Modulating central metals in 2D POMOFs for enhanced photocatalytic reduction of Cr(vi), oxidation of CEES and decolorization of MB
Zhang, Guang-yang; Sun, Ying; Zhang, Zhong; Wang, Xiu-li; CrystEngComm 27 (2025) 4547–4554; doi:10.1039/D5CE00354G

data_7250556
_publ_section_title
;
 Modulating central metals in 2D POMOFs for enhanced photocatalytic
 reduction of Cr(vi), oxidation of CEES and decolorization of MB
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              4547
_journal_page_last               4554
_journal_paper_doi               10.1039/D5CE00354G
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'Mo4 O13, C36 H28 Cu N4 O4, 4[H2O]'
_chemical_formula_sum            'C36 H36 Cu Mo4 N4 O21'
_chemical_formula_weight         1307.99
_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
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc2mp0mz
_audit_creation_date             2025-05-16
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-05-17 deposited with the CCDC.	2025-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                115.58(2)
_cell_angle_beta                 109.27(2)
_cell_angle_gamma                97.28(2)
_cell_formula_units_Z            2
_cell_length_a                   12.293(13)
_cell_length_b                   14.761(16)
_cell_length_c                   14.809(16)
_cell_measurement_reflns_used    904
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      19.07
_cell_measurement_theta_min      2.63
_cell_volume                     2171(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1176
_diffrn_reflns_av_unetI/netI     0.2444
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12233
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.612
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.693
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.001
_exptl_crystal_description       block
_exptl_crystal_F_000             1290
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.251
_refine_diff_density_min         -1.103
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         7630
_refine_ls_number_restraints     106
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.1937
_refine_ls_R_factor_gt           0.0793
_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^)+(0.0035P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1558
_refine_ls_wR_factor_ref         0.1769
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3205
_reflns_number_total             7630
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00354g2.cif
_cod_data_source_block           1_sq
_cod_depositor_comments
'Adding full bibliography for 7250556--7250558.cif.'
_cod_database_code               7250556
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.728
_shelx_estimated_absorpt_t_min   0.687
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C7-C13 = C8-C34 = C12-C19 = C10-C18
 1.51 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(N4)
\\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C21) \\sim Ueq,
Uanis(C20) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C27)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O3) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C3) \\sim
Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq: with sigma of 0.001 and sigma
for terminal atoms of 0.002
4.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C7(H7A,H7B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C14(H14), C16(H16), C20(H20), C24(H24), C26(H26), C28(H28),
 C30(H30), C32(H32), C9(H9), C5(H5), C21(H21), C11(H11), C23(H23), C3(H3),
 C25(H25), C27(H27), C29(H29), C15(H15), C31(H31), C33(H33), C17(H17), C35(H35)
;
_shelx_res_checksum              87839
_shelx_fab_checksum              56028
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'