Construction of robust Cu-MOFs from bifunctional pyridine-hydroxamate linkers for photocatalytic CO<sub>2</sub> reduction.
Xiong, Li; Tang, Wenlei; Xiong, Chaozhi; Du, Jiajun; Zhang, Zhiyuan; Qiu, Yuqing; Shao, Zhen-Wu; Zhou, Xuemei; Liu, Chong; Chemical communications (Cambridge, England) 61 (2025) 4030–4033; doi:10.1039/d4cc06778a

data_7134255
_publ_section_title
;
 Construction of robust Cu-MOFs from bifunctional pyridine-hydroxamate
 linkers for photocatalytic CO<sub>2</sub> reduction.
;
_journal_issue                   20
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4030
_journal_page_last               4033
_journal_paper_doi               10.1039/d4cc06778a
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C24 H16 Cu5 N8 O8'
_chemical_formula_sum            'C24 H16 Cu5 N8 O8'
_chemical_formula_weight         862.15
_chemical_name_systematic        SUM-23B
_space_group_crystal_system      tetragonal
_space_group_IT_number           120
_space_group_name_Hall           'I -4 -2c'
_space_group_name_H-M_alt        'I -4 c 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-12-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-01-25 deposited with the CCDC.	2025-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.9056(8)
_cell_length_b                   23.9056(8)
_cell_length_c                   14.4066(10)
_cell_measurement_reflns_used    4064
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      52.230
_cell_measurement_theta_min      3.216
_cell_volume                     8233.1(7)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'APEX4 V2022.1-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.1208
_diffrn_reflns_av_unetI/netI     0.1140
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16571
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.898
_diffrn_reflns_theta_min         2.274
_diffrn_source_current           2.23
_diffrn_source_power             0.1554533
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.002
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.5353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1313 before and 0.0932 after correction.
The Ratio of minimum to maximum transmission is 0.7120.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_description       block
_exptl_crystal_F_000             3400
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.22(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         3653
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.1483
_refine_ls_R_factor_gt           0.0803
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1469P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2011
_refine_ls_wR_factor_ref         0.2425
_reflns_Friedel_coverage         0.817
_reflns_Friedel_fraction_full    0.948
_reflns_Friedel_fraction_max     0.949
_reflns_number_gt                1891
_reflns_number_total             3653
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc06778a2.cif
_cod_data_source_block           SUM-23B
_cod_depositor_comments
'Adding full bibliography for 7134253--7134255.cif.'
_cod_original_cell_volume        8233.1(8)
_cod_database_code               7134255
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.335
_shelx_estimated_absorpt_t_min   0.263
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.78(2)
 0.22(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C3(H3), C4(H4), C6(H6), C10(H10), C5(H5), C11(H11), C9(H9)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 1302 electrons were 
found in a volume of 3806\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 16.3[H2O] per Formula Unit 
which account for 1303 electrons per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              92258
_shelx_hkl_checksum              9945
_shelx_fab_checksum              69300
_olex2_submission_special_instructions 'No special instructions were received'