Ultrasonication-induced Co-based metal–organic frameworks nanoparticle for red light photocatalytic aerobic oxidation
Ma, Xiong-Feng; Miao, Zhuang; Deng, Xiaodun; Hou, Hongping; Li, Wenke; Liu, Yangyang; Xi, Chengyu; Zhang, Rong; Zhou, Zhihuan; Ai, Chaoqian; Du, Hongliang; Dalton Transactions  (2026) –; doi:10.1039/D5DT01720C

data_7720726
_publ_section_title
;
 Ultrasonication-induced Co-based metal-organic framework nanoparticles
 for red-light photocatalytic aerobic oxidation.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6067
_journal_page_last               6073
_journal_paper_doi               10.1039/d5dt01720c
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C14 H15 Co N O8, 1[C2H6O]'
_chemical_formula_sum            'C16 H21 Co N O9'
_chemical_formula_weight         430.280
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_audit_creation_date             2025-12-12
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2025.11.13 svn.reb371d55 for OlexSys, GUI svn.r7346)
;
_audit_update_record
;
2026-03-13 deposited with the CCDC.	2026-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.150(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.3542(2)
_cell_length_b                   33.0648(11)
_cell_length_c                   10.7480(5)
_cell_measurement_reflns_used    5285
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.9200
_cell_measurement_theta_min      2.6450
_cell_volume                     1891.83(13)
_computing_cell_refinement       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9889
_diffrn_measured_fraction_theta_max 0.9571
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -84.00 -50.94   0.38    1.00    --  -39.95-170.00 -99.00   87
  2  \w    -85.00 -59.92   0.38    1.00    --  -39.95 170.00 -83.00   66
  3  \w    -69.00 -42.78   0.38    1.00    --  -39.95 115.00 133.00   69
  4  \w     66.00  91.08   0.38    1.00    --   39.95-170.00 -99.00   66
  5  \w     57.00  87.78   0.38    1.00    --   39.95-115.00  43.00   81
  6  \w   -128.00 -45.92   0.38    4.00    --  -94.50-170.00 -99.00  216
  7  \w   -100.00 -76.06   0.38    4.00    --  -94.50 170.00 -83.00   63
  8  \w   -128.00-101.78   0.38    4.00    --  -94.50-115.00  43.00   69
  9  \w    -57.00 -31.92   0.38    4.00    --  -94.50 115.00 133.00   66
 10  \w    107.00 142.72   0.38    4.00    --  108.87-170.00 -99.00   94
 11  \w    115.00 139.70   0.38    4.00    --  108.87 115.00 133.00   65
 12  \w     84.00 109.08   0.38    4.00    --  108.87 170.00 -83.00   66
 13  \w     68.00 106.00   0.38    4.00    --  108.87-115.00  43.00  100
 14  \w    -27.00  45.20   0.38    1.00    --  -39.95  19.00   0.00  190
 15  \w   -115.00 -13.92   0.38    1.00    --  -39.95 -57.00-150.00  266
 16  \w    -14.00  12.22   0.38    1.00    --   39.95 -19.00-150.00   69
 17  \w    -86.00 -25.96   0.38    4.00    --  -94.50 125.00 150.00  158
 18  \w    -49.00 -20.88   0.38    4.00    --  -94.50  45.00  90.00   74
 19  \w    -51.00 -14.90   0.38    4.00    --  -94.50  45.00   0.00   95
 20  \w    -51.00 -16.80   0.38    4.00    --  -94.50  45.00 -30.00   90
 21  \w    -51.00 -25.92   0.38    4.00    --  -94.50  45.00-120.00   66
 22  \w     34.00  59.08   0.38    4.00    --  108.87 -61.00 -90.00   66
 23  \w    103.00 129.22   0.38    4.00    --  108.87  45.00  30.00   69
 24  \w     34.00  59.46   0.38    4.00    --  108.87 -61.00  90.00   67
 25  \w    135.00 177.56   0.38    4.00    --  108.87  45.00  30.00  112
 26  \w     36.00  61.46   0.38    4.00    --  108.87 -61.00-180.00   67
 27  \w     55.00 100.22   0.38    4.00    --  108.87 -94.00  30.00  119
 28  \w     51.00 103.06   0.38    4.00    --  108.87 -77.00  30.00  137
 29  \w    143.00 169.22   0.38    4.00    --  108.87 125.00 -30.00   69
 30  \w     99.00 124.08   0.38    4.00    --  108.87 125.00 -30.00   66
 31  \w     95.00 171.00   0.38    4.00    --  108.87  45.00-120.00  200
 32  \w     35.00  62.36   0.38    4.00    --  108.87 -61.00-120.00   72
 33  \w     41.00  68.36   0.38    4.00    --  108.87 -61.00  60.00   72
 34  \w     38.00  64.22   0.38    4.00    --  108.87 -61.00  30.00   69
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.9889
_diffrn_reflns_Laue_measured_fraction_max 0.9571
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12239
_diffrn_reflns_point_group_measured_fraction_full 0.9889
_diffrn_reflns_point_group_measured_fraction_max 0.9571
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         74.07
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    7.567
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.49a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_description       needle
_exptl_crystal_F_000             886.635
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.9750
_refine_diff_density_min         -0.6309
_refine_diff_density_rms         0.1193
_refine_ls_d_res_high            0.8017
_refine_ls_d_res_low             16.5324
_refine_ls_goodness_of_fit_ref   1.0245
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    26
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3685
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0245
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0766
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1541P)^2^+1.2455P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2132
_refine_ls_wR_factor_ref         0.2243
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              6
_reflns_limit_h_min              -6
_reflns_limit_k_max              40
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                3020
_reflns_number_total             3685
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5dt01720c2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7720726.cif.'
_cod_original_formula_sum        'C16 H21 Co1 N1 O9'
_cod_database_code               7720726
_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. Others
 Fixed Uiso: O15(0.05) C16(0.05) C17(0.05) C18(0.05) C19(0.05) C20(0.05)
 O21(0.05) C22(0.05)
3.a Rotating group:
 O5(H5a,H5b), O6(H6a,H6b), O7(H7a,H7b), O8(H8a,H8b)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 108 electrons were 
found in a volume of 536\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 1 EtOH per Formula Unit 
which account for 104 electrons per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;