Synthesis, Crystal Structure, and Photoelectric Properties of a New Layered Bismuth Oxysulfide.
Meng, Sha; Zhang, Xian; Zhang, Ganghua; Wang, Yaoming; Zhang, Hui; Huang, Fuqiang; Inorganic chemistry 54 (2015) 5768–5773; doi:10.1021/acs.inorgchem.5b00436

data_1520006
_publ_section_title
;
 Synthesis, Crystal Structure, and Photoelectric Properties of a New
 Layered Bismuth Oxysulfide.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5768
_journal_page_last               5773
_journal_paper_doi               10.1021/acs.inorgchem.5b00436
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'Bi9 O7.5 S6'
_chemical_formula_weight         2193.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_hydrogens   ,
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   4.0685(7)
_cell_length_b                   4.0685(7)
_cell_length_c                   31.029(5)
_cell_measurement_temperature    293(2)
_cell_volume                     444.80(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            1886
_diffrn_reflns_theta_full        27.28
_diffrn_reflns_theta_max         27.28
_diffrn_reflns_theta_min         3.94
_exptl_absorpt_coefficient_mu    89.397
_exptl_absorpt_correction_T_max  0.068
_exptl_absorpt_correction_T_min  0.007
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    8.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             903
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.931
_refine_diff_density_min         -3.076
_refine_diff_density_rms         0.371
_refine_ls_extinction_coef       0.00162(19)
_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   1.099
_refine_ls_hydrogen_treatment    ,
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_reflns         164
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0245P)^2^+36.4609P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0526
_refine_ls_wR_factor_ref         0.0537
_reflns_number_gt                159
_reflns_number_total             164
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00436_si_002.cif
_cod_data_source_block           BiOS-MS
_cod_depositor_comments          'Adding full bibliography for 1520006.cif.'
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               1520006