Flexible-functionalized Cd-MOFs for photocatalytic CO2 reduction: tuning framework flexibility via ligand design
Luo, Yuqian; Lu, Yongyang; Wu, Ziqiang; Ye, Chunyin; Zhang, ChuanLei; CrystEngComm 28 (2026) 912–918; doi:10.1039/D5CE00937E

data_7251518
_publ_section_title
;
 Flexible-functionalized Cd-MOFs for photocatalytic CO2 reduction: tuning
 framework flexibility via ligand design
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              912
_journal_page_last               918
_journal_paper_doi               10.1039/D5CE00937E
_journal_volume                  28
_journal_year                    2026
_chemical_formula_sum            'C84 H68 Cd3 N2 O16'
_chemical_formula_weight         1698.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-10-21 deposited with the CCDC.	2025-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.9630(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   46.4009(19)
_cell_length_b                   6.3419(2)
_cell_length_c                   22.6130(9)
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.23
_cell_measurement_theta_min      2.47
_cell_volume                     6650.4(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            26008
_diffrn_reflns_point_group_measured_fraction_full 0.801
_diffrn_reflns_point_group_measured_fraction_max 0.792
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.978
_diffrn_source                   MO
_exptl_absorpt_coefficient_mu    1.029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_meas      1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3432
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   0.866
_exptl_transmission_factor_min   0.744
_refine_diff_density_max         1.412
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.16(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     953
_refine_ls_number_reflns         10758
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0307
_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^)+(0.0370P)^2^+8.9842P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0752
_reflns_Friedel_coverage         0.591
_reflns_Friedel_fraction_full    0.606
_reflns_Friedel_fraction_max     0.589
_reflns_number_gt                10408
_reflns_number_total             10758
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00937e2.cif
_cod_data_source_block           zcl20201021_A1-Cd
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7251518
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              81062