.5-X,-Y,0.5+Z SYMM 0.75-Y,0.25+X,0.25+Z SYMM 0.75+Y,0.75-X,0.75+Z SFAC Ba F Ga S UNIT 64 48 16 64 L.S. 10 PLAN 5 TEMP 23 fmap 2 acta REM REM REM WGHT 0.009200 EXTI 0.000206 FVAR 0.01727 BA1 1 0.705567 0.682089 0.971101 11.00000 0.01005 0.01237 = 0.01156 -0.00022 -0.00030 0.00140 BA2 1 0.463284 0.616067 0.517414 11.00000 0.01134 0.01214 = 0.01247 -0.00267 0.00095 -0.00025 BA3 1 0.372512 0.285203 0.794101 11.00000 0.01224 0.01074 = 0.01009 0.00003 -0.00112 -0.00022 BA4 1 0.228136 0.547524 0.942564 11.00000 0.01233 0.01315 = 0.01018 0.00132 -0.00068 -0.00054 GA1 3 0.449627 0.583606 0.836783 11.00000 0.01162 0.01082 = 0.00966 -0.00126 0.00023 0.00131 S1 4 0.575326 0.563843 0.888274 11.00000 0.01211 0.01791 = 0.01709 -0.00363 -0.00333 -0.00063 S2 4 0.465368 0.618367 0.707010 11.00000 0.01212 0.01384 = 0.01074 -0.00003 0.00091 0.00044 S3 4 0.631309 0.823236 0.888025 11.00000 0.02300 0.01281 = 0.01358 0.00012 -0.00464 0.00597 S4 4 0.381016 0.465719 0.856682 11.00000 0.01643 0.00944 = 0.01954 0.00034 -0.00176 0.00093 F1 2 0.469871 0.165601 0.808952 11.00000 0.01473 0.01330 = 0.01260 -0.00104 0.00074 0.00199 F2 2 0.185608 0.558407 0.796136 11.00000 0.01360 0.01815 = 0.01394 0.00045 -0.00082 -0.00041 F3 2 0.426779 0.492974 0.431862 11.00000 0.01474 0.01422 = 0.01509 -0.00070 -0.00017 0.00100 HKLF 4 REM 4 in I4(1)/a REM wR2 = 0.0409, GooF = S = 1.036, Restrained GooF = 1.036 for all data REM R1 = 0.0218 for 2324 Fo > 4sig(Fo) and 0.0291 for all 2714 data REM 110 parameters refined using 0 restraints END WGHT 0.0092 0.0000 REM Highest difference peak 0.956, deepest hole -0.772, 1-sigma level 0.193 Q1 1 0.4807 0.1125 0.8141 11.00000 0.05 0.96 Q2 1 0.1747 0.4621 0.8802 11.00000 0.05 0.76 Q3 1 0.4443 0.3040 0.7996 11.00000 0.05 0.76 Q4 1 0.4587 0.6523 0.8885 11.00000 0.05 0.75 Q5 1 0.4096 0.5265 0.4659 11.00000 0.05 0.75 ; _shelx_res_checksum 20472 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-y+3/4, x+1/4, z+1/4' 'y+3/4, -x+3/4, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+5/4, x+3/4, z+3/4' 