Photocatalyst based on a transition metal-Schiff base ligand and V-doped Kegging-type polyoxometalate for efficient and stable CO<sub>2</sub> reduction.
Bai, Xiao-Yu; Yan, Pin-Fang; Zhou, Jiu-Lin; Lv, Yu; Wang, Ji-Lei; Mei, Hua; Xu, Yan; Dalton transactions (Cambridge, England : 2003) 54 (2025) 9914–9920; doi:10.1039/d5dt01081k

data_7718802
_publ_section_title
;
 Photocatalyst based on a transition metal-Schiff base ligand and V-doped
 Kegging-type polyoxometalate for efficient and stable CO<sub>2</sub>
 reduction.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9914
_journal_page_last               9920
_journal_paper_doi               10.1039/d5dt01081k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C55 H105 B2 Fe5 N35 O109 W24'
_chemical_formula_weight         7714.00
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-05-07 deposited with the CCDC.	2025-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                84.6220(10)
_cell_angle_beta                 80.1870(10)
_cell_angle_gamma                84.6560(10)
_cell_formula_units_Z            2
_cell_length_a                   13.2589(7)
_cell_length_b                   22.8458(11)
_cell_length_c                   25.8955(13)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.800
_cell_measurement_theta_min      2.334
_cell_volume                     7671.4(7)
_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 0.990
_diffrn_measured_fraction_theta_max 0.882
_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  0.0655
_diffrn_reflns_av_unetI/netI     0.0953
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            60830
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.283
_diffrn_reflns_theta_min         0.800
_exptl_absorpt_coefficient_mu    18.479
_exptl_absorpt_correction_T_max  0.259
_exptl_absorpt_correction_T_min  0.215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.340
_exptl_crystal_description       block
_exptl_crystal_F_000             6936
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.363
_refine_diff_density_min         -2.482
_refine_diff_density_rms         0.403
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2080
_refine_ls_number_reflns         30423
_refine_ls_number_restraints     496
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0612P)^2^+0.4043P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1381
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20949
_reflns_number_total             30423
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01081k2.cif
_cod_data_source_block           bxy-1-2
_cod_depositor_comments
'Adding full bibliography for 7718801--7718802.cif.'
_cod_database_code               7718802
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.215
_shelx_estimated_absorpt_t_max   0.259
_shelx_res_checksum              77956
_shelx_hkl_checksum              6390