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_1575551
_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         '2(C28 H19 N3 O)'
_chemical_formula_sum            'C4 H0 N29 O31'
_chemical_formula_weight         950.33
_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     iterative
_audit_creation_date             2023-11-27
_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                90
_cell_angle_beta                 93.641(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8422(3)
_cell_length_b                   11.3666(3)
_cell_length_c                   36.9529(10)
_cell_measurement_reflns_used    4099
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.2960
_cell_measurement_theta_min      4.0520
_cell_volume                     4125.7(2)
_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 0.998
_diffrn_measured_fraction_theta_max 0.981
_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   -100.00 -19.66   0.39    2.50    --  -33.50 -57.00 -60.00  206
  2  \w     -4.00  25.25   0.39    2.50    --  -33.50  77.00  60.00   75
  3  \w    -90.00 -36.96   0.39    2.50    --  -33.50 178.00   0.00  136
  4  \w    -61.00  -6.79   0.39    2.50    --  -33.50  77.00  60.00  139
  5  \w    -70.00 -41.92   0.39    2.50    --  -33.50 178.00  90.00   72
  6  \w     19.00  44.35   0.39    2.50    --   36.47  57.00   0.00   65
  7  \w     69.00 104.10   0.39    2.50    --   36.47  57.00   0.00   90
  8  \w     67.00  92.35   0.39    2.50    --   36.47-130.00  71.00   65
  9  \w    138.00 172.71   0.39   11.50    --  108.00 111.00-120.00   89
 10  \w     55.00 106.09   0.39   11.50    --  108.00 -94.00  30.00  131
 11  \w    106.00 135.25   0.39   11.50    --  108.00 111.00-120.00   75
 12  \w     88.00 123.10   0.39   11.50    --  108.00  61.00 -30.00   90
 13  \w     38.00 104.30   0.39   11.50    --  108.00 -94.00 -60.00  170
 14  \w     63.00  91.08   0.39   11.50    --  108.00 -30.00  90.00   72
 15  \w     38.00 127.31   0.39   11.50    --  108.00 -45.00 -30.00  229
 16  \w     63.00 124.23   0.39   11.50    --  108.00 178.00  90.00  157
 17  \w    101.00 157.16   0.39   11.50    --  108.00  77.00  90.00  144
 18  \w     36.00 129.99   0.39   11.50    --  108.00 -15.00  60.00  241
;
_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      0.0151420000
_diffrn_orient_matrix_UB_12      0.1279112000
_diffrn_orient_matrix_UB_13      -0.0129087000
_diffrn_orient_matrix_UB_21      0.0233389000
_diffrn_orient_matrix_UB_22      0.0407028000
_diffrn_orient_matrix_UB_23      0.0396781000
_diffrn_orient_matrix_UB_31      0.1543480000
_diffrn_orient_matrix_UB_32      -0.0187898000
_diffrn_orient_matrix_UB_33      -0.0020313000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            16022
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.408
_diffrn_reflns_theta_min         4.070
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.435
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73870
_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_density_diffrn    1.530
_exptl_crystal_F_000             1900
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.932
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         7723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.932
_refine_ls_R_factor_all          0.1797
_refine_ls_R_factor_gt           0.1615
_refine_ls_shift/su_max          0.067
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4938
_refine_ls_wR_factor_ref         0.5061
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5599
_reflns_number_total             7723
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5mh01320h2.cif
_cod_data_source_block           202311319_auto
_cod_depositor_comments
'Adding full bibliography for 1575549--1575551.cif.'
_cod_original_cell_volume        4125.66(19)
_cod_database_code               1575551
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C17H20N3O3
_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:
 C4(H4), C3(H3), C8(H8), C4'(H4'), C3'(H3'), C18(H18), C13'(H13'), C13(H13),
 C16(H16), C2(H2), C2'(H2'), C22(H22), C8'(H8'), C24(H24), C18'(H18'), C1(H1),
 C15'(H15'), C25(H25), C15(H15), C7(H7), C19(H19), C21(H21), C1'(H1'),
 C16'(H16'), C20(H20), C22'(H22'), C7'(H7'), C24'(H24'), C19'(H19'), C28(H28),
 C28'(H28'), C25'(H25'), C27(H27), C26(H26), C27'(H27'), C20'(H20'), C26'(H26'),
  C21'(H21')
;
_shelx_res_checksum              49049
_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 1.333
_oxdiff_exptl_absorpt_empirical_full_min 0.725