'y+5/4, -x+5/4, z+5/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-3/4, -x-1/4, -z-1/4' '-y-3/4, x-3/4, -z-3/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y-1/4, -x+1/4, -z+1/4' '-y-1/4, x-1/4, -z-1/4' 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ba1 Ba 0.70557(2) 0.68209(2) 0.97110(2) 0.01133(8) Uani 1 1 d . . . . . Ba2 Ba 0.46328(2) 0.61607(2) 0.51741(2) 0.01198(8) Uani 1 1 d . . . . . Ba3 Ba 0.37251(2) 0.28520(2) 0.79410(2) 0.01102(7) Uani 1 1 d . . . . . Ba4 Ba 0.22814(2) 0.54752(2) 0.94256(2) 0.01189(8) Uani 1 1 d . . . . . Ga1 Ga 0.44963(3) 0.58361(3) 0.83678(3) 0.01070(12) Uani 1 1 d . . . . . S1 S 0.57533(7) 0.56384(8) 0.88827(7) 0.0157(3) Uani 1 1 d . . . . . S2 S 0.46537(7) 0.61837(7) 0.70701(7) 0.0122(3) Uani 1 1 d . . . . . S3 S 0.63131(8) 0.82324(7) 0.88802(7) 0.0165(3) Uani 1 1 d . . . . . S4 S 0.38102(7) 0.46572(7) 0.85668(7) 0.0151(3) Uani 1 1 d . . . . . F1 F 0.46987(15) 0.16560(16) 0.80895(15) 0.0135(6) Uani 1 1 d . . . . . F2 F 0.18561(16) 0.55841(16) 0.79614(15) 0.0152(6) Uani 1 1 d . . . . . F3 F 0.42678(16) 0.49297(16) 0.43186(15) 0.0147(6) 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 Ba1 0.01005(15) 0.01237(16) 0.01156(14) -0.00022(12) -0.00030(11) 0.00140(11) Ba2 0.01134(16) 0.01214(16) 0.01247(15) -0.00267(11) 0.00095(12) -0.00025(11) Ba3 0.01224(16) 0.01074(15) 0.01009(15) 0.00003(11) -0.00112(11) -0.00022(11) Ba4 0.01233(16) 0.01315(16) 0.01018(14) 0.00132(12) -0.00068(12) -0.00054(12) Ga1 0.0116(3) 0.0108(3) 0.0097(3) -0.0013(2) 0.0002(2) 0.0013(2) S1 0.0121(6) 0.0179(7) 0.0171(6) -0.0036(5) -0.0033(5) -0.0006(5) S2 0.0121(6) 0.0138(7) 0.0107(6) 0.0000(5) 0.0009(5) 0.0004(5) S3 0.0230(7) 0.0128(7) 0.0136(6) 0.0001(5) -0.0046(5) 0.0060(5) S4 0.0164(7) 0.0094(6) 0.0195(7) 0.0003(5) -0.0018(5) 0.0009(5) F1 0.0147(15) 0.0133(15) 0.0126(14) -0.0010(12) 0.0007(12) 0.0020(11) F2 0.0136(15) 0.0182(16) 0.0139(15) 0.0004(12) -0.0008(12) -0.0004(12) F3 0.0147(15) 0.0142(15) 0.0151(15) -0.0007(12) -0.0002(12) 0.0010(12) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ga Ga 0.2307 1.6083 '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' 