#============================================================================= data_BiSCl #============================================================================= _audit_creation_method FullProf _chemical_name_systematic 'Bismuth Sulfochloride' _chemical_formula_moiety 'Bi Cl S' _chemical_formula_sum 'Bi Cl S' _chemical_formula_weight 276.499 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source 'S' 'Sulphur' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Chlorine' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Bi' 'Bismuth' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _cell_length_a 7.9104(6) _cell_length_b 4.0980(3) _cell_length_c 9.1398(7) _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_volume 296.28(4) _cell_formula_units_Z 4 _exptl_crystal_description powder _exptl_crystal_colour yellow _cell_measurement_temperature 293 # _diffrn_measurement_device_type '28ID-2 beamline at NSLS-II synchrotron' _diffrn_ambient_temperature 293 _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.18460 # _exptl_crystal_density_diffrn 6.198 _exptl_crystal_density_method 'not measured' # _symmetry_Int_Tables_number 62 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n m a' _symmetry_space_group_name_hall '-P 2ac 2n' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x+1/2, -y, z+1/2' 3 'x+1/2, -y+1/2, -z+1/2' 4 '-x, y+1/2, -z' 5 '-x, -y, -z' 6 'x+1/2, y, -z+1/2' 7 '-x+1/2, y+1/2, z+1/2' 8 'x, -y+1/2, z' loop_ _atom_site_type_symbol _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_adp_type Bi Bi1 0.3102(3) 0.2500 0.4157(4) 0.02440 1.0000 Uiso Cl Cl1 0.151(2) -0.2500 0.591(2) 0.02440 1.0000 Uiso S S1 0.473(2) 0.2500 0.6628(16) 0.02440 1.0000 Uiso loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Bi1 Cl1 2.891(13) . Bi1 Cl1 2.891(13) 1_565 Bi1 Cl1 2.99(2) 2_554 Bi1 S1 2.600(16) . Bi1 S1 2.770(11) 4_646 Bi1 S1 2.770(11) 4_656 Cl1 Bi1 2.891(13) 1_545 Cl1 Bi1 2.99(2) 2_555 S1 Bi1 2.770(11) 4_646 S1 Bi1 2.770(11) 4_656 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 Cl1 Bi1 Cl1 90.4(4) . 1_565 Cl1 Bi1 Cl1 126.5(4) . 2_554 Cl1 Bi1 S1 74.7(4) . . Cl1 Bi1 S1 83.6(4) . 4_646 Cl1 Bi1 S1 159.9(4) . 4_656 Bi1 Cl1 Bi1 90.4(4) . 1_545 Bi1 Cl1 Bi1 120.4(5) . 2_555 Cl1 Bi1 Cl1 126.5(4) 1_565 2_554 Cl1 Bi1 S1 74.7(4) 1_565 . Cl1 Bi1 S1 159.9(4) 1_565 4_646 Cl1 Bi1 S1 83.6(4) 1_565 4_656 Cl1 Bi1 S1 144.4(4) 2_554 . Cl1 Bi1 S1 71.3(4) 2_554 4_646 Cl1 Bi1 S1 71.3(4) 2_554 4_656 S1 Bi1 S1 85.2(4) . 4_646 S1 Bi1 S1 85.2(4) . 4_656 Bi1 S1 Bi1 94.8(4) . 4_646 Bi1 S1 Bi1 94.8(4) . 4_656 S1 Bi1 S1 95.6(4) 4_646 4_656 Bi1 Cl1 Bi1 120.4(5) 1_545 2_555 Bi1 S1 Bi1 95.6(4) 4_646 4_656 loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 Cl1 Bi1 Cl1 Bi1 -180.0(6) 1_565 . . 1_545 Cl1 Bi1 Cl1 Bi1 -53.8(7) 1_565 . . 2_555 Cl1 Bi1 Cl1 Bi1 41.7(8) 2_554 . . 1_545 Cl1 Bi1 Cl1 Bi1 167.9(7) 2_554 . . 2_555 S1 Bi1 Cl1 Bi1 -106.0(6) . . . 1_545 S1 Bi1 Cl1 Bi1 20.2(6) . . . 2_555 S1 Bi1 Cl1 Bi1 -19.2(5) 4_646 . . 1_545 S1 Bi1 Cl1 Bi1 107.0(7) 4_646 . . 2_555 S1 Bi1 Cl1 Bi1 -107.9(15) 4_656 . . 