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_7009298
_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_compound_source        'recrystallisation from MeCN'
_chemical_formula_moiety         'C8 H18 Bi I3 Se3 '
_chemical_formula_structural     '[Bi2I6{MeC(CH2SeMe)3}2]'
_chemical_formula_sum            'C8 H18 Bi I3 Se3'
_chemical_formula_weight         940.80
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             19100-01-25
_audit_creation_method           'by teXsan v1.8'
_cell_angle_alpha                90
_cell_angle_beta                 97.93(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.59(1)
_cell_length_b                   8.717(4)
_cell_length_c                   21.40(1)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      11.7
_cell_measurement_theta_min      7.1
_cell_volume                     1957(2)
_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
;
DIRDIF92 PATTY (Beurskens, 1992)
;
_diffrn_ambient_temperature      150.0(1)
_diffrn_measurement_device_type  'Rigaku AFC7S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.06456
_diffrn_orient_matrix_UB_12      0.08319
_diffrn_orient_matrix_UB_13      0.00188
_diffrn_orient_matrix_UB_21      -0.06138
_diffrn_orient_matrix_UB_22      -0.05661
_diffrn_orient_matrix_UB_23      -0.03152
_diffrn_orient_matrix_UB_31      -0.03401
_diffrn_orient_matrix_UB_32      -0.05508
_diffrn_orient_matrix_UB_33      0.03507
_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  0.12563
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
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_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        -1.00
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    19.295
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.352
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
DIFABS (Walker & Stuart, 1983)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.194
_exptl_crystal_density_meas      ?
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_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.20
_refine_diff_density_min         -2.33
_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   2.471
_refine_ls_goodness_of_fit_ref   2.471
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_gt           0.0838
_refine_ls_shift/su_max          0.0238
_refine_ls_shift/su_mean         0.0049
_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         0.0742
_refine_ls_wR_factor_ref         0.0742
_reflns_number_gt                700
_reflns_number_total             2961
_reflns_threshold_expression     I>2.00\s(I)
_cod_data_source_file            a909803h.txt
_cod_data_source_block           bii3se3_BiI3_+_MeC(CH2SeMe)3
_cod_original_cell_volume        1956(2)
_cod_original_sg_symbol_H-M      'P 21/c     '
_cod_original_formula_sum        'C8 H18 Bi I3 Se3 '
_cod_database_code               7009298