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_4322039
_publ_contact_author
;
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 Co1.66 Na8.8 O102 W20.34'
_chemical_formula_weight         6089.60
_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   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.0076(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.58300(10)
_cell_length_b                   26.49690(10)
_cell_length_c                   12.81110(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      1.54
_cell_volume                     4265.47(5)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens SMART CCD'
_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  0.0787
_diffrn_reflns_av_sigmaI/netI    0.0716
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            34838
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    31.899
_exptl_absorpt_correction_T_max  0.20937
_exptl_absorpt_correction_T_min  0.08832
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    4.741
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             5258
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.966
_refine_diff_density_min         -3.297
_refine_diff_density_rms         0.573
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.109
_refine_ls_goodness_of_fit_obs   1.159
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         10286
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_restrained_S_obs      1.159
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_obs          0.0527
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0447P)^2^+86.5730P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1164
_refine_ls_wR_factor_obs         0.1082
_reflns_number_observed          8185
_reflns_number_total             10286
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic981313m_3.cif
_cod_data_source_block           bis
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0447P)^2^+86.5730P] 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^)+(0.0447P)^2^+86.5730P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'Bi2 Co1.66 Na8.80 O102 W20.34'
_cod_database_code               4322039