Pb~5.0(1)~In~8.4(1)~Bi~1.6(1)~S~20~, a new quaternary lead indium bismuth sulfide
Reis, I.; Krämer, V.; Seiler, A.; Topa, D.; Keller, E.; Acta Crystallographica Section C 68 (2012) i12–i16; doi:10.1107/S0108270112001011

data_2018405
_publ_section_title
;
 Pb~5.0(1)~In~8.4(1)~Bi~1.6(1)~S~20~, a new quaternary lead indium bismuth
 sulfide
;
_journal_coeditor_code           BI3029
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i12
_journal_page_last               i16
_journal_paper_doi               10.1107/S0108270112001011
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'Pb5 In8.38 Bi1.62 S20'
_chemical_formula_sum            'Bi1.62 In8.38 Pb5 S20'
_chemical_formula_weight         2978.24
_chemical_name_systematic        'pentalead octaindium dibismuth icosasulfide'
_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                 103.590(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   27.065(4)
_cell_length_b                   3.8825(3)
_cell_length_c                   15.683(2)
_cell_measurement_reflns_used    5431
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.95
_cell_measurement_theta_min      2.27
_cell_volume                     1601.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SCHAKAL99 (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'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0937
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25700
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         1.55
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    42.656
_exptl_absorpt_correction_T_max  0.55
_exptl_absorpt_correction_T_min  0.12
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SHELXTL (Sheldrick, 2008)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'flat needle'
_exptl_crystal_F_000             2548.8
_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.012
_refine_diff_density_max         4.263
_refine_diff_density_min         -5.515
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         5322
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0337
_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^)+(0.0441P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0881
_reflns_number_gt                4539
_reflns_number_total             5322
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi3029.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2018405