Cobalt-based metal-organic framework derived Co/CoO@C under moderate temperature for improving the performance of photocatalytic degradation of organic pollutants
Sun, Yi-Lian; Wan, Jia-Qi; He, Ying; Lv, Bin; Zhou, Shi-Yu; Li, Si-Tong; Liu, Yu; Li, Wenze; Luan, Jian; Zhang, Xiao-Sa; New Journal of Chemistry  (2026) –; doi:10.1039/D5NJ03932K

data_7064338
_publ_section_title
;
 Cobalt-based metal--organic framework derived Co/CoO@C under moderate
 temperature for improving the performance of photocatalytic degradation
 of organic pollutants
;
_journal_issue                   15
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6280
_journal_page_last               6288
_journal_paper_doi               10.1039/D5NJ03932K
_journal_volume                  50
_journal_year                    2026
_chemical_formula_moiety         'C39 H29 Co N6 O8, 3(H2 O)'
_chemical_formula_sum            'C39 H35 Co N6 O11'
_chemical_formula_weight         822.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc2p9405
_audit_creation_date             2026-03-11
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2026-03-11 deposited with the CCDC.	2026-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.321(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4220(18)
_cell_length_b                   13.846(2)
_cell_length_c                   23.515(4)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.216
_cell_measurement_theta_min      2.276
_cell_volume                     3708.3(10)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            56250
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.343
_diffrn_reflns_theta_min         2.276
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0730 before and 0.0583 after correction.
The Ratio of minimum to maximum transmission is 0.8746.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         9226
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0460
_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^)+(0.0592P)^2^+2.3863P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1303
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6349
_reflns_number_total             9226
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj03932k2.cif
_cod_data_source_block           Co_MOF
_cod_depositor_comments          'Adding full bibliography for 7064338.cif.'
_cod_original_cell_volume        3708.2(10)
_cod_database_code               7064338
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H1WA,H1WB} of O1W, {H2WA,H2WB} of O2W, All N(H) groups
 At 1.5 times of:
  {H3WA,H3WB} of O3W, {H8A,H8B} of O8, {H4WA,H4WB} of O4W, {H4WG,H4WH} of
  O4WC, {H4WC,H4WD} of O4WA, {H2WC,H2WD} of O2W', {H4WE,H4WF} of O4WB
2. Uiso/Uaniso restraints and constraints
O4WA \\sim O4W \\sim O8 \\sim O4WC \\sim O4WB: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O4WB) \\sim Ueq, Uanis(O4WC) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(O4W)
\\sim Ueq, Uanis(O4WA) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
3. Others
 1*[Sof(O4WB)+Sof(H4WE)+Sof(H4WF)]+1*[Sof(O4W)+Sof(H4WA)+Sof(H4WB)]+1*
 [Sof(O4WA)+Sof(H4WC)+Sof(H4WD)]+1*[Sof(O4WC)+Sof(H4WG)+Sof(H4WH)]+1*[Sof(O8)+
 Sof(H8A)+Sof(H8B)]=1 with esd of 0
 Sof(O2W')=Sof(H2WC)=Sof(H2WD)=1-FVAR(1)
 Sof(O2W)=Sof(H2WA)=Sof(H2WB)=FVAR(1)
 Sof(O4WB)=Sof(H4WE)=Sof(H4WF)=FVAR(2)
 Sof(O4W)=Sof(H4WA)=Sof(H4WB)=FVAR(3)
 Sof(O4WA)=Sof(H4WC)=Sof(H4WD)=FVAR(4)
 Sof(O4WC)=Sof(H4WG)=Sof(H4WH)=FVAR(5)
 Sof(O8)=Sof(H8A)=Sof(H8B)=FVAR(6)
4.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O2W'(H2WC,H2WD), O4W(H4WA,H4WB), O4WA(H4WC,
 H4WD), O4WB(H4WE,H4WF), O4WC(H4WG,H4WH), O8(H8A,H8B)
4.b Free rotating group:
 O3W(H3WA,H3WB)
4.c Aromatic/amide H refined with riding coordinates:
 N3(H3), N4(H4), N6(H6), C1(H1), C2(H2), C3(H3A), C5(H5), C8(H8), C9(H9),
 C11(H11), C12(H12), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20),
  C21(H21), C23(H23), C26(H26), C27(H27), C30(H30), C31(H31), C35(H35),
 C36(H36), C37(H37), C38(H38)
;
_shelx_res_checksum              17254
_olex2_submission_special_instructions 'No special instructions were received'