Multinuclear Cobalt(II)-Containing Heteropolytungstates: Structure, Magnetism, and Electrochemistry.
Ibrahim, Masooma; Haider, Ali; Lan, Yanhua; Bassil, Bassem S.; Carey, Akina M.; Liu, Rongji; Zhang, Guangjin; Keita, Bineta; Li, Wenhui; Kostakis, George E.; Powell, Annie K.; Kortz, Ulrich; Inorganic chemistry 53 (2014) 5179–5188; doi:10.1021/ic500298u

data_4338292
_publ_section_title
;
 Multinuclear Cobalt(II)-Containing Heteropolytungstates: Structure,
 Magnetism, and Electrochemistry.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5179
_journal_page_last               5188
_journal_paper_doi               10.1021/ic500298u
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'Co16 Ge4 H244 K1.5 Na30.5 O280 P4 W36'
_chemical_formula_weight         13461.50
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      cubic
_space_group_IT_number           203
_space_group_name_Hall           '-F 2uv 2vw 3'
_space_group_name_H-M_alt        'F d -3 :2'
_symmetry_space_group_name_Hall  '-F 2uv 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 :2'
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.5650(9)
_cell_length_b                   35.5650(9)
_cell_length_c                   35.5650(9)
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.93
_cell_measurement_theta_min      2.98
_cell_volume                     44985(2)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1020
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            151051
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.499
_diffrn_reflns_theta_min         3.437
_exptl_absorpt_coefficient_mu    20.261
_exptl_absorpt_correction_T_max  0.0237
_exptl_absorpt_correction_T_min  0.0023
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    3.975
_exptl_crystal_description       block
_exptl_crystal_F_000             49056
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.200
_refine_diff_density_max         3.780
_refine_diff_density_min         -2.181
_refine_diff_density_rms         0.384
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         5740
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0733
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+9000.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1881
_refine_ls_wR_factor_ref         0.2433
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3890
_reflns_number_total             5740
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic500298u_si_003.cif
_cod_data_source_block           try
_cod_depositor_comments
;
Adding full bibliography for 4338292--4338293.cif.

2024-01-11
Space group name changed to comply with IUCR recomendations
                 miguel
;
_cod_original_cell_volume        44985(3)
_cod_original_formula_sum        'H244 Co16 Ge4 K1.50 Na30.50 O280 P4 W36'
_cod_database_code               4338292
_shelx_estimated_absorpt_t_min   0.055
_shelx_estimated_absorpt_t_max   0.107
_shelxl_version_number           2013-4