Oligomerization and Oxide Formation in Bismuth Aryloxides: Synthesis, Characterization, and Structures of [NaBi(OC6F5)4(THF)]∞and Na4Bi2(μ6-O)(OC6F5)8(THF)4
Jennifer L. Jolas; Silke Hoppe; Kenton H. Whitmire; Inorganic Chemistry 36 (1997) 3335–3340; doi:10.1021/ic961481j

data_4323499
_publ_contact_author
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Dr. Kenton. H. Whitmire
Chemistry Department MS 60
Rice University
6100 Main Street
Houston TX 77005-1892
U.S.A.
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_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
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 Oligomerization and Oxide Formation in Bismuth Aryloxides: Synthesis,
 Characterization, and Structures of [NaBi(OC6F5)4(THF)]\\infty and
 Na4Bi2(\m6-O)(OC6F5)8(THF)4
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3335
_journal_page_last               3340
_journal_paper_doi               10.1021/ic961481j
_journal_volume                  36
_journal_year                    1997
_chemical_formula_moiety         Na4Bi2(O)(OC6F5)8(OC4H8)4
_chemical_formula_structural     Na4Bi2(O)(OC6F5)8(OC4H8)4
_chemical_formula_sum            'C64 H32 Bi2 F40 Na4 O13'
_chemical_formula_weight         2278.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                108.47(3)
_cell_angle_beta                 102.78(3)
_cell_angle_gamma                108.61(3)
_cell_formula_units_Z            1
_cell_length_a                   14.059(3)
_cell_length_b                   14.060(3)
_cell_length_c                   11.531(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      14.940
_cell_measurement_theta_min      7.500
_cell_volume                     1912.6(11)
_computing_cell_refinement       'TEXSAN 5.0'
_computing_data_collection       'TEXSAN 5.0'
_computing_data_reduction        'TEXSAN 5.0'
_computing_molecular_graphics    'SHELXTL-PLUS (Siemens, 1992)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measurement_device       'Rigaku AFC5S'
_diffrn_measurement_method       \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  0.0908
_diffrn_reflns_av_sigmaI/netI    0.1038
_diffrn_reflns_limit_h_max       15
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_diffrn_reflns_limit_k_min       -16
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_diffrn_reflns_number            5628
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_diffrn_reflns_theta_min         2.08
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.774
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.8005
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.978
_exptl_crystal_description       diamond
_exptl_crystal_F_000             1090
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_exptl_crystal_size_min          0.3
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_refine_ls_restrained_S_obs      1.113
_refine_ls_R_factor_all          0.1335
_refine_ls_R_factor_obs          0.0833
_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^)+(0.1008P)^2^+25.4112P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2296
_refine_ls_wR_factor_obs         0.2000
_reflns_number_observed          3863
_reflns_number_total             5331
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic961481j_1.cif
_cod_data_source_block           Compound_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1008P)^2^+25.4112P] 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^)+(0.1008P)^2^+25.4112P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1912.6(7)
_cod_database_code               4323499