Oligomerization and Oxide Formation in Bismuth Aryl Alkoxides: Synthesis and Characterization of Bi4(μ4-O)(μ-OC6F5)6{μ3-OBi(μ-OC6F5)3}2(C6H5CH3), Bi8(μ4-O)2(μ3-O)2(μ-OC6F5)16, Bi6(μ3-O)4(μ3-OC6F5){μ3-OBi(OC6F5)4}3, NaBi4(μ3-O)2(OC6F5)9(THF)2, and Na2Bi4(μ3-O)2(OC6F5)10(THF)2
Kenton H. Whitmire; Silke Hoppe; Orson Sydora; Jennifer L. Jolas; Carolyn M. Jones; Inorganic Chemistry 39 (2000) 85–97; doi:10.1021/ic990431m

data_4300028
_publ_contact_author
;
Dr. Kenton. H. Whitmire
Chemistry Department MS 60
Rice University
Houston TX 77251-1892
U.S.A.
;
_publ_contact_author_email       whitmir@rice.edu
_publ_contact_author_fax         (1)-713-737-5652
_publ_contact_author_phone       (1)-713-737-5650
_publ_section_title
;
Oligomerization and Oxide Formation in Bismuth Aryl Alkoxides: Synthesis
and Characterization of
Bi4(\m4-O)(\m-OC6F5)6{\m3-OBi(\m-OC6F5)3}2(C6H5CH3),
Bi8(\m4-O)2(\m3-O)2(\m-OC6F5)16, Bi6(\m3-O)4(\m3-OC6F5){\m3-OBi(OC6F5)4}3,
NaBi4(\m3-O)2(OC6F5)9(THF)2, and Na2Bi4(\m3-O)2(OC6F5)10(THF)2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              85
_journal_page_last               97
_journal_paper_doi               10.1021/ic990431m
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         Na2Bi4O2(OC6F5)10(THF)2
_chemical_formula_sum            'C62 H16 Bi4 F45 Na O13'
_chemical_formula_weight         2682.66
_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
_cell_angle_beta                 92.71(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.008(5)
_cell_length_b                   23.36(1)
_cell_length_c                   13.816(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193
_cell_measurement_theta_max      7.6
_cell_measurement_theta_min      3.8
_cell_volume                     3871(3)
_computing_cell_refinement       TEXSAN
_computing_data_collection       TEXSAN
_computing_data_reduction        TEXSAN
_computing_molecular_graphics    SHELXL-93
_computing_publication_material  'SHELXTL PLUS'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193
_diffrn_measurement_device       'Rigaku AFC5-S'
_diffrn_measurement_method       '2theta-/w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.227
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4270
_diffrn_reflns_theta_max         22.5
_diffrn_reflns_theta_min         4
_diffrn_standards_decay_%        <3%
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.23
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.478
_exptl_crystal_description       chunk
_exptl_crystal_F_000             2680
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         3.14
_refine_diff_density_min         -2.03
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.94
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         2056
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.067
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0748P)^2^+210.5445P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.069
_reflns_number_observed          2056
_reflns_number_total             4270
_reflns_observed_criterion       I>3sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0748P)^2^+210.5445P] 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^)+(0.0748P)^2^+210.5445P] 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        3870(3)
_cod_original_sg_symbol_H-M      'P 1 21/c 1'
_cod_database_code               4300028