Co-based MOF as an efficient catalyst by peroxymonosulfate activation for degradation of tetracycline: synthesis and performance
Zhang, Shu-Ran; Qin, Shao-Dan; Xu, Guang-Juan; Xie, Wei; Xu, Na; Jiang, Nan; Xu, Yan-Hong; Hu, Xiao-Li; Su, Zhong-Min; CrystEngComm 26 (2024) 3744–3753; doi:10.1039/D4CE00350K

data_7248762
_publ_section_title
;
 Co-based MOF as an efficient catalyst by peroxymonosulfate activation for
 degradation of tetracycline: synthesis and performance
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              3744
_journal_page_last               3753
_journal_paper_doi               10.1039/D4CE00350K
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C68 H44 Co3 N4 O14'
_chemical_formula_sum            'C68 H Co3 N4 O14'
_chemical_formula_weight         1274.52
_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
_audit_creation_date             2023-06-18
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-06-18 deposited with the CCDC.	2024-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                80.136(3)
_cell_angle_beta                 81.546(4)
_cell_angle_gamma                83.025(4)
_cell_formula_units_Z            1
_cell_length_a                   12.174(3)
_cell_length_b                   12.458(3)
_cell_length_c                   13.317(3)
_cell_measurement_reflns_used    1479
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.43
_cell_measurement_theta_min      2.45
_cell_volume                     1958.6(8)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.1164
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11626
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.797
_diffrn_reflns_theta_min         1.667
_exptl_absorpt_coefficient_mu    0.681
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_description       block
_exptl_crystal_F_000             630
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         7475
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.908
_refine_ls_R_factor_all          0.1131
_refine_ls_R_factor_gt           0.0557
_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^)+(0.0694P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1536
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4077
_reflns_number_total             7475
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00350k2.cif
_cod_data_source_block           1_sq_sq
_cod_depositor_comments          'Adding full bibliography for 7248762.cif.'
_cod_database_code               7248762
_shelx_shelxl_version_number     2017/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C017(H01A,H01B)
2.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00N(H00N),
 C00O(H00O), C00Q(H00Q), C00T(H00T), C00W(H00W), C00X(H00X), C00Y(H00Y),
 C00Z(H00Z), C011(H011), C012(H012), C013(H013), C014(H014), C016(H016),
 C018(H018), C019(H019)
;
_shelx_res_checksum              94156
_shelx_hkl_checksum              39867
_shelx_fab_checksum              1966
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'