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 Ba3 Ba1 Ba2 143.09(2) 9_667 12_767 ? Ba4 Ba1 Ba2 120.906(10) 9_667 12_767 ? Ba4 Ba1 Ba2 62.41(3) 11_667 12_767 ? Ba4 Ba1 Ba3 82.22(2) 9_667 9_667 ? Ba4 Ba1 Ba3 146.112(14) 11_667 9_667 ? Ba4 Ba1 Ba4 64.09(3) 11_667 9_667 ? Ga1 Ba1 Ba2 129.694(18) 8_454 12_767 ? Ga1 Ba1 Ba3 65.18(2) 8_454 9_667 ? Ga1 Ba1 Ba4 98.61(2) 8_454 9_667 ? Ga1 Ba1 Ba4 121.10(2) 8_454 11_667 ? S1 Ba1 Ba2 58.13(3) . 12_767 ? S1 Ba1 Ba2 163.43(2) 8_454 12_767 ? S1 Ba1 Ba3 106.64(3) . 9_667 ? S1 Ba1 Ba3 50.79(4) 8_454 9_667 ? S1 Ba1 Ba4 77.35(3) . 9_667 ? S1 Ba1 Ba4 62.21(2) 8_454 9_667 ? S1 Ba1 Ba4 110.60(4) 8_454 11_667 ? S1 Ba1 Ba4 64.10(3) . 11_667 ? S1 Ba1 Ga1 171.50(3) . 8_454 ? S1 Ba1 Ga1 38.77(2) 8_454 8_454 ? S1 Ba1 S1 134.55(4) . 8_454 ? S2 Ba1 Ba2 95.64(2) 8_454 12_767 ? S2 Ba1 Ba3 105.08(2) 8_454 9_667 ? S2 Ba1 Ba4 88.82(2) 8_454 11_667 ? S2 Ba1 Ba4 106.58(2) 8_454 9_667 ? S2 Ba1 Ga1 39.94(3) 8_454 8_454 ? S2 Ba1 S1 68.56(3) 8_454 8_454 ? S2 Ba1 S1 148.27(4) 8_454 . ? S3 Ba1 Ba2 48.78(2) . 12_767 ? S3 Ba1 Ba3 102.83(3) . 9_667 ? S3 Ba1 Ba4 109.34(4) . 11_667 ? S3 Ba1 Ba4 166.84(3) . 9_667 ? S3 Ba1 Ga1 94.53(3) . 8_454 ? S3 Ba1 S1 130.30(3) . 8_454 ? S3 Ba1 S1 89.53(4) . . ? S3 Ba1 S2 84.04(3) . 8_454 ? F1 Ba1 Ba2 107.96(6) 3 12_767 ? F1 Ba1 Ba3 35.33(6) 3 9_667 ? F1 Ba1 Ba4 102.57(6) 3 9_667 ? F1 Ba1 Ba4 146.36(6) 3 11_667 ? F1 Ba1 Ga1 90.43(6) 3 8_454 ? F1 Ba1 S1 83.25(6) 3 . ? F1 Ba1 S1 86.02(7) 3 8_454 ? F1 Ba1 S2 124.80(6) 3 8_454 ? F1 Ba1 S3 76.52(7) 3 . ? F1 Ba1 F2 139.03(8) 3 11_667 ? F1 Ba1 F3 143.19(8) 3 12_767 ? F2 Ba1 Ba2 99.46(6) 11_667 12_767 ? F2 Ba1 Ba3 113.65(6) 11_667 9_667 ? F2 Ba1 Ba4 36.47(6) 11_667 9_667 ? F2 Ba1 Ba4 37.28(6) 11_667 11_667 ? F2 Ba1 Ga1 94.96(6) 11_667 8_454 ? F2 Ba1 S1 86.20(6) 11_667 . ? F2 Ba1 S1 73.78(6) 11_667 8_454 ? F2 Ba1 S2 80.65(6) 11_667 8_454 ? F2 Ba1 S3 142.95(6) 11_667 . ? F2 Ba1 F3 70.49(8) 11_667 12_767 ? F3 Ba1 Ba2 35.36(6) 12_767 12_767 ? F3 Ba1 Ba3 174.50(6) 12_767 9_667 ? F3 Ba1 Ba4 39.18(6) 12_767 11_667 ? F3 Ba1 Ba4 102.83(6) 12_767 9_667 ? F3 