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_7718801
_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            'C66 H139 Co6 N42 O116.5 P2 V2 W22'
_chemical_formula_weight         7947.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 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                90
_cell_angle_beta                 104.146(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.6935(4)
_cell_length_b                   36.7469(8)
_cell_length_c                   17.4310(4)
_cell_measurement_reflns_used    34709
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.4450
_cell_measurement_theta_min      2.0600
_cell_volume                     8505.2(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      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0868
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            85896
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.032
_exptl_absorpt_coefficient_mu    15.612
_exptl_absorpt_correction_T_max  0.256
_exptl_absorpt_correction_T_min  0.203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.103
_exptl_crystal_description       shuttle
_exptl_crystal_F_000             7254
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_refine_diff_density_max         2.935
_refine_diff_density_min         -3.193
_refine_diff_density_rms         0.378
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1233
_refine_ls_number_reflns         16098
_refine_ls_number_restraints     244
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0821
_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^)+(0.0522P)^2^+656.2047P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1788
_refine_ls_wR_factor_ref         0.1856
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13154
_reflns_number_total             16098
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01081k2.cif
_cod_data_source_block           bxy1-1
_cod_depositor_comments
'Adding full bibliography for 7718801--7718802.cif.'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'C66 H139 Co6 N42 O116.50 P2 V2 W22'
_cod_database_code               7718801
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.203
_shelx_estimated_absorpt_t_max   0.256
_shelx_res_checksum              16399
_shelx_hkl_checksum              37479