Accelerating interfacial charge transfer and photocatalytic activity of a Z-scheme Zn-MOF/GO heterojunction towards the removal of Cr(vi) and methylene blue
Chen, Qiang; Zhao, Chenzhu; Li, Xusheng; Liu, Hua; Chen, Jiao; Li, Quanquan; Liu, Ping; Wang, Yaoyu; CrystEngComm 26 (2024) 3054–3061; doi:10.1039/D4CE00324A

data_7248585
_publ_section_title
;
 Accelerating interfacial charge transfer and photocatalytic activity of a
 Z-scheme Zn-MOF/GO heterojunction towards the removal of Cr(vi) and
 methylene blue
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              3054
_journal_page_last               3061
_journal_paper_doi               10.1039/D4CE00324A
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C48 H28 N8 O18 Zn3, 3(H2 O)'
_chemical_formula_sum            'C48 H34 N8 O21 Zn3'
_chemical_formula_weight         1254.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-03-20
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-03-08 deposited with the CCDC.	2024-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.535(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3702(8)
_cell_length_b                   13.3514(8)
_cell_length_c                   24.3154(14)
_cell_measurement_reflns_used    9371
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      54.772
_cell_measurement_theta_min      3.938
_cell_volume                     4650.6(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            31249
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.898
_diffrn_reflns_theta_min         3.172
_diffrn_source_current           2.86
_diffrn_source_power             0.1997996
_diffrn_source_voltage           69.86
_exptl_absorpt_coefficient_mu    1.743
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.6110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1671 before and 0.0594 after correction.
The Ratio of minimum to maximum transmission is 0.8138.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_description       block
_exptl_crystal_F_000             2544
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         4398
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0323P)^2^+13.2386P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0788
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3965
_reflns_number_total             4398
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00324a2.cif
_cod_data_source_block           20230318el_0m
_cod_depositor_comments          'Adding full bibliography for 7248585.cif.'
_cod_database_code               7248585
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H9A-O4_$1
 2.1 with sigma of 0.02
3. Others
 Fixed Sof: H9A(0.5) H9B(0.5)
4.a Free rotating group:
 O5(H5A,H5B), O9(H9A,H9B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C9(H9), C11(H11), C12(H12), C13(H13), C14(H14),
 C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C23(H23)
;
_shelx_res_checksum              26582
_olex2_submission_special_instructions 'No special instructions were received'