Ba1 Ga1 111.49(6) 12_767 8_454 ? F3 Ba1 S1 129.64(7) 12_767 8_454 ? F3 Ba1 S1 76.84(6) 12_767 . ? F3 Ba1 S2 71.57(6) 12_767 8_454 ? F3 Ba1 S3 72.70(6) 12_767 . ? Ba1 Ba2 Ba1 89.666(9) 15_566 10_557 ? Ba1 Ba2 Ba4 57.345(6) 15_566 2_564 ? Ba1 Ba2 Ba4 118.64(3) 15_566 4_454 ? Ba2 Ba2 Ba1 121.944(11) 9_666 10_557 ? Ba2 Ba2 Ba1 68.601(9) 9_666 15_566 ? Ba2 Ba2 Ba4 65.683(8) 9_666 2_564 ? Ba2 Ba2 Ba4 87.147(12) 9_666 4_454 ? Ba4 Ba2 Ba1 56.457(11) 4_454 10_557 ? Ba4 Ba2 Ba1 57.562(7) 2_564 10_557 ? Ba4 Ba2 Ba4 61.29(3) 4_454 2_564 ? S2 Ba2 Ba1 111.74(2) 12_767 15_566 ? S2 Ba2 Ba1 163.23(3) . 15_566 ? S2 Ba2 Ba1 108.04(2) 15_566 15_566 ? S2 Ba2 Ba1 46.33(2) 15_566 10_557 ? S2 Ba2 Ba1 87.88(2) . 10_557 ? S2 Ba2 Ba1 134.05(2) 12_767 10_557 ? S2 Ba2 Ba2 168.27(2) 15_566 9_666 ? S2 Ba2 Ba2 103.87(2) 12_767 9_666 ? S2 Ba2 Ba2 98.84(2) . 9_666 ? S2 Ba2 Ba4 84.84(2) 15_566 4_454 ? S2 Ba2 Ba4 128.87(3) 12_767 4_454 ? S2 Ba2 Ba4 166.50(2) 12_767 2_564 ? S2 Ba2 Ba4 47.43(3) . 4_454 ? S2 Ba2 Ba4 107.94(2) . 2_564 ? S2 Ba2 Ba4 102.86(2) 15_566 2_564 ? S2 Ba2 S2 81.95(3) 15_566 . ? S2 Ba2 S2 87.84(3) 15_566 12_767 ? S2 Ba2 S2 81.45(3) . 12_767 ? S3 Ba2 Ba1 125.51(3) 15_566 10_557 ? S3 Ba2 Ba1 44.48(3) 15_566 15_566 ? S3 Ba2 Ba2 73.96(2) 15_566 9_666 ? S3 Ba2 Ba4 100.26(3) 15_566 2_564 ? S3 Ba2 Ba4 158.26(2) 15_566 4_454 ? S3 Ba2 S2 144.90(4) 15_566 . ? S3 Ba2 S2 67.69(4) 15_566 12_767 ? S3 Ba2 S2 112.01(3) 15_566 15_566 ? F2 Ba2 Ba1 33.49(5) 4_454 10_557 ? F2 Ba2 Ba1 88.32(6) 4_454 15_566 ? F2 Ba2 Ba2 90.62(6) 4_454 9_666 ? F2 Ba2 Ba4 34.96(6) 4_454 2_564 ? F2 Ba2 Ba4 34.55(5) 4_454 4_454 ? F2 Ba2 S2 158.38(6) 4_454 12_767 ? F2 Ba2 S2 77.94(6) 4_454 15_566 ? F2 Ba2 S2 80.52(6) 4_454 . ? F2 Ba2 S3 132.80(6) 4_454 15_566 ? F3 Ba2 Ba1 38.06(6) . 15_566 ? F3 Ba2 Ba1 143.34(6) 9_666 10_557 ? F3 Ba2 Ba1 101.59(6) 9_666 15_566 ? F3 Ba2 Ba1 89.67(6) . 10_557 ? F3 Ba2 Ba2 38.43(6) 9_666 9_666 ? F3 Ba2 Ba2 40.70(6) . 9_666 ? F3 Ba2 Ba4 99.68(6) 9_666 2_564 ? F3 Ba2 Ba4 87.58(7) . 4_454 ? F3 Ba2 Ba4 88.01(6) 9_666 4_454 ? F3 Ba2 Ba4 34.20(6) . 2_564 ? F3 Ba2 S2 132.35(6) . 