1_545 S1 Bi1 Cl1 Bi1 18.3(18) 4_656 . . 2_555 Cl1 Bi1 S1 Bi1 84.6(6) . . . 4_646 Cl1 Bi1 S1 Bi1 -179.4(6) . . . 4_656 Cl1 Bi1 S1 Bi1 179.4(6) 1_565 . . 4_646 Cl1 Bi1 S1 Bi1 -84.6(6) 1_565 . . 4_656 Cl1 Bi1 S1 Bi1 -48.0(10) 2_554 . . 4_646 Cl1 Bi1 S1 Bi1 48.0(10) 2_554 . . 4_656 S1 Bi1 S1 Bi1 0.0(5) 4_646 . . 4_646 S1 Bi1 S1 Bi1 96.0(5) 4_646 . . 4_656 S1 Bi1 S1 Bi1 -96.0(5) 4_656 . . 4_646 S1 Bi1 S1 Bi1 0.0(5) 4_656 . . 4_656 # POWDER PROFILE _pd_meas_2theta_range_min 0.004 _pd_meas_2theta_range_max 17.532 _pd_proc_number_of_points 2048 # _pd_proc_ls_prof_R_factor 0.141 _pd_proc_ls_prof_wR_factor 0.190 _refine_ls_goodness_of_fit_all 0.870 # _refine_ls_R_factor_all 0.0747 # _refine_ls_number_reflns 739 # _reflns_number_total 772 _reflns_limit_h_min 0 _reflns_limit_h_max 13 _reflns_limit_k_min 0 _reflns_limit_k_max 6 _reflns_limit_l_min 0 _reflns_limit_l_max 15 _reflns_d_resolution_high 6.079 _reflns_d_resolution_low .616 loop_ _pd_meas_2theta_scan _pd_meas_counts_total 4.2813285E-03 4.6658220E+00 1.2843986E-02 4.7270136E+00 2.1406641E-02 4.7975931E+00 2.9969301E-02 4.7376504E+00 3.8531959E-02 4.7870579E+00 4.7094617E-02 4.9012380E+00 5.5657268E-02 4.9435611E+00 6.4219929E-02 4.8654885E+00 7.2782591E-02 4.9254193E+00 8.1345245E-02 5.4703102E+00 8.9907899E-02 7.6926575E+00 9.8470561E-02 7.7645802E+00 1.0703322E-01 6.3277750E+00 1.1559588E-01 6.0844588E+00 1.2415853E-01 6.4955997E+00 1.3272119E-01 6.8344016E+00 1.4128384E-01 7.3184562E+00 1.4984649E-01 7.3864827E+00 1.5840916E-01 7.9048233E+00 1.6697180E-01 8.2609262E+00 1.7553449E-01 8.7141638E+00 1.8409714E-01 9.2140942E+00 1.9265978E-01 9.5451336E+00 2.0122245E-01 9.9473534E+00 2.0978510E-01 1.0319370E+01 2.1834776E-01 1.0750206E+01 2.2691043E-01 1.1148587E+01 2.3547308E-01 1.1327448E+01 2.4403574E-01 1.1694409E+01 2.5259840E-01 1.1946177E+01 2.6116106E-01 1.2262156E+01 2.6972371E-01 1.2538371E+01 2.7828637E-01 1.2938310E+01 2.8684902E-01 1.3039667E+01 2.9541168E-01 1.3145975E+01 3.0397433E-01 1.3403551E+01 3.1253698E-01 1.3547326E+01 3.2109964E-01 1.3924470E+01 3.2966229E-01 1.3946576E+01 3.3822495E-01 1.4300165E+01 3.4678763E-01 1.4281305E+01 3.5535029E-01 1.4582153E+01 3.6391297E-01 1.4727917E+01 3.7247559E-01 1.5024681E+01 3.8103825E-01 1.5161649E+01 3.8960093E-01 1.5459238E+01 3.9816359E-01 1.5771893E+01 4.0672621E-01 1.6077888E+01 4.1528887E-01 1.6621393E+01 4.2385155E-01 1.6827883E+01 4.3241417E-01 1.7414972E+01 4.4097683E-01 1.7741581E+01 4.4953951E-01 1.8347277E+01 4.5810217E-01 1.8529753E+01 4.6666479E-01 1.9045616E+01 4.7522748E-01 1.9381664E+01 4.8379013E-01 1.9854267E+01 4.9235275E-01 2.0166454E+01 5.0091541E-01 2.0407091E+01 5.0947809E-01 2.0818832E+01 5.1804078E-01 2.1036068E+01 5.2660340E-01 2.1360867E+01 5.3516608E-01 2.1455261E+01 5.4372871E-01 2.1762003E+01 5.5229145E-01 2.1781162E+01 5.6085408E-01 2.1902185E+01 5.6941670E-01 2.2005833E+01 5.7797939E-01 2.2124823E+01 5.8654207E-01 2.2108578E+01 5.9510469E-01 2.2128847E+01 6.0366732E-01 2.2155785E+01 6.1223000E-01 2.2108393E+01 6.2079269E-01 2.2050850E+01 