Two new bismuth thiourea bromides: crystal structure, growth, and characterization.
Li, Ming; Li, R. K.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 2577–2580; doi:10.1039/c3dt52953c

data_7028764
_publ_section_title
;
 Two new bismuth thiourea bromides: crystal structure, growth, and
 characterization.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2577
_journal_page_last               2580
_journal_paper_doi               10.1039/c3dt52953c
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C6 H30 Bi Br9 N12 S6'
_chemical_formula_weight         1390.89
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   12.748(17)
_cell_length_b                   12.748(17)
_cell_length_c                   40.45(11)
_cell_measurement_reflns_used    1717
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.178
_cell_measurement_theta_min      2.102
_cell_volume                     5693(19)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            10308
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.178
_diffrn_reflns_theta_min         2.102
_exptl_absorpt_coefficient_mu    14.472
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.2391
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.434
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3864
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.878
_refine_diff_density_min         -1.610
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       0.00142(5)
_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   0.970
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         1416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0383P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0793
_reflns_Friedel_coverage         0.000
_reflns_number_gt                956
_reflns_number_total             1416
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3dt52953c.txt
_cod_data_source_block           bbr2c
_cod_original_cell_volume        5692(22)
_cod_database_code               7028764
_shelxl_version_number           2013-2
_shelx_res_checksum              21334
_shelx_hkl_checksum              38236