12_767 ? F3 Ba2 S2 130.15(6) . 15_566 ? F3 Ba2 S2 125.30(6) . . ? F3 Ba2 S2 71.39(6) 9_666 . ? F3 Ba2 S2 149.30(6) 9_666 15_566 ? F3 Ba2 S2 73.68(6) 9_666 12_767 ? F3 Ba2 S3 83.81(6) 9_666 15_566 ? F3 Ba2 S3 71.13(7) . 15_566 ? F3 Ba2 F2 111.28(8) 9_666 4_454 ? F3 Ba2 F2 68.66(8) . 4_454 ? F3 Ba2 F3 79.13(9) . 9_666 ? Ba3 Ba3 Ba1 61.48(3) 11_667 9_667 ? Ba3 Ba3 Ba1 64.33(3) 16_657 9_667 ? Ba3 Ba3 Ba3 63.71(2) 16_657 11_667 ? Ga1 Ba3 Ba1 149.67(2) 4_454 9_667 ? Ga1 Ba3 Ba3 138.03(2) 4_454 11_667 ? Ga1 Ba3 Ba3 139.835(18) 4_454 16_657 ? S1 Ba3 Ba1 136.56(3) 4_454 9_667 ? S1 Ba3 Ba1 51.03(2) 16_657 9_667 ? S1 Ba3 Ba3 106.18(4) 4_454 16_657 ? S1 Ba3 Ba3 155.78(2) 4_454 11_667 ? S1 Ba3 Ba3 107.14(3) 16_657 11_667 ? S1 Ba3 Ba3 103.76(3) 16_657 16_657 ? S1 Ba3 Ga1 99.16(3) 16_657 4_454 ? S1 Ba3 Ga1 38.01(3) 4_454 4_454 ? S1 Ba3 S1 96.53(3) 16_657 4_454 ? S1 Ba3 S4 65.30(3) 16_657 16_657 ? S1 Ba3 S4 82.02(4) 4_454 16_657 ? S3 Ba3 Ba1 143.15(3) 7_544 9_667 ? S3 Ba3 Ba3 100.77(4) 7_544 11_667 ? S3 Ba3 Ba3 140.01(3) 7_544 16_657 ? S3 Ba3 Ga1 37.45(3) 7_544 4_454 ? S3 Ba3 S1 116.18(3) 7_544 16_657 ? S3 Ba3 S1 72.37(5) 7_544 4_454 ? S3 Ba3 S4 154.38(3) 7_544 16_657 ? S4 Ba3 Ba1 59.60(3) 16_657 9_667 ? S4 Ba3 Ba1 64.92(2) . 9_667 ? S4 Ba3 Ba3 53.21(2) . 11_667 ? S4 Ba3 Ba3 102.97(4) 16_657 11_667 ? S4 Ba3 Ba3 48.56(2) 16_657 16_657 ? S4 Ba3 Ba3 111.76(4) . 16_657 ? S4 Ba3 Ga1 117.72(3) 16_657 4_454 ? S4 Ba3 Ga1 105.80(3) . 4_454 ? S4 Ba3 S1 74.89(3) . 16_657 ? S4 Ba3 S1 142.06(3) . 4_454 ? S4 Ba3 S3 78.55(4) . 7_544 ? S4 Ba3 S4 123.99(3) . 16_657 ? F1 Ba3 Ba1 101.33(6) . 9_667 ? F1 Ba3 Ba1 99.47(5) 6_554 9_667 ? F1 Ba3 Ba1 34.91(6) 11_667 9_667 ? F1 Ba3 Ba3 38.02(5) 6_554 11_667 ? F1 Ba3 Ba3 77.36(5) 6_554 16_657 ? F1 Ba3 Ba3 36.34(6) 11_667 11_667 ? F1 Ba3 Ba3 40.41(6) 11_667 16_657 ? F1 Ba3 Ba3 37.05(6) . 16_657 ? F1 Ba3 Ba3 79.08(6) . 11_667 ? F1 Ba3 Ga1 103.87(5) 6_554 4_454 ? F1 Ba3 Ga1 174.04(6) 11_667 4_454 ? F1 Ba3 Ga1 105.25(6) . 4_454 ? F1 Ba3 S1 141.48(6) 6_554 16_657 ? F1 Ba3 S1 145.05(6) 11_667 4_454 ? F1 Ba3 S1 80.79(6) . 