Solvent-free synthesis of bismuth thiolates and carboxylates
Andrews, Philip C.; Deacon, Glen B.; Jackson, W. Roy; Maguire, Melissa; Scott, Natalie M.; Skelton, Brian W.; White, Allan H.; Journal of the Chemical Society, Dalton Transactions  (2002) 4634–; doi:10.1039/b209347b

data_7012261
_publ_section_title
;
 Solvent-free synthesis of bismuth thiolates and carboxylates
;
_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4634
_journal_paper_doi               10.1039/b209347b
_journal_year                    2002
_chemical_formula_sum            'C6 H13 Bi O2 S2'
_chemical_formula_weight         390.28
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_date             02-02-28
_audit_creation_method           Xtal3.6
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   9.4779(8)
_cell_length_b                   9.8471(8)
_cell_length_c                   21.152(2)
_cell_measurement_reflns_used    5626
_cell_measurement_temperature    153
_cell_measurement_theta_max      22.3
_cell_measurement_theta_min      1.9
_cell_volume                     1974.1(3)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      153
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .078
_diffrn_reflns_av_sigmaI/netI    .125
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            41184
_diffrn_reflns_theta_max         37.55
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    18.239
_exptl_absorpt_correction_T_max  .83
_exptl_absorpt_correction_T_min  .43
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.626
_exptl_crystal_description       prism
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          .05
_exptl_crystal_size_mid          .05
_exptl_crystal_size_min          .05
_refine_diff_density_max         3.048
_refine_diff_density_min         -2.691
_refine_ls_goodness_of_fit_all   .964
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     104
_refine_ls_number_reflns         3128
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .077
_refine_ls_R_factor_gt           .033
_refine_ls_shift/su_max          .083
_refine_ls_shift/su_mean         .015
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .037
_refine_ls_wR_factor_ref         .031
_reflns_d_resolution_high        .583
_reflns_d_resolution_low         10.554
_reflns_Friedel_coverage         0
_reflns_limit_h_max              15
_reflns_limit_h_min              0
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              36
_reflns_limit_l_min              0
_reflns_number_gt                3128
_reflns_number_total             5117
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            b209347b.txt
_cod_data_source_block           mmf34
_cod_original_sg_symbol_Hall     -p_2ac_2ab
_cod_original_sg_symbol_H-M      P_b_c_a
_cod_original_formula_sum        'C6 H13 Bi1 O2 S2'
_cod_database_code               7012261