6.2935531E-01 2.1931896E+01 6.3791800E-01 2.1856226E+01 6.4648062E-01 2.1763433E+01 6.5504324E-01 2.1644178E+01 6.6360599E-01 2.1561167E+01 6.7216861E-01 2.1534248E+01 6.8073124E-01 2.1371826E+01 6.8929392E-01 2.1365656E+01 6.9785655E-01 2.1213757E+01 7.0641917E-01 2.1284960E+01 7.1498191E-01 2.1151384E+01 7.2354454E-01 2.1182573E+01 7.3210716E-01 2.1114243E+01 7.4066985E-01 2.1152473E+01 7.4923247E-01 2.1176239E+01 7.5779521E-01 2.1199911E+01 7.6635784E-01 2.1295994E+01 7.7492046E-01 2.1244671E+01 7.8348315E-01 2.1237707E+01 7.9204577E-01 2.1197424E+01 8.0060840E-01 2.1272539E+01 8.0917114E-01 2.1233425E+01 8.1773376E-01 2.1442207E+01 8.2629645E-01 2.1303814E+01 8.3485913E-01 2.1479467E+01 8.4342176E-01 2.1501667E+01 8.5198438E-01 2.1517969E+01 8.6054713E-01 2.1499859E+01 8.6910975E-01 2.1596781E+01 8.7767237E-01 2.1616995E+01 8.8623506E-01 2.1631680E+01 8.9479768E-01 2.1749125E+01 9.0336031E-01 2.1638933E+01 9.1192293E-01 2.1641792E+01 9.2048568E-01 2.1547235E+01 9.2904830E-01 2.1589960E+01 9.3761098E-01 2.1398663E+01 9.4617355E-01 2.1444580E+01 9.5473635E-01 2.1284420E+01 9.6329904E-01 2.1247808E+01 9.7186160E-01 2.1239222E+01 9.8042428E-01 2.1179218E+01 9.8898691E-01 2.1108906E+01 9.9754959E-01 2.0983166E+01 1.0061122E+00 2.0941645E+01 1.0146749E+00 2.0811972E+01 1.0232375E+00 2.0933994E+01 1.0318002E+00 2.0762075E+01 1.0403628E+00 2.0840153E+01 1.0489255E+00 2.0721037E+01 1.0574882E+00 2.0745590E+01 1.0660509E+00 2.0682087E+01 1.0746135E+00 2.0720444E+01 1.0831763E+00 2.0707106E+01 1.0917387E+00 2.0679743E+01 1.1003015E+00 2.0659544E+01 1.1088641E+00 2.0651516E+01 1.1174268E+00 2.0700022E+01 1.1259894E+00 2.0683582E+01 1.1345521E+00 2.1149569E+01 1.1431147E+00 2.1397919E+01 1.1516775E+00 2.1640640E+01 1.1602401E+00 2.1700970E+01 1.1688027E+00 2.1873323E+01 1.1773653E+00 2.1831985E+01 1.1859281E+00 2.1916113E+01 1.1944907E+00 2.1903065E+01 1.2030534E+00 2.2014717E+01 1.2116159E+00 2.2086105E+01 1.2201786E+00 2.2157053E+01 1.2287413E+00 2.2200676E+01 1.2373040E+00 2.2259970E+01 1.2458667E+00 2.2442356E+01 1.2544293E+00 2.2559303E+01 1.2629920E+00 2.2885294E+01 1.2715546E+00 2.3092756E+01 1.2801174E+00 2.3550385E+01 1.2886800E+00 2.3916105E+01 1.2972426E+00 2.4532852E+01 1.3058052E+00 2.5095764E+01 1.3143680E+00 2.5840603E+01 1.3229305E+00 2.6627928E+01 1.3314933E+00 2.7575491E+01 1.3400559E+00 2.8608932E+01 1.3486185E+00 2.9724495E+01 1.3571812E+00 3.1048321E+01 1.3657439E+00 3.2380917E+01 1.3743064E+00 3.4161320E+01 1.3828692E+00 3.5991844E+01 1.3914318E+00 3.8350086E+01 1.3999945E+00 4.0950287E+01 1.4085571E+00 4.4051285E+01 1.4171199E+00 4.7552586E+01 1.4256823E+00 5.1094315E+01 1.4342451E+00 5.3641930E+01 1.4428078E+00 5.3948864E+01 1.4513704E+00 5.1462467E+01 1.4599330E+00 4.7180233E+01 1.4684957E+00 4.2677540E+01 1.4770584E+00 3.8513577E+01 1.4856210E+00 3.5298347E+01 1.4941837E+00 3.2556583E+01 1.5027463E+00 3.0485689E+01 1.5113090E+00 2.8671597E+01 1.5198717E+00 2.7271797E+01 1.5284343E+00 2.6066530E+01 1.5369970E+00 2.5130800E+01 1.5455598E+00 2.4390009E+01 1.5541223E+00 2.3878325E+01 