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_7134058
_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 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-06-10
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-06-10 deposited with the CCDC.	2024-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.880(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2639(3)
_cell_length_b                   20.5086(8)
_cell_length_c                   12.6508(5)
_cell_measurement_reflns_used    9466
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.3280
_cell_measurement_theta_min      4.0750
_cell_volume                     2139.16(14)
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (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 0.996
_diffrn_measured_fraction_theta_max 0.958
_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    -72.00 -33.00   0.50    0.05    -- -101.00  64.00  21.00   78
  2  \w    -66.00 -40.00   0.50    0.05    -- -101.00  61.00  90.00   52
  3  \w    -51.00  12.00   0.50    0.05    --  -48.70  64.00  21.00  126
  4  \w    -68.00 -38.00   0.50    0.05    -- -101.00  61.00-120.00   60
  5  \w    -84.00 -45.00   0.50    0.05    -- -101.00 125.00  30.00   78
  6  \w   -171.00-110.00   0.50    0.05    -- -101.00 -30.00 120.00  122
  7  \w   -133.00 -88.00   0.50    0.05    -- -101.00 -45.00 150.00   90
  8  \w   -119.00 -74.00   0.50    0.05    --  -48.70-125.00  30.00   90
  9  \w   -119.00 -74.00   0.50    0.05    --  -48.70-125.00 -60.00   90
 10  \w   -100.00 -75.00   0.50    0.05    --  -48.70 -64.00-115.00   50
 11  \w   -170.00-136.00   0.50    0.05    -- -101.00 -64.00-115.00   68
 12  \w   -172.00-146.00   0.50    0.05    -- -101.00 -45.00 150.00   52
 13  \w    -23.00  64.00   0.50    0.05    --   48.70 -64.00-115.00  174
 14  \w     31.00  60.00   0.50    0.05    --  103.25 -64.00-115.00   58
 15  \w     32.00  98.00   0.50    0.05    --  103.25 -77.00 -90.00  132
 16  \w     39.00  75.00   0.50    0.05    --  103.25 -61.00  60.00   72
 17  \w     31.00  75.00   0.50    0.05    --  103.25 -61.00  90.00   88
 18  \w     94.00 171.00   0.50    0.05    --  103.25  45.00 -30.00  154
 19  \w    125.00 151.00   0.50    0.05    --  103.25  77.00  60.00   52
 20  \w     94.00 169.00   0.50    0.05    --  103.25  64.00  21.00  150
 21  \w    103.00 172.00   0.50    0.05    --  103.25  45.00 -60.00  138
 22  \w     66.00 114.00   0.50    0.05    --   48.70  64.00  21.00   96
;
_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      -0.1127051000
_diffrn_orient_matrix_UB_12      -0.0389153000
_diffrn_orient_matrix_UB_13      -0.0788446000
_diffrn_orient_matrix_UB_21      -0.1463377000
_diffrn_orient_matrix_UB_22      0.0396206000
_diffrn_orient_matrix_UB_23      0.0334549000
_diffrn_orient_matrix_UB_31      0.0281832000
_diffrn_orient_matrix_UB_32      0.0506468000
_diffrn_orient_matrix_UB_33      -0.0868619000
_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  0.0253
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14321
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.934
_diffrn_reflns_theta_min         4.113
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.729
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83581
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       0.0033(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4212
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0413
_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^)+(0.0650P)^2^+0.4257P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1196
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3643
_reflns_number_total             4212
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc05924g2.cif
_cod_data_source_block           wq20230323-2t
_cod_depositor_comments
'Adding full bibliography for 7134057--7134058.cif.'
_cod_database_code               7134058
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O N'
_shelx_estimated_absorpt_t_max   0.898
_shelx_estimated_absorpt_t_min   0.868
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C19(H19), C10(H10), C9(H9), C18(H18), C5(H5), C12(H12), C13(H13),
 C16(H16), C15(H15), C2(H2), C3(H3), C26(H26), C29(H29), C21(H21), C31(H31),
 C34(H34), C24(H24)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              65207
_shelx_hkl_checksum              37935
_shelx_fab_checksum              47630
_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 1.225
_oxdiff_exptl_absorpt_empirical_full_min 0.775