Structure of a synthetic halogen sulfosalt, Cu~3~Bi~2~S~3~I~3~
Tonci Balic-Zunic; Konstantin Mariolacos; Emil Makovicky; Acta Crystallographica Section B 61 (2005) 239–245; doi:10.1107/S0108768105008530

data_2100184
_publ_section_title
;
 Structure of a synthetic halogen sulfosalt, Cu~3~Bi~2~S~3~I~3~
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              239
_journal_page_last               245
_journal_paper_doi               10.1107/S0108768105008530
_journal_volume                  61
_journal_year                    2005
_chemical_formula_sum            'Bi2 Cu3.26 I2.62 S3.38'
_chemical_formula_weight         1065.97
_chemical_name_systematic        ?
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.572(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.056(6)
_cell_length_b                   4.1048(9)
_cell_length_c                   10.580(2)
_cell_measurement_reflns_used    1398
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      32.25
_cell_measurement_theta_min      5.95
_cell_volume                     1140.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.892
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device_type  'SMART 1000CCD, P4'
_diffrn_measurement_method       '\v and \o 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  0.0708
_diffrn_reflns_av_sigmaI/netI    0.0855
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5437
_diffrn_reflns_theta_full        33.73
_diffrn_reflns_theta_max         33.73
_diffrn_reflns_theta_min         5.82
_exptl_absorpt_coefficient_mu    44.858
_exptl_absorpt_correction_T_max  0.521
_exptl_absorpt_correction_T_min  0.291
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1814
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.940
_refine_diff_density_min         -4.595
_refine_ls_extinction_coef       0.00022(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.892
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         2276
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.892
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0485
_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^)+(0.0719P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1291
_reflns_number_gt                1471
_reflns_number_total             2276
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            lc5011.cif
_cod_data_source_block           j94am
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2100184
_cod_database_fobs_code          2100184