Tetrahydrofuran Adducts of a Chlorobismuthate(III) Anion and Antimony Triiodide
James, Sian C.; Norman, Nicholas C.; Orpen, A. Guy; Quayle, Michael J.; Acta Crystallographica Section C 53 (1997) 1024–1027; doi:10.1107/S0108270197004009

data_2006361
_publ_section_title
;
 Tetrahydrofuran Adducts of a Chlorobismuthate(III) Anion and Antimony
 Triiodide
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1024
_journal_page_last               1027
_journal_paper_doi               10.1107/S0108270197004009
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Sb I3 (C4 H8 O)]'
_chemical_formula_structural     'Sb I3 C4 O H8'
_chemical_formula_sum            'C4 H8 I3 O Sb'
_chemical_formula_weight         574.55
_chemical_name_systematic        ' Antimony(III)iodide tetrahydrofuran'
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.116(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.92871(11)
_cell_length_b                   12.663(2)
_cell_length_c                   11.447(3)
_cell_measurement_reflns_used    197
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      5
_cell_volume                     1146.3(4)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1995)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 60
_diffrn_measured_fraction_theta_max 98
_diffrn_measurement_device       'Siemens SMART area detector'
_diffrn_measurement_method       '\w rotation with narrow frame'
_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  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7156
_diffrn_reflns_theta_full        52.74
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    10.430
_exptl_absorpt_correction_T_max  0.0644
_exptl_absorpt_correction_T_min  0.0185
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.78
_refine_diff_density_min         -0.78
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.818
_refine_ls_goodness_of_fit_obs   0.883
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         2606
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.818
_refine_ls_restrained_S_obs      0.883
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_obs          .0247
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.022P)^2^+3.591P] where P=[max(Fo^2^,0)+2Fc^2^]/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0565
_refine_ls_wR_factor_obs         .0550
_reflns_number_observed          2134
_reflns_number_total             2606
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bm1150.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.022P)^2^+3.591P] where P=[max(Fo^2^,0)+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^)+(0.022P)^2^+3.591P] where P=[max(Fo^2^,0)+2Fc^2^]/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1146.40(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006361