4_454 ? F1 Ba3 S1 134.06(6) . 16_657 ? F1 Ba3 S1 120.51(6) 6_554 4_454 ? F1 Ba3 S1 85.83(7) 11_667 16_657 ? F1 Ba3 S3 70.47(6) 6_554 7_544 ? F1 Ba3 S3 137.10(6) 11_667 7_544 ? F1 Ba3 S3 106.68(6) . 7_544 ? F1 Ba3 S4 131.68(6) . . ? F1 Ba3 S4 68.94(6) . 16_657 ? F1 Ba3 S4 67.29(6) 11_667 16_657 ? F1 Ba3 S4 69.38(6) 6_554 . ? F1 Ba3 S4 72.24(6) 11_667 . ? F1 Ba3 S4 125.89(6) 6_554 16_657 ? F1 Ba3 F1 70.17(9) 11_667 6_554 ? F1 Ba3 F1 73.04(9) . 11_667 ? F1 Ba3 F1 67.83(10) . 6_554 ? Ba1 Ba4 Ba1 94.062(16) 16_657 9_667 ? Ba1 Ba4 Ba2 154.368(10) 9_667 3 ? Ba1 Ba4 Ba2 61.800(8) 9_667 2_565 ? Ba1 Ba4 Ba2 62.53(2) 16_657 3 ? Ba1 Ba4 Ba2 60.24(3) 16_657 2_565 ? Ba2 Ba4 Ba2 109.438(11) 3 2_565 ? Ga1 Ba4 Ba1 121.77(2) 3 16_657 ? Ga1 Ba4 Ba1 117.17(3) 3 9_667 ? Ga1 Ba4 Ba2 91.569(19) 3 2_565 ? Ga1 Ba4 Ba2 85.86(4) 3 3 ? S2 Ba4 Ba1 151.73(3) 3 9_667 ? S2 Ba4 Ba1 92.93(2) 3 16_657 ? S2 Ba4 Ba2 47.83(3) 3 3 ? S2 Ba4 Ba2 98.82(2) 3 2_565 ? S2 Ba4 Ga1 38.40(3) 3 3 ? S2 Ba4 S3 79.13(3) 3 6_564 ? S2 Ba4 S4 73.09(3) 3 3 ? S2 Ba4 S4 142.03(3) 3 . ? S3 Ba4 Ba1 119.97(2) 6_564 9_667 ? S3 Ba4 Ba1 120.03(4) 6_564 16_657 ? S3 Ba4 Ba2 177.91(2) 6_564 2_565 ? S3 Ba4 Ba2 69.47(2) 6_564 3 ? S3 Ba4 Ga1 86.59(3) 6_564 3 ? S4 Ba4 Ba1 156.66(2) 3 16_657 ? S4 Ba4 Ba1 90.45(3) 3 9_667 ? S4 Ba4 Ba1 64.92(3) . 9_667 ? S4 Ba4 Ba1 92.40(3) . 16_657 ? S4 Ba4 Ba2 102.65(3) 3 2_565 ? S4 Ba4 Ba2 103.56(4) . 3 ? S4 Ba4 Ba2 115.18(4) 3 3 ? S4 Ba4 Ba2 116.29(2) . 2_565 ? S4 Ba4 Ga1 144.37(3) . 3 ? S4 Ba4 Ga1 37.93(3) 3 3 ? S4 Ba4 S3 76.46(4) 3 6_564 ? S4 Ba4 S3 65.79(3) . 6_564 ? S4 Ba4 S4 110.18(3) . 3 ? F2 Ba4 Ba1 117.89(6) . 9_667 ? F2 Ba4 Ba1 37.32(6) . 16_657 ? F2 Ba4 Ba1 36.04(6) 3 9_667 ? F2 Ba4 Ba1 92.68(7) 3 16_657 ? F2 Ba4 Ba2 36.78(6) . 3 ? F2 Ba4 Ba2 145.48(6) 3 3 ? F2 Ba4 Ba2 36.74(6) 3 2_565 ? F2 Ba4 Ba2 97.33(6) . 2_565 ? F2 Ba4 Ga1 121.43(6) . 3 ? F2 Ba4 Ga1 88.21(7) 3 3 ? F2 Ba4 S2 116.29(6) 3 3 ? F2 Ba4 S2 83.07(6) . 3 ? F2 Ba4 S3 144.03(6) 3 6_564 ? F2 Ba4 S3 82.82(6) . 6_564 ? F2 Ba4 S4 77.70(7) 3 3 ? F2 Ba4 S4 150.82(6) . 3 ? F2 Ba4 S4 100.96(6) 3 . ? F2 Ba4 S4 78.75(7) . . ? F2 Ba4 F2 129.16(7) . 