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_4322044
_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            'Co2 H78 N10 O89 Sb2 W20'
_chemical_formula_weight         5681.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 90.600(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.744(3)
_cell_length_b                   15.474(2)
_cell_length_c                   26.158(5)
_cell_measurement_temperature    293(2)
_cell_volume                     8396(2)
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            11837
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    28.413
_exptl_crystal_density_diffrn    4.494
_exptl_crystal_F_000             9984
_refine_diff_density_max         3.872
_refine_diff_density_min         -2.626
_refine_diff_density_rms         0.513
_refine_ls_extinction_coef       0.000038(5)
_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   1.060
_refine_ls_goodness_of_fit_obs   1.101
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         11550
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_restrained_S_obs      1.101
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_obs          0.0504
_refine_ls_shift/esd_max         -0.143
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0721P)^2^+264.2377P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1343
_refine_ls_wR_factor_obs         0.1209
_reflns_number_observed          8754
_reflns_number_total             11554
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic981313m_8.cif
_cod_data_source_block           cosbw
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0721P)^2^+264.2377P] 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^)+(0.0721P)^2^+264.2377P] 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        8396.1(23)
_cod_original_formula_sum        'H78 Co2 N10 O89 Sb2 W20'
_cod_database_code               4322044