Synthesis and Characterization of Iron()-Substituted, Dimeric Polyoxotungstates, [Fe~4~(H~2~O)~10~(β-XW~9~O~33~)~2~]^n-^ (n = 6, X = As^III^, Sb^III^; n = 4, X = Se^IV^, Te^IV^)
Ulrich Kortz; Masha G. Savelieff; Bassem S. Bassil; Bineta Keita; Louis Nadjo; Inorganic Chemistry 41 (2002) 783–789; doi:10.1021/ic010855s

data_4317567
_publ_contact_author_address
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Department of Chemistry
American University of Beirut
P.O. Box: 11-0236
Riad El Solh Beirut 1107 2020
LEBANON
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_publ_contact_author_email
;
ulrich.kortz@aub.edu.lb
;
_publ_contact_author_fax
;
+961 1 744 461
;
_publ_contact_author_name
;
Ulrich KORTZ
;
_publ_contact_author_phone
;
+961 3 776 439
;
_publ_section_title
;
 Synthesis and Characterization of Iron()-Substituted, Dimeric
 Polyoxotungstates, [Fe~4~(H~2~O)~10~(\b-XW~9~O~33~)~2~]^n-^ (n = 6, X =
 As^III^, Sb^III^; n = 4, X = Se^IV^, Te^IV^)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              783
_journal_page_last               789
_journal_paper_doi               10.1021/ic010855s
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'Cs4 Fe4 H62 O97 Se2 W18'
_chemical_formula_weight         5836.88
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.6540(10)
_cell_angle_beta                 87.9550(10)
_cell_angle_gamma                64.3610(10)
_cell_formula_units_Z            1
_cell_length_a                   12.6648(10)
_cell_length_b                   12.8247(10)
_cell_length_c                   16.1588(13)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    167(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.30
_cell_volume                     2284.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      167(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'SMART CCD area detector'
_diffrn_measurement_method       'omega 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  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0753
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26567
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.31
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    25.652
_exptl_absorpt_correction_T_max  0.2479
_exptl_absorpt_correction_T_min  0.1134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2500
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.886
_refine_diff_density_min         -3.191
_refine_diff_density_rms         0.505
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         11013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0438P)^2^+47.9499P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1268
_reflns_number_gt                8436
_reflns_number_total             11013
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010855s_1.cif
_cod_data_source_block           u73abs
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4317567