Cobalt MOF-derived Co/CoO/C composites for efficient peroxymonosulfate activation and oxytetracycline degradation.
She, Jia-Hong; Sun, Mi-Zhen; Zhang, Shu-Ran; Xu, Guang-Juan; Xu, Yan-Hong; Xie, Wei; Hu, Xiao-Li; Su, Zhong-Min; Dalton transactions (Cambridge, England : 2003) 55 (2026) 1891–1900; doi:10.1039/d5dt02313k

data_7720441
_publ_section_title
;
 Cobalt MOF-derived Co/CoO/C composites for efficient peroxymonosulfate
 activation and oxytetracycline degradation.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1891
_journal_page_last               1900
_journal_paper_doi               10.1039/d5dt02313k
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C52 H40 Co2 N8 O8'
_chemical_formula_sum            'C52 H40 Co2 N8 O8'
_chemical_formula_weight         1022.78
_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_creation_date             2024-05-20
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2024-12-25 deposited with the CCDC.	2025-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                96.406(2)
_cell_angle_beta                 93.983(3)
_cell_angle_gamma                101.347(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5121(6)
_cell_length_b                   11.5698(5)
_cell_length_c                   19.0923(10)
_cell_measurement_reflns_used    8745
_cell_measurement_temperature    294.96
_cell_measurement_theta_max      24.67
_cell_measurement_theta_min      2.35
_cell_volume                     2252.5(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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      294.96
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34323
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.075
_diffrn_reflns_theta_max         25.075
_diffrn_reflns_theta_min         2.608
_diffrn_source_current           0.9
_diffrn_source_power             0.0405
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_F_000             1052
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         7910
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0516
_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^)+(0.0514P)^2^+3.2308P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1295
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5725
_reflns_number_total             7910
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02313k2.cif
_cod_data_source_block           2
_cod_database_code               7720441
_shelx_shelxl_version_number     2018/3
_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:
 C53(H53A,H53B), C44(H44A,H44B), C29(H29A,H29B), C37(H37A,H37B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C9(H9), C42(H42), C40(H40), C15(H15), C30(H30), C41(H41),
 C23(H23), C16(H16), C11(H11), C10(H10), C12(H12), C54(H54), C20(H20), C22(H22),
  C26(H26), C21(H21), C47(H47), C52(H52), C51(H51), C43(H43), C36(H36),
 C27(H27), C32(H32), C33(H33), C46(H46), C35(H35), C50(H50), C49(H49), C39(H39),
  C38(H38)
;
_shelx_res_checksum              81909
_olex2_submission_special_instructions 'No special instructions were received'