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_4322043
_publ_contact_author
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Bernt Krebs
Anorganisch-Chemisches Institut
Westfaelische Wilhelms-Universitaet Muenster
Wilhelm-Klemm-Strasse 8
48149 Muenster
Bundesrepublik Deutschland
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_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
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 Heteropolymetalate Clusters of the Subvalent Main Group Elements BiIII
 and SbIII
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_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            'C20 H107 Bi2 Fe2 N5 O92 W20'
_chemical_formula_weight         6096.77
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 93.09(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.592(5)
_cell_length_b                   19.286(5)
_cell_length_c                   21.237(5)
_cell_measurement_temperature    293(2)
_cell_volume                     5559(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1624
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8706
_diffrn_reflns_theta_max         23.99
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    24.104
_exptl_crystal_density_diffrn    3.642
_exptl_crystal_F_000             5392
_refine_diff_density_max         2.730
_refine_diff_density_min         -2.647
_refine_diff_density_rms         0.442
_refine_ls_extinction_coef       0.00004(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_all   1.064
_refine_ls_goodness_of_fit_obs   1.158
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         8706
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_restrained_S_obs      1.158
_refine_ls_R_factor_all          0.1242
_refine_ls_R_factor_obs          0.0776
_refine_ls_shift/esd_max         -0.042
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0493P)^2^+68.3810P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1803
_refine_ls_wR_factor_obs         0.1600
_reflns_number_observed          5815
_reflns_number_total             8706
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic981313m_7.cif
_cod_data_source_block           febiw
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0493P)^2^+68.3810P] 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^)+(0.0493P)^2^+68.3810P] 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        5558.9(28)
_cod_database_code               4322043