1.5626850E+00 2.3491865E+01 1.5712476E+00 2.3223309E+01 1.5798103E+00 2.3107315E+01 1.5883728E+00 2.2900850E+01 1.5969356E+00 2.2827259E+01 1.6054983E+00 2.2736700E+01 1.6140609E+00 2.2832886E+01 1.6226236E+00 2.3147058E+01 1.6311864E+00 2.3746237E+01 1.6397488E+00 2.4590647E+01 1.6483116E+00 2.5619455E+01 1.6568742E+00 2.6479328E+01 1.6654369E+00 2.7067759E+01 1.6739994E+00 2.7361372E+01 1.6825622E+00 2.7745527E+01 1.6911247E+00 2.9142612E+01 1.6996875E+00 3.3104477E+01 1.7082502E+00 4.1282562E+01 1.7168127E+00 5.4797005E+01 1.7253754E+00 7.4881897E+01 1.7339382E+00 1.0181663E+02 1.7425008E+00 1.3610378E+02 1.7510635E+00 1.7603630E+02 1.7596260E+00 2.1342825E+02 1.7681887E+00 2.2975838E+02 1.7767513E+00 2.1114552E+02 1.7853141E+00 1.6821860E+02 1.7938768E+00 1.2331860E+02 1.8024395E+00 8.7433006E+01 1.8110020E+00 6.1891521E+01 1.8195646E+00 4.4828449E+01 1.8281274E+00 3.4106457E+01 1.8366902E+00 2.7952770E+01 1.8452526E+00 2.4886557E+01 1.8538153E+00 2.3577028E+01 1.8623780E+00 2.2911112E+01 1.8709407E+00 2.2389053E+01 1.8795031E+00 2.1812845E+01 1.8880659E+00 2.1265287E+01 1.8966285E+00 2.0694389E+01 1.9051913E+00 2.0241760E+01 1.9137539E+00 1.9928747E+01 1.9223166E+00 1.9698071E+01 1.9308792E+00 1.9510967E+01 1.9394420E+00 1.9412369E+01 1.9480045E+00 1.9328342E+01 1.9565670E+00 1.9240211E+01 1.9651299E+00 1.9126825E+01 1.9736925E+00 1.9077911E+01 1.9822551E+00 1.9065884E+01 1.9908178E+00 1.8999226E+01 1.9993806E+00 1.8983433E+01 2.0079432E+00 1.8952995E+01 2.0165057E+00 1.8950687E+01 2.0250685E+00 1.8967497E+01 2.0336311E+00 1.8996010E+01 2.0421939E+00 1.9024776E+01 2.0507562E+00 1.9065842E+01 2.0593190E+00 1.9079359E+01 2.0678818E+00 1.9154005E+01 2.0764446E+00 1.9203407E+01 2.0850072E+00 1.9225765E+01 2.0935695E+00 1.9320105E+01 2.1021323E+00 1.9403324E+01 2.1106951E+00 1.9546570E+01 2.1192577E+00 1.9661085E+01 2.1278203E+00 1.9807245E+01 2.1363828E+00 1.9943268E+01 2.1449456E+00 2.0088320E+01 2.1535084E+00 2.0281193E+01 2.1620710E+00 2.0508408E+01 2.1706336E+00 2.0728949E+01 2.1791964E+00 2.1021370E+01 2.1877589E+00 2.1308832E+01 2.1963215E+00 2.1611221E+01 2.2048843E+00 2.2112892E+01 2.2134469E+00 2.2773569E+01 2.2220097E+00 2.3636070E+01 2.2305722E+00 2.4671125E+01 2.2391348E+00 2.5987419E+01 2.2476976E+00 2.7811535E+01 2.2562604E+00 3.1245401E+01 2.2648227E+00 3.7843086E+01 2.2733855E+00 4.9936806E+01 2.2819481E+00 6.9913803E+01 2.2905109E+00 9.9704926E+01 2.2990735E+00 1.3757019E+02 2.3076360E+00 1.7127499E+02 2.3161988E+00 1.7936931E+02 2.3247614E+00 1.5532518E+02 2.3333242E+00 1.1719981E+02 2.3418868E+00 8.2907875E+01 2.3504493E+00 5.8501797E+01 2.3590121E+00 4.3165993E+01 2.3675747E+00 3.4472607E+01 2.3761375E+00 2.9934837E+01 2.3847001E+00 2.7702997E+01 2.3932629E+00 2.6414564E+01 2.4018254E+00 2.5480551E+01 2.4103880E+00 2.4723909E+01 2.4189508E+00 2.4107485E+01 2.4275134E+00 2.3746853E+01 2.4360762E+00 2.3572393E+01 2.4446385E+00 2.3527573E+01 2.4532013E+00 2.3552244E+01 2.4617641E+00 2.3677486E+01 2.4703269E+00 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