Tetrahydrofuran Adducts of Bismuth Trichloride and Bismuth Tribromide
Claire J. Carmalt; William Clegg; Mark R. J. Elsegood; R. John Errington; Joanne Havelock; Philip Lightfoot; Nicholas C. Norman; Andrew J. Scott; Inorganic Chemistry 35 (1996) 3709–3712; doi:10.1021/ic951635f

data_4324072
_publ_section_title
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 Tetrahydrofuran Adducts of Bismuth Trichloride and Bismuth Tribromide
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3709
_journal_page_last               3712
_journal_paper_doi               10.1021/ic951635f
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C8 H16 Bi Cl3 O2'
_chemical_formula_weight         459.54
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 98.70(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.018(2)
_cell_length_b                   9.038(2)
_cell_length_c                   18.701(3)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      12.43
_cell_measurement_theta_min      10.47
_cell_volume                     1339.6(5)
_computing_cell_refinement       'Stoe DIF4'
_computing_data_collection       'Stoe DIF4'
_computing_data_reduction        'local programs'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-93 and local programs'
_computing_structure_refinement  SHELXL-93
_computing_structure_solution    SHELXTL/PC
_diffrn_ambient_temperature      160(2)
_diffrn_measurement_device       'Stoe-Siemens diffractometer'
_diffrn_measurement_method       '\w/\q scans with on-line profile fitting'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2772
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  60
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    13.737
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.193
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.279
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.649
_refine_diff_density_min         -1.526
_refine_diff_density_rms         .206
_refine_ls_extinction_coef       0.0038(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.047
_refine_ls_goodness_of_fit_obs   1.051
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2360
_refine_ls_number_restraints     192
_refine_ls_restrained_S_all      1.015
_refine_ls_restrained_S_obs      1.009
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_obs          0.0395
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0841P)^2^+3.1189P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1208
_refine_ls_wR_factor_obs         0.1088
_reflns_number_observed          1938
_reflns_number_total             2361
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic951635f_2.cif
_cod_data_source_block           rje69
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0841P)^2^+3.1189P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0841P)^2^+3.1189P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1339.5(5)
_cod_database_code               4324072
_cod_database_fobs_code          4324072