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_4323500
_publ_contact_author
; 
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
;
 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         '[NaBi(OC6F5)4]'
_chemical_formula_structural     '[NaBi(OC6F5)4]'
_chemical_formula_sum            'C28 H8 Bi F20 Na O5'
_chemical_formula_weight         1036.31
_chemical_name_systematic
; 
Catena-[Tetra(pentafluorophenoxy)bismuth]Sodium 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 91.19(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.324(2)
_cell_length_b                   10.934(2)
_cell_length_c                   13.334(3)
_cell_measurement_reflns_used    2921
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      6.1
_cell_measurement_theta_min      3.5
_cell_volume                     1796.4(6)
_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      173(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     0.71069
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_sigmaI/netI    0.0641
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3162
_diffrn_reflns_theta_max         24.93
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        10
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.059
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5519
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_diffrn    1.916
_exptl_crystal_description       plate
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.572
_refine_diff_density_min         -1.787
_refine_diff_density_rms         0.197
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.016
_refine_ls_goodness_of_fit_obs   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         2920
_refine_ls_number_restraints     183
_refine_ls_restrained_S_all      1.075
_refine_ls_restrained_S_obs      0.984
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_obs          0.0580
_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^)+(0.1076P)^2^+25.2843P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1821
_refine_ls_wR_factor_obs         0.1558
_reflns_number_observed          2574
_reflns_number_total             2924
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic961481j_2.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1076P)^2^+25.2843P] 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^)+(0.1076P)^2^+25.2843P] 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_database_code               4323500