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_7009295
_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 Se2 '
_chemical_formula_structural     '[BiBr3{MeSe(CH2)3SeMe}]'
_chemical_formula_sum            'C5 H12 Bi Br3 Se2'
_chemical_formula_weight         678.76
_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             19100-01-10
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
?
;
_cell_angle_alpha                90
_cell_angle_beta                 103.64(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.013(2)
_cell_length_b                   12.012(2)
_cell_length_c                   18.305(4)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      8.0
_cell_measurement_theta_min      7.0
_cell_volume                     2780.6(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC 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  'Rigaku AFC7S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.01624
_diffrn_orient_matrix_UB_12      0.07743
_diffrn_orient_matrix_UB_13      0.01396
_diffrn_orient_matrix_UB_21      0.06592
_diffrn_orient_matrix_UB_22      0.02745
_diffrn_orient_matrix_UB_23      -0.01316
_diffrn_orient_matrix_UB_31      -0.04055
_diffrn_orient_matrix_UB_32      0.01351
_diffrn_orient_matrix_UB_33      -0.05284
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.00000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2998
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         22.46
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        -1.55
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    26.499
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.441
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
DIFABS (Walker & Stuart, 1983)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.243
_exptl_crystal_density_meas      ?
_exptl_crystal_description       column
_exptl_crystal_F_000             2384.00
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.39
_refine_diff_density_min         -0.89
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   -
_refine_ls_goodness_of_fit_ref   1.657
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     75
_refine_ls_number_reflns         1056
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          -
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          1.4620
_refine_ls_shift/su_mean         0.0480
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00000|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         -
_refine_ls_wR_factor_ref         0.0382
_reflns_number_gt                1056
_reflns_number_total             2998
_reflns_threshold_expression     I>2.00\s(I)
_cod_data_source_file            a909803h.txt
_cod_data_source_block           bibr3sec3_[BiBr3(MeSe(CH2)3SeMe}]
_cod_original_cell_volume        2780.5(9)
_cod_original_sg_symbol_H-M      'C 2/c      '
_cod_original_formula_sum        'C5 H12 Bi Br3 Se2 '
_cod_database_code               7009295