Heteropolymetalate Clusters of the Subvalent Main Group Elements BiIII and SbIII
Ina Loose; Elisabeth Droste; Michael Bösing; Heinrich Pohlmann; Michael H. Dickman; Cristina Rosu; Michael T. Pope; Bernt Krebs; Inorganic Chemistry 38 (1999) 2688–2694; doi:10.1021/ic981313m

data_4322037
_publ_contact_author
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Bernt Krebs
Anorganisch-Chemisches Institut
Westfaelische Wilhelms-Universitaet Muenster
Wilhelm-Klemm-Strasse 8
48149 Muenster
Bundesrepublik Deutschland
;
_publ_contact_author_email       krebs@uni-muenster.de
_publ_contact_author_fax         '0049 251 83 83 66'
_publ_contact_author_phone       '0049 251 83 31 31'
_publ_section_title
;
 Heteropolymetalate Clusters of the Subvalent Main Group Elements BiIII
 and SbIII
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2688
_journal_page_last               2694
_journal_paper_doi               10.1021/ic981313m
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'Bi2 H92 Na10 O120 W22'
_chemical_formula_weight         6705.30
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.36(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.999(3)
_cell_length_b                   25.389(5)
_cell_length_c                   16.279(3)
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      52.1
_cell_measurement_theta_min      8.1
_cell_volume                     5315.5(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8310
_diffrn_reflns_theta_full        24.50
_diffrn_reflns_theta_max         24.50
_diffrn_reflns_theta_min         4.41
_exptl_absorpt_coefficient_mu    27.163
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5912
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.373
_refine_diff_density_min         -7.409
_refine_diff_density_rms         0.506
_refine_ls_extinction_coef       0.00009(2)
_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_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         8310
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1026P)^2^+287.6008P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1665
_refine_ls_wR_factor_ref         0.1740
_reflns_number_gt                6677
_reflns_number_total             8310
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic981313m_1.cif
_cod_data_source_block           Bi2W22(1)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1026P)^2^+287.6008P] 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^)+(0.1026P)^2^+287.6008P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

2024-01-11
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         3352.65
_cod_original_formula_units_Z            4
_cod_original_formula_sum        'H46 Bi Na5 O60 W11'
_cod_database_code               4322037