Overcoming ACQ: DPA-modified TICT-type AIEgens for high-resolution and multilevel latent fingerprint visualization.
Fan, Liangxin; Zhu, Xinxin; Wu, Wanjin; Wang, Xingxiao; Zhang, Sheng; Wan, Jingwei; Jiang, Song; Lin, Lu; Gao, Haoyu; Wang, Jinjin; Cao, Zhanqi; Pan, Zhenliang; Xu, Zhihong; Liu, Lijie; Materials horizons 12 (2025) 10326–10334; doi:10.1039/d5mh01320h

data_1575549
_publ_section_title
;
 Overcoming ACQ: DPA-modified TICT-type AIEgens for high-resolution and
 multilevel latent fingerprint visualization.
;
_journal_issue                   23
_journal_name_full               'Materials horizons'
_journal_page_first              10326
_journal_page_last               10334
_journal_paper_doi               10.1039/d5mh01320h
_journal_volume                  12
_journal_year                    2025
_chemical_formula_moiety         'C28 H19 N3 O'
_chemical_formula_sum            'C28 H19 N3 O'
_chemical_formula_weight         413.46
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-07-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-07-11 deposited with the CCDC.	2025-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                78.616(7)
_cell_angle_beta                 87.932(8)
_cell_angle_gamma                69.390(8)
_cell_formula_units_Z            2
_cell_length_a                   8.6948(8)
_cell_length_b                   9.5786(7)
_cell_length_c                   13.7241(13)
_cell_measurement_reflns_used    3185
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.7790
_cell_measurement_theta_min      5.0290
_cell_volume                     1048.10(17)
_computing_cell_refinement       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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   -104.00 -11.00   1.00    1.00    --  -33.50 -37.00 -30.00   93
  2  \w   -108.00 -35.00   1.00    1.00    --  -33.50 178.00   0.00   73
  3  \w   -104.00 -11.00   1.00    1.00    --  -33.50 -37.00-120.00   93
  4  \w   -108.00 -35.00   1.00    1.00    --  -33.50 178.00 120.00   73
  5  \w      1.00  76.00   1.00    1.00    --   36.47 -99.00-150.00   75
  6  \w     61.00 110.00   1.00    1.00    --   36.47 178.00 -90.00   49
  7  \w      1.00  76.00   1.00    1.00    --   36.47 -99.00  60.00   75
  8  \w     14.00 107.00   1.00    1.00    --   36.47  37.00-150.00   93
  9  \w     61.00 110.00   1.00    1.00    --   36.47 178.00  90.00   49
 10  \w    101.00 177.00   1.00    1.00    --  108.00  77.00  60.00   76
 11  \w     40.00 109.00   1.00    1.00    --  108.00-111.00-120.00   69
 12  \w     42.00 106.00   1.00    1.00    --  108.00 -94.00 120.00   64
 13  \w    123.00 172.00   1.00    1.00    --  108.00  61.00-120.00   49
 14  \w     84.00 115.00   1.00    1.00    --  108.00 -45.00  90.00   31
 15  \w    109.00 170.00   1.00    1.00    --  108.00  77.00-150.00   61
 16  \w     45.00 126.00   1.00    1.00    --  108.00 -45.00 -90.00   81
 17  \w     46.00  72.00   1.00    1.00    --  108.00 -45.00  90.00   26
 18  \w     37.00 130.00   1.00    1.00    --  108.00 -30.00-180.00   93
 19  \w     38.00 107.00   1.00    1.00    --  108.00 -94.00 -60.00   69
 20  \w    135.00 167.00   1.00    1.00    --  108.00  77.00-180.00   32
 21  \w     52.00 107.00   1.00    1.00    --  108.00-111.00  90.00   55
 22  \w    101.00 178.00   1.00    1.00    --  108.00  45.00   0.00   77
 23  \w    115.00 167.00   1.00    1.00    --  108.00 111.00 -60.00   52
 24  \w     56.00  89.00   1.00    1.00    --  108.00 -94.00  30.00   33
 25  \w     40.00  85.00   1.00    1.00    --  108.00 -94.00-120.00   45
 26  \w     90.00 147.00   1.00    1.00    --  108.00  30.00 150.00   57
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1132814000
_diffrn_orient_matrix_UB_12      -0.1683664000
_diffrn_orient_matrix_UB_13      0.0187674000
_diffrn_orient_matrix_UB_21      0.0409502000
_diffrn_orient_matrix_UB_22      0.0098927000
_diffrn_orient_matrix_UB_23      0.1061400000
_diffrn_orient_matrix_UB_31      -0.1461913000
_diffrn_orient_matrix_UB_32      -0.0477387000
_diffrn_orient_matrix_UB_33      0.0388705000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7480
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.071
_diffrn_reflns_theta_max         67.071
_diffrn_reflns_theta_min         5.032
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.81a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.162
_refine_diff_density_min         -0.154
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       0.0070(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3733
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0453
_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^)+(0.0753P)^2^+0.0461P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1422
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2859
_reflns_number_total             3733
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5mh01320h2.cif
_cod_data_source_block           202307170_auto
_cod_depositor_comments
'Adding full bibliography for 1575549--1575551.cif.'
_cod_original_cell_volume        1048.09(17)
_cod_database_code               1575549
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C24H28O4N2
_shelx_estimated_absorpt_t_max   0.939
_shelx_estimated_absorpt_t_min   0.846
_reflns_odcompleteness_completeness 99.87
_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:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C13(H13), C14(H14),
 C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28)
;
_shelx_res_checksum              40974
_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 1.118
_oxdiff_exptl_absorpt_empirical_full_min 0.876