Blue-light-driven aerobic oxidation <i>via</i> a superoxide radical-generating zinc(II)-organic framework photocatalyst.
Zhu, Jing; Zhang, Yumeng; Zhang, Juanle; Liu, Changchun; Ma, Xiaoxing; Ma, Junan; Dalton transactions (Cambridge, England : 2003) 55 (2026) 4917–4923; doi:10.1039/d5dt02529j

data_7720606
_publ_section_title
;
 Blue-light-driven aerobic oxidation <i>via</i> a superoxide
 radical-generating zinc(II)-organic framework photocatalyst.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4917
_journal_page_last               4923
_journal_paper_doi               10.1039/d5dt02529j
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C62 H48 N2 O10 Zn'
_chemical_formula_sum            'C62 H48 N2 O10 Zn'
_chemical_formula_weight         1046.39
_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             2025-10-18
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2025-10-21 deposited with the CCDC.	2026-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                72.811(2)
_cell_angle_beta                 77.128(2)
_cell_angle_gamma                86.718(2)
_cell_formula_units_Z            1
_cell_length_a                   9.0458(3)
_cell_length_b                   11.4454(3)
_cell_length_c                   12.9865(4)
_cell_measurement_reflns_used    7232
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.8900
_cell_measurement_theta_min      4.0280
_cell_volume                     1252.14(7)
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.952
_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    -42.00 -16.00   0.50    0.10    --  -39.95  42.00  84.00   52
  2  \w   -114.00 -86.00   0.50    0.10    --  -39.95 -42.00 -67.00   56
  3  \w    -64.00 -10.00   0.50    0.10    --  -39.95 -42.00 -67.00  108
  4  \w    -47.00 -14.00   0.50    0.40    --  -94.50  42.00  84.00   66
  5  \w    -97.00 -71.00   0.50    0.40    --  -94.50 -42.00 -67.00   52
  6  \w   -126.00 -99.00   0.50    0.40    --  -94.50 -42.00 -67.00   54
  7  \w   -169.00-140.00   0.50    0.40    --  -94.50 -42.00 -67.00   58
  8  \w    -40.00  41.00   0.50    0.10    --  -39.95  37.00 -30.00  162
  9  \w     -9.00  39.00   0.50    0.10    --  -39.95  42.00  84.00   96
 10  \w     62.00 126.00   0.50    0.10    --   39.95-178.00-150.00  128
 11  \w     14.00  39.00   0.50    0.10    --   39.95  42.00  84.00   50
 12  \w    -43.00  27.00   0.50    0.10    --   39.95 -19.00 150.00  140
 13  \w     70.00 114.00   0.50    0.10    --   39.95  42.00  84.00   88
 14  \w     63.00 102.00   0.50    0.10    --   39.95 178.00 -30.00   78
 15  \w    -27.00  15.00   0.50    0.10    --   39.95 -42.00 -67.00   84
 16  \w    -83.00 -52.00   0.50    0.40    --  -94.50 125.00  30.00   62
 17  \w    -51.00 -15.00   0.50    0.40    --  -94.50  45.00 -60.00   72
 18  \w    -50.00 -15.00   0.50    0.40    --  -94.50  45.00-180.00   70
 19  \w    -48.00 -21.00   0.50    0.40    --  -94.50  45.00-150.00   54
 20  \w    -51.00 -15.00   0.50    0.40    --  -94.50  45.00-120.00   72
 21  \w   -101.00 -69.00   0.50    0.40    --  -94.50 -61.00   0.00   64
 22  \w   -169.00-107.00   0.50    0.40    --  -94.50 -61.00   0.00  124
 23  \w    -62.00 -36.00   0.50    0.40    --  -94.50  61.00 -60.00   52
 24  \w   -112.00 -73.00   0.50    0.40    --  -94.50-125.00-120.00   78
 25  \w    -50.00 -15.00   0.50    0.40    --  -94.50  45.00 120.00   70
 26  \w   -156.00-129.00   0.50    0.40    --  -94.50-125.00-120.00   54
 27  \w   -169.00 -94.00   0.50    0.40    --  -94.50 -94.00-180.00  150
 28  \w    -60.00 -19.00   0.50    0.40    --  -94.50  77.00-120.00   82
 29  \w     29.00 105.00   0.50    0.40    --  108.87 -94.00 -90.00  152
 30  \w     43.00 121.00   0.50    0.40    --  108.87-139.00  18.24  156
 31  \w    137.00 178.00   0.50    0.40    --  108.87  30.00-180.00   82
 32  \w     72.00 105.00   0.50    0.40    --  108.87  30.00-180.00   66
 33  \w     29.00 105.00   0.50    0.40    --  108.87 -94.00  60.00  152
 34  \w    118.00 147.00   0.50    0.40    --  108.87  42.00  84.00   58
 35  \w     43.00 111.00   0.50    0.40    --  108.87-125.00-120.00  136
 36  \w     85.00 117.00   0.50    0.40    --  108.87-132.00 -76.19   64
 37  \w     67.00  93.00   0.50    0.40    --  108.87-125.00 -90.00   52
 38  \w     73.00 107.00   0.50    0.40    --  108.87-102.00 -16.16   68
 39  \w     65.00  99.00   0.50    0.40    --  108.87 -94.00 120.00   68
 40  \w     29.00  59.00   0.50    0.40    --  108.87 -94.00 120.00   60
 41  \w    115.00 176.00   0.50    0.40    --  108.87  30.00 -90.00  122
 42  \w     72.00  98.00   0.50    0.40    --  108.87  30.00 -90.00   52
 43  \w     39.00 105.00   0.50    0.40    --  108.87 -77.00 120.00  132
 44  \w     65.00  97.00   0.50    0.40    --  108.87 -94.00  30.00   64
 45  \w     74.00 100.00   0.50    0.40    --  108.87-125.00 -60.00   52
 46  \w     77.00 177.00   0.50    0.40    --  108.87  30.00  30.00  200
 47  \w     88.00 113.00   0.50    0.40    --  108.87  42.00  84.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0803789000
_diffrn_orient_matrix_UB_12      0.0844852000
_diffrn_orient_matrix_UB_13      0.0676816000
_diffrn_orient_matrix_UB_21      0.1549362000
_diffrn_orient_matrix_UB_22      0.0402397000
_diffrn_orient_matrix_UB_23      0.0093101000
_diffrn_orient_matrix_UB_31      0.0074351000
_diffrn_orient_matrix_UB_32      0.1053373000
_diffrn_orient_matrix_UB_33      -0.1072616000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13810
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.714
_diffrn_reflns_theta_min         3.649
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.220
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29894
_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_density_diffrn    1.388
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_refine_diff_density_max         0.424
_refine_diff_density_min         -1.143
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         4823
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0752
_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^)+(0.1131P)^2^+2.3369P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2154
_refine_ls_wR_factor_ref         0.2253
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4067
_reflns_number_total             4823
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02529j2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7720606.cif.'
_cod_database_code               7720606
_shelxl_version_number           2014-1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00H(H00H), C00L(H00L), C00M(H00M), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V),
 C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010)
2.b Tetrahedral OH refined with riding coordinates:
 O006(H006)
2.c Idealised Me refined as rotating group:
 C011(H01A,H01B,H01C), C012(H01D,H01E,H01F)
;
_shelx_res_checksum              66440
_shelx_hkl_checksum              56428
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 4.400
_oxdiff_exptl_absorpt_empirical_full_min 0.531