Encapsulation of the vanadium substituted Keggin polyoxometalates [α-PVW<sub>11</sub>O<sub>40</sub>]<sup>4-</sup> and [α-PV<sub>2</sub>W<sub>10</sub>O<sub>40</sub>]<sup>5-</sup> in HKUST-1.
Orozco, José C; Shuaib, Damola T.; Swenson, LaSalle; Chen, Ying-Pin; Chen, Yu-Sheng; Khan, M. Ishaque; Dalton transactions (Cambridge, England : 2003) 53 (2024) 15913–15919; doi:10.1039/d4dt01705f

data_7716987
_publ_section_title
;
 Encapsulation of the vanadium substituted Keggin polyoxometalates
 [&#x3b1;-PVW<sub>11</sub>O<sub>40</sub>]<sup>4-</sup> and
 [&#x3b1;-PV<sub>2</sub>W<sub>10</sub>O<sub>40</sub>]<sup>5-</sup> in
 HKUST-1.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15913
_journal_page_last               15919
_journal_paper_doi               10.1039/d4dt01705f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety
'(C72H24Cu12O48) (O40 P V2 W10)5- 12*(H2O)@Cu 9*(H2O) 2*(C4 H12 N+) 3*(H3O+) 2*(O)'
_chemical_formula_sum            'C80 H99 Cu12 N2 O114 P V2 W10'
_chemical_formula_weight         5646.44
_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
_audit_update_record
;
2023-03-15 deposited with the CCDC.	2024-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.2682(12)
_cell_length_b                   26.2682(12)
_cell_length_c                   26.2682(12)
_cell_measurement_reflns_used    7408
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      12.592
_cell_measurement_theta_min      2.208
_cell_volume                     18125.5(14)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'huber 3-circle'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.1194
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            87447
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        13.896
_diffrn_reflns_theta_max         13.896
_diffrn_reflns_theta_min         0.901
_diffrn_source                   'synchrotron at Advanced Photo Source'
_exptl_absorpt_coefficient_mu    1.895
_exptl_absorpt_correction_T_max  0.7438
_exptl_absorpt_correction_T_min  0.6447
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.069
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             10616
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.189
_refine_diff_density_min         -1.651
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         812
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0597
_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^)+(0.1189P)^2^+254.9259P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1709
_refine_ls_wR_factor_ref         0.1911
_reflns_Friedel_coverage         0.000
_reflns_number_gt                674
_reflns_number_total             812
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01705f2.cif
_cod_data_source_block           w10_a8
_cod_depositor_comments
'Adding full bibliography for 7716986--7716987.cif.'
_cod_original_cell_volume        18126(2)
_cod_database_code               7716987
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.833
_shelx_estimated_absorpt_t_max   0.911
_shelx_res_checksum              35710