Organoantimony-Containing Polyoxometalate: [{PhSbOH}3(A-α-PW9O34)2]9-
Luis F. Piedra-Garza; Michael H. Dickman; Ovidiu Moldovan; Hans Joachim Breunig; Ulrich Kortz; Inorganic Chemistry 48 (2009) 411–413; doi:10.1021/ic8021694

data_4301262
_publ_section_title
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Organoantimony-Containing Polyoxometalate: [{PhSbOH}3(A-\a-PW9O34)2]9-
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              411
_journal_page_last               413
_journal_paper_doi               10.1021/ic8021694
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C18 H66 Cs9 O95 P2 Sb3 W18'
_chemical_formula_weight         6735.16
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.999(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.899(2)
_cell_length_b                   13.6814(9)
_cell_length_c                   21.6122(13)
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      3.46
_cell_volume                     9725.7(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.1484
_diffrn_reflns_av_sigmaI/netI    0.0758
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            181375
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    25.479
_exptl_absorpt_correction_T_max  0.7669
_exptl_absorpt_correction_T_min  0.3159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             11616
_exptl_crystal_size_max          0.352
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.011
_refine_diff_density_max         3.770
_refine_diff_density_min         -3.747
_refine_diff_density_rms         0.644
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         11991
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0592
_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^)+(0.0767P)^2^+1200.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1476
_refine_ls_wR_factor_ref         0.1741
_reflns_number_gt                8338
_reflns_number_total             11991
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8021694_si_002.cif
_cod_data_source_block           lp1175a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        9725.8(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4301262