Visible-light driven photoreduction of carbon dioxide to syngas with decatungstate-based metal-organic frameworks
Li, Hua; Fu, Yaomei; Wu, Shuangxue; Liu, Li; Wang, Xinlong; Qin, Chao; Su, Zhong-Min; Physical Chemistry Chemical Physics  (2025) –; doi:10.1039/D5CP02729B

data_7250830
_publ_section_title
;
 Visible-light driven photoreduction of carbon dioxide to syngas with
 decatungstate-based metal-organic frameworks
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_paper_doi               10.1039/D5CP02729B
_journal_year                    2025
_chemical_formula_moiety         'C22 H18 Co2 N5 O22 W5'
_chemical_formula_sum            'C22 H18 Co2 N5 O22 W5'
_chemical_formula_weight         1741.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2fcyrj
_audit_creation_date             2021-12-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-03-02 deposited with the CCDC.	2025-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.725(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2920(16)
_cell_length_b                   12.7209(15)
_cell_length_c                   24.794(3)
_cell_measurement_reflns_used    9853
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_cell_volume                     4466.8(9)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      297.16
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1105
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            67961
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.170
_diffrn_reflns_theta_max         25.170
_diffrn_reflns_theta_min         2.236
_exptl_absorpt_coefficient_mu    13.620
_exptl_crystal_density_diffrn    2.590
_exptl_crystal_description       block
_exptl_crystal_F_000             3140
_refine_diff_density_max         2.942
_refine_diff_density_min         -1.291
_refine_diff_density_rms         0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         7963
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0104P)^2^+81.1976P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0910
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5763
_reflns_number_total             7963
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cp02729b2.cif
_cod_data_source_block           111_sq
_cod_database_code               7250830
_shelx_shelxl_version_number     2016/4
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C014(H014), C018(H018), C01B(H01B), C01E(H01E), C01F(H01F), C01G(H01G),
 C01H(H01H), C01J(H01J), C01K(H01K), C01L(H01L), C01O(H01O), C3(H3)
3.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C9(H9A,H9B,H9C)
;
_shelx_res_checksum              60383
_shelx_fab_checksum              1378
_olex2_submission_special_instructions 'No special instructions were received'