3 ? F2 Ba4 F3 71.96(8) . 2_565 ? F2 Ba4 F3 69.30(8) 3 2_565 ? F3 Ba4 Ba1 92.73(6) 2_565 9_667 ? F3 Ba4 Ba1 40.78(6) 2_565 16_657 ? F3 Ba4 Ba2 33.05(6) 2_565 2_565 ? F3 Ba4 Ba2 76.45(6) 2_565 3 ? F3 Ba4 Ga1 87.15(6) 2_565 3 ? F3 Ba4 S2 75.15(6) 2_565 3 ? F3 Ba4 S3 145.69(6) 2_565 6_564 ? F3 Ba4 S4 116.20(6) 2_565 3 ? F3 Ba4 S4 128.37(6) 2_565 . ? Ba1 Ga1 Ba3 128.57(2) 7_544 3 ? Ba1 Ga1 Ba4 80.60(3) 7_544 4_454 ? Ba3 Ga1 Ba4 139.15(2) 3 4_454 ? S1 Ga1 Ba1 67.65(4) . 7_544 ? S1 Ga1 Ba3 65.44(4) . 3 ? S1 Ga1 Ba4 147.63(4) . 4_454 ? S1 Ga1 S2 107.63(5) . . ? S1 Ga1 S4 105.89(5) . . ? S2 Ga1 Ba1 62.95(4) . 7_544 ? S2 Ga1 Ba3 153.03(4) . 3 ? S2 Ga1 Ba4 60.13(4) . 4_454 ? S3 Ga1 Ba1 168.70(4) 6_564 7_544 ? S3 Ga1 Ba3 62.08(4) 6_564 3 ? S3 Ga1 Ba4 92.49(4) 6_564 4_454 ? S3 Ga1 S1 119.85(6) 6_564 . ? S3 Ga1 S2 105.85(5) 6_564 . ? S3 Ga1 S4 103.57(5) 6_564 . ? S4 Ga1 Ba1 81.05(4) . 7_544 ? S4 Ga1 Ba3 92.38(4) . 3 ? S4 Ga1 Ba4 61.31(4) . 4_454 ? S4 Ga1 S2 114.39(5) . . ? Ba1 S1 Ba1 135.66(4) . 7_544 ? Ba1 S1 Ba3 122.48(4) . 11_667 ? Ba1 S1 Ba3 80.96(3) . 3 ? Ba3 S1 Ba1 143.22(4) 3 7_544 ? Ba3 S1 Ba1 78.18(4) 11_667 7_544 ? Ba3 S1 Ba3 83.48(3) 11_667 3 ? Ga1 S1 Ba1 133.53(5) . . ? Ga1 S1 Ba1 73.58(4) . 7_544 ? Ga1 S1 Ba3 94.80(4) . 11_667 ? Ga1 S1 Ba3 76.55(5) . 3 ? Ba1 S2 Ba2 94.07(3) 7_544 . ? Ba1 S2 Ba2 167.89(4) 7_544 15_566 ? Ba1 S2 Ba2 86.63(3) 7_544 12_767 ? Ba1 S2 Ba4 92.62(3) 7_544 4_454 ? Ba2 S2 Ba2 90.09(3) 12_767 15_566 ? Ba2 S2 Ba2 98.62(3) 12_767 . ? Ba2 S2 Ba2 97.95(3) . 15_566 ? Ba4 S2 Ba2 176.60(4) 4_454 12_767 ? Ba4 S2 Ba2 89.96(3) 4_454 15_566 ? Ba4 S2 Ba2 84.74(3) 4_454 . ? Ga1 S2 Ba1 77.11(3) . 7_544 ? Ga1 S2 Ba2 95.13(4) . 12_767 ? Ga1 S2 Ba2 91.59(4) . 15_566 ? Ga1 S2 Ba2 163.21(5) . . ? Ga1 S2 Ba4 81.47(4) . 4_454 ? Ba1 S3 Ba2 86.75(4) . 12_767 ? Ba1 S3 Ba3 91.65(4) . 8_454 ? Ba1 S3 Ba4 94.76(4) . 6_564 ? Ba2 S3 Ba3 147.55(5) 12_767 8_454 ? Ba2 S3 Ba4 126.21(4) 12_767 6_564 ? Ba3 S3 Ba4 86.24(3) 8_454 6_564 ? Ga1 S3 Ba1 167.06(6) 6_564 . ? Ga1 S3 Ba2 94.38(5) 6_564 12_767 ? Ga1 S3 Ba3 80.47(5) 6_564 8_454 ? Ga1 S3 Ba4 94.95(4) 6_564 6_564 ? Ba3 S4 Ba3 78.24(3) . 