Hydrogen bonded organic framework pores differentially loading triazole for photocatalytic uranium reduction.
Wu, Qiong; Wang, Ying-Ao; Wang, Xun; Jiang, Qiao-Qiao; Li, Ya-Jie; Liang, Ru-Ping; Qiu, Jian-Ding; Chemical communications (Cambridge, England) 61 (2025) 1649–1652; doi:10.1039/d4cc05924g

data_7134057
_publ_section_title
;
 Hydrogen bonded organic framework pores differentially loading triazole
 for photocatalytic uranium reduction.
;
_journal_issue                   8
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1649
_journal_page_last               1652
_journal_paper_doi               10.1039/d4cc05924g
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C24 H18 N10'
_chemical_formula_sum            'C24 H18 N10'
_chemical_formula_weight         446.48
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-07-17
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-06-10 deposited with the CCDC.	2024-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.1582(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.42054(13)
_cell_length_b                   20.9619(2)
_cell_length_c                   15.44455(16)
_cell_measurement_reflns_used    28246
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.5940
_cell_measurement_theta_min      3.5280
_cell_volume                     2710.39(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_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 0.977
_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     26.00  59.00   0.50    0.13    --   48.70  77.00   0.00   66
  2  \w     26.00  61.00   0.50    0.13    --   48.70  77.00  60.00   70
  3  \w     29.00  60.00   0.50    0.13    --   48.70  71.00 -47.90   62
  4  \w     34.00  62.00   0.50    0.13    --   48.70  57.00 -60.00   56
  5  \w     34.00  71.00   0.50    0.13    --   48.70  57.00-120.00   74
  6  \w     35.00  88.00   0.50    0.13    --   48.70  57.00-180.00  106
  7  \w     37.00  62.00   0.50    0.13    --   48.70  37.00-150.00   50
  8  \w     26.00  52.00   0.50    0.13    --   48.70  77.00-150.00   52
  9  \w     37.00 122.00   0.50    0.13    --   48.70  19.00-150.00  170
 10  \w     38.00 121.00   0.50    0.13    --   48.70  37.00 -90.00  166
 11  \w     36.00  93.00   0.50    0.13    --   48.70  37.00  30.00  114
 12  \w     45.00 122.00   0.50    0.13    --   48.70  37.00  90.00  154
 13  \w    102.00 127.00   0.50    0.50    --  103.25 130.00 -81.00   50
 14  \w    148.00 176.00   0.50    0.50    --  103.25  77.00  30.00   56
 15  \w     71.00  96.00   0.50    0.13    --   48.70 139.00  93.00   50
 16  \w    107.00 133.00   0.50    0.50    --  103.25 139.00  93.00   52
 17  \w     81.00 107.00   0.50    0.50    --  103.25  77.00  30.00   52
 18  \w     88.00 121.00   0.50    0.50    --  103.25  59.00  70.55   66
 19  \w     39.00 107.00   0.50    0.50    --  103.25 -77.00 -60.00  136
 20  \w     31.00 109.00   0.50    0.50    --  103.25 -77.00-180.00  156
 21  \w     31.00 107.00   0.50    0.50    --  103.25 -77.00   0.00  152
 22  \w     37.00 109.00   0.50    0.50    --  103.25 -77.00  60.00  144
 23  \w     31.00 108.00   0.50    0.50    --  103.25 -77.00 120.00  154
 24  \w     44.00  70.00   0.50    0.13    --   48.70-139.00  32.00   52
 25  \w     74.00 120.00   0.50    0.50    --  103.25-139.00  32.00   92
 26  \w     67.00 116.00   0.50    0.50    --  103.25-130.00-153.00   98
 27  \w     22.00  99.00   0.50    0.13    --   48.70-130.00-153.00  154
 28  \w    -75.00 -26.00   0.50    0.13    --  -48.70 -77.00  90.00   98
 29  \w    -63.00 -27.00   0.50    0.13    --  -48.70 -77.00 120.00   72
 30  \w    -89.00 -26.00   0.50    0.13    --  -48.70 -77.00  60.00  126
 31  \w    -69.00 -26.00   0.50    0.13    --  -48.70 -77.00   0.00   86
 32  \w    -72.00 -26.00   0.50    0.13    --  -48.70 -77.00 -60.00   92
 33  \w    -62.00 -26.00   0.50    0.13    --  -48.70 -77.00 150.00   72
 34  \w    -86.00 -26.00   0.50    0.13    --  -48.70 -77.00 -90.00  120
 35  \w    -76.00 -26.00   0.50    0.13    --  -48.70 -77.00-120.00  100
 36  \w    -62.00 -26.00   0.50    0.13    --  -48.70 -77.00-180.00   72
 37  \w   -169.00 -77.00   0.50    0.50    -- -101.00 -80.00 -74.05  184
 38  \w   -103.00 -77.00   0.50    0.50    -- -101.00 -80.00-171.30   52
 39  \w   -111.00 -77.00   0.50    0.50    -- -101.00 -80.00-149.19   68
 40  \w   -106.00 -78.00   0.50    0.50    -- -101.00 -77.00-180.00   56
 41  \w   -172.00-147.00   0.50    0.50    -- -101.00 -78.00  85.96   50
 42  \w   -172.00 -78.00   0.50    0.50    -- -101.00 -78.00 164.46  188
 43  \w   -104.00 -78.00   0.50    0.50    -- -101.00 -77.00 170.38   52
