Polyoxometalate-based Catalysts for Visible-Light Driven Hydrolytic Hydrogen Production: Coordinatively Unsaturated Cu-based Active Sites Enhance Performance
Wang, Quan Quan; Ren, Rong-Xian; Gong, Rui Jie; Zhao, Shao Da; Yan, Pinfang; Xu, Yan; Dalton Transactions  (2026) –; doi:10.1039/D5DT02675J

data_7719982
_publ_section_title
;
 Polyoxometalate-based Catalysts for Visible-Light Driven Hydrolytic
 Hydrogen Production: Coordinatively Unsaturated Cu-based Active Sites
 Enhance Performance
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT02675J
_journal_year                    2026
_chemical_formula_sum            'C144 H162 Cu13 N54 O66 Si W11'
_chemical_formula_weight         6581.73
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-10-06 deposited with the CCDC.	2025-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   28.347(3)
_cell_length_b                   28.347(3)
_cell_length_c                   19.755(5)
_cell_measurement_reflns_used    5129
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.248
_cell_measurement_theta_min      2.239
_cell_volume                     13747(4)
_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    'SHELXT 2018/2 (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  0.0799
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33122
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         1.323
_exptl_absorpt_coefficient_mu    8.450
_exptl_absorpt_correction_T_max  0.430
_exptl_absorpt_correction_T_min  0.406
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.385
_exptl_crystal_description       block
_exptl_crystal_F_000             9411
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.020
_refine_diff_density_min         -1.176
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         5380
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0420P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0875
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3951
_reflns_number_total             5380
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02675j2.cif
_cod_data_source_block           a02
_cod_database_code               7719982
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.406
_shelx_estimated_absorpt_t_max   0.430
_exptl_absorpt_special_details   '(SADABS; Sheldrick, 2003)'
_shelx_res_checksum              97566
_shelx_hkl_checksum              81724