Photocatalytic activation of peroxodisulfate using iron-containing MOFs synthesized by single-crystal-to-single-crystal transformation for ofloxacin degradation
Zhang, Hao; Chen, Feng-Yu; Liu, Zhi-Yong; Luo, Yu-Hui; Zhou, Zi-Lin; Jia, Xue-Meng; Wang, Xin; Yang, Yun-Qiong; New Journal of Chemistry 47 (2023) 21081–21090; doi:10.1039/D3NJ03470D

data_7062854
_publ_section_title
;
 Photocatalytic activation of peroxodisulfate using iron-containing MOFs
 synthesized by single-crystal-to-single-crystal transformation for
 ofloxacin degradation
;
_journal_issue                   45
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              21081
_journal_page_last               21090
_journal_paper_doi               10.1039/D3NJ03470D
_journal_volume                  47
_journal_year                    2023
_chemical_formula_sum            'C84 H60 In6 N6 O38'
_chemical_formula_weight         2450.30
_chemical_properties_physical    Heat-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-01-19 deposited with the CCDC.	2023-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.248(4)
_cell_length_b                   16.2834(18)
_cell_length_c                   42.122(5)
_cell_measurement_reflns_used    5459
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.383
_cell_measurement_theta_min      2.303
_cell_volume                     21433(4)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  w/scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1323
_diffrn_reflns_av_unetI/netI     0.0945
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            71221
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        17.520
_diffrn_reflns_theta_max         17.520
_diffrn_reflns_theta_min         1.710
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABA
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    0.759
_exptl_crystal_description       Block
_exptl_crystal_F_000             4816
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DMF:MeCN=2:1'
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.41
_refine_diff_density_max         2.711
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1064
_refine_ls_number_reflns         13596
_refine_ls_number_restraints     3141
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0812P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1458
_reflns_Friedel_coverage         0.958
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                10445
_reflns_number_total             13596
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj03470d2.cif
_cod_data_source_block           zh53r19_0m_sq
_cod_depositor_comments
'Adding full bibliography for 7062854--7062855.cif.'
_cod_database_code               7062854
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              40750
_shelx_fab_checksum              45034