 44  \w   -106.00 -78.00   0.50    0.50    -- -101.00 -77.00 104.13   56
 45  \w   -107.00 -78.00   0.50    0.50    -- -101.00 -78.00  85.96   58
 46  \w   -173.00-120.00   0.50    0.50    -- -101.00 -77.00 104.13  106
 47  \w   -105.00 -78.00   0.50    0.50    -- -101.00 -77.00   0.00   54
 48  \w   -117.00 -78.00   0.50    0.50    -- -101.00 -77.00 -30.00   78
 49  \w   -106.00 -78.00   0.50    0.50    -- -101.00 -77.00-120.00   56
 50  \w   -168.00-119.00   0.50    0.50    -- -101.00 -77.00 -90.00   98
 51  \w   -156.00-116.00   0.50    0.50    -- -101.00 -77.00-120.00   80
 52  \w   -104.00 -78.00   0.50    0.50    -- -101.00 -77.00 -90.00   52
 53  \w   -106.00 -78.00   0.50    0.50    -- -101.00 -77.00  22.26   56
 54  \w   -104.00 -78.00   0.50    0.50    -- -101.00 -77.00 -60.00   52
 55  \w   -105.00 -78.00   0.50    0.50    -- -101.00 -77.00  60.00   54
 56  \w   -104.00 -78.00   0.50    0.50    -- -101.00 -77.00 120.00   52
 57  \w   -171.00 -78.00   0.50    0.50    -- -101.00 -77.00 150.00  186
 58  \w   -172.00-144.00   0.50    0.50    -- -101.00 -77.00 120.00   56
 59  \w   -173.00 -80.00   0.50    0.50    -- -101.00 -73.00 -13.74  186
 60  \w   -166.00 -80.00   0.50    0.50    -- -101.00 -73.00   7.53  172
 61  \w   -173.00-107.00   0.50    0.50    -- -101.00 -76.00 -43.61  132
 62  \w   -103.00 -78.00   0.50    0.50    -- -101.00 -76.00 -43.61   50
 63  \w   -131.00 -80.00   0.50    0.50    -- -101.00 -72.00 -59.54  102
 64  \w   -145.00-120.00   0.50    0.50    -- -101.00 -77.00 -30.00   50
 65  \w   -173.00 -81.00   0.50    0.50    -- -101.00 -71.00  26.19  184
 66  \w   -168.00-128.00   0.50    0.50    -- -101.00 -71.00  34.62   80
 67  \w   -125.00 -81.00   0.50    0.50    -- -101.00 -71.00  34.62   88
 68  \w   -166.00-126.00   0.50    0.50    -- -101.00 -69.00-105.54   80
 69  \w   -165.00-140.00   0.50    0.50    -- -101.00 -72.00 -59.54   50
 70  \w   -148.00-117.00   0.50    0.50    -- -101.00 -72.00-138.85   62
 71  \w   -113.00 -81.00   0.50    0.50    -- -101.00 -70.00-119.86   64
 72  \w   -106.00 -81.00   0.50    0.50    -- -101.00 -69.00-105.54   50
 73  \w   -106.00 -80.00   0.50    0.50    -- -101.00 -72.00-138.85   52
 74  \w   -165.00 -82.00   0.50    0.50    -- -101.00 -67.00-155.87  166
 75  \w   -171.00-146.00   0.50    0.50    -- -101.00 -65.00-152.64   50
 76  \w   -108.00 -83.00   0.50    0.50    -- -101.00 -65.00-152.64   50
 77  \w   -114.00 -81.00   0.50    0.50    -- -101.00 -69.00  43.83   66
 78  \w   -170.00 -84.00   0.50    0.50    -- -101.00 -61.00  60.00  172
 79  \w   -172.00 -83.00   0.50    0.50    -- -101.00 -65.00  85.02  178
 80  \w   -109.00 -84.00   0.50    0.50    -- -101.00 -61.00 120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0117165000
_diffrn_orient_matrix_UB_12      -0.0337989000
_diffrn_orient_matrix_UB_13      0.0876602000
_diffrn_orient_matrix_UB_21      0.0005086000
_diffrn_orient_matrix_UB_22      -0.0652375000
_diffrn_orient_matrix_UB_23      -0.0459314000
_diffrn_orient_matrix_UB_31      0.1836179000
_diffrn_orient_matrix_UB_32      -0.0019608000
_diffrn_orient_matrix_UB_33      0.0164974000
_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  0.0496
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            63978
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.160
_diffrn_reflns_theta_min         3.568
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.636
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5465
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.636
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0801
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3126
_refine_ls_wR_factor_ref         0.3196
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4637
_reflns_number_total             5465
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc05924g2.cif
_cod_data_source_block           wq20220713-3t
_cod_depositor_comments
'Adding full bibliography for 7134057--7134058.cif.'
_cod_database_code               7134057
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N'
_reflns_odcompleteness_completeness 99.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I), C00L(H00L), C00M(H00M),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00T(H00T), C00U(H00U), C00W(H00W), C00X(H00X), C00Z(H00Z), C010(H010)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              38686
_shelx_hkl_checksum              91738
_shelx_fab_checksum              27231
_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 1.706
_oxdiff_exptl_absorpt_empirical_full_min 0.600