11_667 ? Ba3 S4 Ba4 120.89(4) . . ? Ba3 S4 Ba4 87.74(4) . 4_454 ? Ba4 S4 Ba3 123.01(5) . 11_667 ? Ba4 S4 Ba3 150.54(4) 4_454 11_667 ? Ba4 S4 Ba4 86.43(4) . 4_454 ? Ga1 S4 Ba3 140.91(5) . . ? Ga1 S4 Ba3 93.89(4) . 11_667 ? Ga1 S4 Ba4 80.76(4) . 4_454 ? Ga1 S4 Ba4 95.69(4) . . ? Ba1 F1 Ba3 114.03(9) 4_454 6_554 ? Ba1 F1 Ba3 109.76(10) 4_454 16_657 ? Ba3 F1 Ba1 112.96(9) . 4_454 ? Ba3 F1 Ba3 111.04(9) . 6_554 ? Ba3 F1 Ba3 106.60(9) . 16_657 ? Ba3 F1 Ba3 101.57(8) 16_657 6_554 ? Ba1 F2 Ba2 110.92(9) 16_657 3 ? Ba1 F2 Ba4 107.50(9) 16_657 4_454 ? Ba4 F2 Ba1 105.40(9) . 16_657 ? Ba4 F2 Ba2 108.31(9) 4_454 3 ? Ba4 F2 Ba2 108.67(9) . 3 ? Ba4 F2 Ba4 116.01(10) . 4_454 ? Ba2 F3 Ba1 106.58(9) . 15_566 ? Ba2 F3 Ba1 119.30(9) 9_666 15_566 ? Ba2 F3 Ba2 100.87(9) . 9_666 ? Ba2 F3 Ba4 112.75(9) . 2_564 ? Ba4 F3 Ba1 100.05(8) 2_564 15_566 ? Ba4 F3 Ba2 117.32(10) 2_564 9_666 ? 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 Ba1 Ba2 4.289(2) 12_767 ? Ba1 Ba3 4.263(2) 9_667 ? Ba1 Ba4 4.2407(12) 9_667 ? Ba1 Ba4 4.1599(13) 11_667 ? Ba1 Ga1 3.5118(11) 8_454 ? Ba1 S1 3.2514(15) . ? Ba1 S1 3.3862(19) 8_454 ? Ba1 S2 3.2084(15) 8_454 ? Ba1 S3 3.0101(14) . ? Ba1 F1 2.593(3) 3 ? Ba1 F2 2.616(3) 11_667 ? Ba1 F3 2.759(3) 12_767 ? Ba2 Ba2 4.0924(13) 9_666 ? Ba2 Ba4 4.3792(12) 2_564 ? Ba2 Ba4 4.3660(14) 4_454 ? Ba2 S2 3.2465(15) 15_566 ? Ba2 S2 3.250(2) . ? Ba2 S2 3.2795(15) 12_767 ? Ba2 S3 3.2315(18) 15_566 ? Ba2 F2 2.759(3) 4_454 ? Ba2 F3 2.590(3) . ? Ba2 F3 2.718(3) 9_666 ? Ba3 Ba3 4.1670(13) 11_667 ? Ba3 Ba3 4.1669(13) 16_657 ? Ba3 Ga1 3.621(2) 4_454 ? Ba3 S1 3.3857(18) 4_454 ? Ba3 S1 3.3751(16) 16_657 ? Ba3 S3 3.2439(18) 7_544 ? Ba3 S4 3.4085(15) 16_657 ? Ba3 S4 3.1907(15) . ? Ba3 F1 2.757(3) 6_554 ? Ba3 F1 2.620(3) 11_667 ? Ba3 F1 2.577(3) . ? Ba4 Ga1 3.6825(13) 3 ? Ba4 S2 3.2289(15) 3 ? Ba4 S3 3.3098(16) 6_564 ? Ba4 S4 3.2372(15) . ? Ba4 S4 3.2728(19) 3 ? Ba4 F2 2.643(3) 3 ? Ba4 F2 2.614(3) . ? Ba4 F3 2.669(3) 2_565 ? Ga1 S1 2.2925(15) . ? Ga1 S2 2.3129(18) . ? Ga1 S3 2.2321(14) 6_564 ? Ga1 S4 2.2936(15) . ?