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_7009297
_publ_contact_author
;
    DR GILLIAN REID
    DEPARTMENT OF CHEMISTRY
    UNIVERSITY OF SOUTHAMPTON
    HIGHFIELD
    SOUTHAMPTON
    SO17 1BJ
;
_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         'C8 H18 Bi Cl3 Se3 '
_chemical_formula_structural     '[BiCl3(MeC(CH2SeMe)3]'
_chemical_formula_sum            'C8 H18 Bi Cl3 Se3'
_chemical_formula_weight         666.45
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             'Wed Jun 16 14:03:14 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 99.23(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.402(7)
_cell_length_b                   16.919(5)
_cell_length_c                   11.893(6)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    150.0
_cell_volume                     2264.6(19)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      150.0
_diffrn_measurement_device       AFC7S
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      0.07359
_diffrn_orient_matrix_UB_12      0.03249
_diffrn_orient_matrix_UB_13      0.02044
_diffrn_orient_matrix_UB_21      -0.00643
_diffrn_orient_matrix_UB_22      0.01755
_diffrn_orient_matrix_UB_23      -0.08105
_diffrn_orient_matrix_UB_31      -0.04937
_diffrn_orient_matrix_UB_32      0.04615
_diffrn_orient_matrix_UB_33      0.01643
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0884
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4352
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        -2.53
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    12.928
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.254
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1208.00
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.040
_refine_diff_density_max         3.45
_refine_diff_density_min         -1.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.568
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1880
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0598
_refine_ls_shift/esd_max         0.0070
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0877
_reflns_number_observed          1880
_reflns_number_total             4136
_reflns_observed_criterion       2.00
_cod_data_source_file            a909803h.txt
_cod_data_source_block           abbi1_BiCl3_+_se3-tripod
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_thermal_displace_type' value 'UiSO' changed to 'Uiso'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (18 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 15 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2264(1)
_cod_original_sg_symbol_H-M      'P 21/a     '
_cod_original_formula_sum        'C8 H18 Bi Cl3 Se3 '
_cod_database_code               7009297
_cell_measurement_2theta_min     13.9
_cell_measurement_2theta_max     17.2