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_7250558
_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 Fe N4 O4, 2(H2 O)'
_chemical_formula_sum            'C36 H32 Fe Mo4 N4 O19'
_chemical_formula_weight         1264.26
_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   mixed
_atom_sites_solution_primary     iterative
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;
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                62.9040(10)
_cell_angle_beta                 67.2300(10)
_cell_angle_gamma                69.8270(10)
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_cell_length_b                   14.0351(9)
_cell_length_c                   14.9858(10)
_cell_measurement_reflns_used    5261
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.68
_cell_volume                     2139.9(2)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_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  0.0185
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15845
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.382
_diffrn_reflns_theta_min         1.588
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.553
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_description       block
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         10603
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0312
_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^)+(0.0325P)^2^+0.3564P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0730
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8226
_reflns_number_total             10603
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00354g2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7250556--7250558.cif.'
_cod_database_code               7250558
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1.a Free rotating group:
 O17(H17A,H17B), O9(H9A,H9B)
1.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C27(H27A,H27B)
1.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C8(H8), C16(H16), C24(H24), C28(H28), C30(H30), C32(H32), C34(H34),
 C36(H36), C9(H9), C19(H19), C11(H11), C23(H23), C3(H3), C25(H25), C13(H13),
 C7(H7), C29(H29), C15(H15), C31(H31), C2(H2), C33(H33), C17(H17), C35(H35)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              34451
_shelx_fab_checksum              16942
_olex2_submission_special_instructions 'No special instructions were received'