Synthesis and structures of bismuth(III) complexes involving thio- and seleno-ether ligands
Barton, Andrew J.; Genge, Anthony R. J.; Levason, William; Reid, Gillian; Journal of the Chemical Society, Dalton Transactions  (2000) 859–; doi:10.1039/a909803h

data_7009292
_publ_section_title
;
 Synthesis and structures of bismuth(III) complexes involving thio- and
 seleno-ether ligands
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              859
_journal_paper_doi               10.1039/a909803h
_journal_year                    2000
_chemical_formula_moiety         'C5 H12 Bi Br3 S2 '
_chemical_formula_structural     '[BiBr3{MeS(CH2)3SMe}]'
_chemical_formula_sum            'C5 H12 Bi Br3 S2'
_chemical_formula_weight         584.96
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             19100-01-25
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
?
;
_cell_angle_alpha                90
_cell_angle_beta                 102.895(2)
_cell_angle_gamma                90
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_cell_length_b                   11.8967(3)
_cell_length_c                   18.0227(4)
_cell_measurement_temperature    150.0(1)
_cell_volume                     2706.53(13)
_computing_cell_refinement
'Enraf Nonius Kappa CCD Diffractometer Control'
_computing_data_collection
'Enraf Nonius Kappa CCD Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution
;
SHELXS86 (Sheldrick, 1985)
;
_diffrn_ambient_temperature      150.0(1)
_diffrn_measurement_device_type  'Enraf Nonius Kappa CCD'
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.10175
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
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_diffrn_reflns_limit_l_min       -22
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_diffrn_reflns_reduction_process 'Lp corrections applied'
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_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    22.151
_exptl_absorpt_correction_type   SORTAV
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.871
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             2096.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.47
_refine_diff_density_min         -4.31
_refine_ls_abs_structure_details -
_refine_ls_abs_structure_Flack   -
_refine_ls_extinction_coef       -
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.584
_refine_ls_goodness_of_fit_ref   1.584
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_refine_ls_shift/su_max          0.0644
_refine_ls_shift/su_mean         0.0307
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0769
_refine_ls_wR_factor_ref         0.0769
_reflns_number_gt                2138
_reflns_number_total             2873
_reflns_threshold_expression     I>2.00\s(I)
_cod_data_source_file            a909803h.txt
_cod_data_source_block           BiBr3ccd
_cod_original_cell_volume        2706.5(1)
_cod_original_sg_symbol_H-M      'C 2/c      '
_cod_original_formula_sum        'C5 H12 Bi Br3 S2 '
_cod_database_code               7009292