Polyoxometalate-Based Metal-Organic Frameworks with Unique High-Nuclearity Water Clusters.
Du, Ze-Yu; Yu, Yan-Zhao; Hong, Ya-Lin; Li, Ning-Fang; Han, Ye-Min; Cao, Jia-Peng; Sun, Qi; Mei, Hua; Xu, Yan; ACS applied materials & interfaces 12 (2020) 57174–57181; doi:10.1021/acsami.0c18970

data_4518398
_publ_section_title
;
 Polyoxometalate-Based Metal-Organic Frameworks with Unique
 High-Nuclearity Water Clusters.
;
_journal_issue                   51
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              57174
_journal_page_last               57181
_journal_paper_doi               10.1021/acsami.0c18970
_journal_volume                  12
_journal_year                    2020
_chemical_formula_sum            'C72 H151 Cu12 Mo10 O149 P V2'
_chemical_formula_weight         5255.65
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.3605(13)
_cell_length_b                   26.3605(13)
_cell_length_c                   26.3605(13)
_cell_measurement_reflns_used    3591
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.94
_cell_measurement_theta_min      2.562
_cell_volume                     18317.3(16)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            33095
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.017
_diffrn_reflns_theta_max         25.017
_diffrn_reflns_theta_min         1.338
_exptl_absorpt_coefficient_mu    2.243
_exptl_absorpt_correction_T_max  0.759
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.906
_exptl_crystal_description       block-shaped
_exptl_crystal_F_000             10416
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.377
_refine_diff_density_min         -1.944
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         877
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.200
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1338P)^2^+275.5191P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1868
_refine_ls_wR_factor_ref         0.2060
_reflns_Friedel_coverage         0.000
_reflns_number_gt                710
_reflns_number_total             877
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c18970_si_003.cif
_cod_data_source_block           a01_sq
_cod_original_cell_volume        18317(3)
_cod_database_code               4518398
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.730
_shelx_estimated_absorpt_t_max   0.759
_shelx_res_checksum              97234
_shelx_hkl_checksum              44179
_shelx_fab_checksum              22839