Syntheses, crystal structures and characterizations of two new quaternary thioborates: PbMBS4 (M = Sb, Bi).
Geng, Lei; Cheng, Wen-Dan; Zhang, Wei-Long; Li, Ye-Yu; Luo, Zhong-Zhen; Zhang, Hao; Lin, Chen-Sheng; He, Zhang-Zhen; Dalton transactions (Cambridge, England : 2003) 40 (2011) 4474–4479; doi:10.1039/c0dt01751e

data_7015591
_publ_section_title
;
 Syntheses, crystal structures and characterizations of two new
 quaternary thioborates: PbMBS4 (M = Sb, Bi).
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4474
_journal_page_last               4479
_journal_paper_doi               10.1039/c0dt01751e
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'B Bi Pb S4'
_chemical_formula_weight         555.22
_chemical_name_systematic
;
?
;
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.75(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.971(10)
_cell_length_b                   6.273(9)
_cell_length_c                   9.132(15)
_cell_measurement_reflns_used    327
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.2571
_cell_measurement_theta_min      2.3416
_cell_volume                     325.8(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0524
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2503
_diffrn_reflns_theta_full        27.35
_diffrn_reflns_theta_max         27.35
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    53.929
_exptl_absorpt_correction_T_max  0.0747
_exptl_absorpt_correction_T_min  0.0328
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    5.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.640
_refine_diff_density_min         -1.901
_refine_diff_density_rms         0.356
_refine_ls_extinction_coef       0.0013(4)
_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   1.141
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         801
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0280P)^2^+0.8905P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0791
_reflns_number_gt                709
_reflns_number_total             801
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01751e.txt
_cod_data_source_block           a_PbBiBS4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        325.7(9)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7015591