Pb~5~In~3~Bi~5~S~17~ [Pb~4.94(3)~In~3.05(3)~Bi~4.99(3)~S~17~] and its structural relationship with Pb~4~In~3~Bi~7~S~18~
Winkler, H. P.; Topa, D.; Keller, E.; Acta Crystallographica Section C 68 (2012) i45–i49; doi:10.1107/S0108270112021865

data_2018522
_publ_section_title
;
 Pb~5~In~3~Bi~5~S~17~ [Pb~4.94(3)~In~3.05(3)~Bi~4.99(3)~S~17~] and its
 structural relationship with Pb~4~In~3~Bi~7~S~18~
;
_journal_coeditor_code           BI3039
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i45
_journal_page_last               i49
_journal_paper_doi               10.1107/S0108270112021865
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'Pb4.93 In3.05 Bi5.02 S17'
_chemical_formula_sum            'Bi5.02 In3.05 Pb4.93 S17'
_chemical_formula_weight         2966.21
_chemical_name_common            'Bismuth Indium Lead Sulfide'
_chemical_name_systematic
;
pentalead triindium pentabismuth heptadecasulfide
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.330(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   23.030(3)
_cell_length_b                   3.9850(10)
_cell_length_c                   17.275(5)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.98
_cell_measurement_theta_min      2.66
_cell_volume                     1476.8(6)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SCHAKAL 99 (Keller, 2004)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1114
_diffrn_reflns_av_sigmaI/netI    0.0617
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22185
_diffrn_reflns_theta_full        29.98
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         1.84
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    61.327
_exptl_absorpt_correction_T_max  0.399
_exptl_absorpt_correction_T_min  0.127
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 2008)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2485
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.015
_refine_diff_density_max         2.885
_refine_diff_density_min         -3.522
_refine_ls_extinction_coef       0.00046(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         4880
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0392P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0828
_reflns_number_gt                3979
_reflns_number_total             4880
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi3039.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2018522
_cod_database_fobs_code          2018522