Transition Metal Substitution Effects on Metal-to-Polyoxometalate Charge Transfer.
Glass, Elliot N.; Fielden, John; Huang, Zhuangqun; Xiang, Xu; Musaev, Djamaladdin G.; Lian, Tianquan; Hill, Craig L.; Inorganic chemistry 55 (2016) 4308–4319; doi:10.1021/acs.inorgchem.6b00060

data_4344879
_publ_section_title
;
 Transition Metal Substitution Effects on Metal-to-Polyoxometalate Charge
 Transfer.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4308
_journal_page_last               4319
_journal_paper_doi               10.1021/acs.inorgchem.6b00060
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety
'Co2 H2 O40 W11, 0.5 (Co H12 O6), 7 (N H4), 16 (H2O)'
_chemical_formula_sum            'Co2.5 H68 N7 O59 W11'
_chemical_formula_weight         3280.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.376(8)
_cell_length_b                   22.376(8)
_cell_length_c                   22.376(8)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.91
_cell_measurement_theta_min      2.57
_cell_volume                     11203(7)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.997
_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  0.0557
_diffrn_reflns_av_sigmaI/netI    0.0106
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            57069
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.46
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    23.331
_exptl_absorpt_correction_T_max  0.1952
_exptl_absorpt_correction_T_min  0.1180
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.890
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             11764
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.259
_refine_diff_density_min         -2.523
_refine_diff_density_rms         0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.217
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_reflns         918
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.214
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0196P)^2^+547.4511P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0616
_reflns_Friedel_coverage         0.000
_reflns_number_gt                866
_reflns_number_total             918
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b00060_si_002.cif
_cod_data_source_block           cj1_6
_cod_depositor_comments          'Adding full bibliography for 4344879.cif.'
_cod_original_sg_symbol_H-M      Fm-3m
_cod_original_formula_sum        'Co2.50 H68 N7 O59 W11'
_cod_database_code               4344879
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              50464
_shelx_hkl_checksum              81317