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_1575550
_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_absolute_configuration ad
_chemical_formula_moiety         'C16 H10 N2 O'
_chemical_formula_sum            'C16 H10 N2 O'
_chemical_formula_weight         246.26
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2b'
_space_group_name_H-M_alt        'P b c 21'
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.1747(6)
_cell_length_b                   22.8290(17)
_cell_length_c                   12.1400(12)
_cell_measurement_reflns_used    1683
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.5070
_cell_measurement_theta_min      3.6380
_cell_volume                     1157.0(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 0.997
_diffrn_measured_fraction_theta_max 0.978
_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   -108.00 -35.00   1.00    1.00    --  -33.50 178.00   0.00   73
  2  \w   -108.00 -35.00   1.00    1.00    --  -33.50 178.00-180.00   73
  3  \w   -104.00 -37.00   1.00    1.00    --  -33.50 178.00  90.00   67
  4  \w     61.00  86.00   1.00    1.00    --   36.47 178.00-120.00   25
  5  \w     83.00 109.00   1.00    1.00    --   36.47 178.00  90.00   26
  6  \w     64.00 145.00   1.00    3.00    --  108.00 178.00 -90.00   81
  7  \w    151.00 176.00   1.00    3.00    --  108.00  45.00 -60.00   25
  8  \w     38.00  76.00   1.00    3.00    --  108.00 -94.00  30.00   38
  9  \w    116.00 142.00   1.00    3.00    --  108.00  45.00 -60.00   26
 10  \w     83.00 127.00   1.00    3.00    --  108.00 -61.00 120.00   44
 11  \w     49.00  96.00   1.00    3.00    --  108.00-111.00 -90.00   47
 12  \w     17.00  66.00   1.00    1.50    --   36.47 -99.00-180.00   49
 13  \w     61.00  87.00   1.00    1.50    --   36.47 178.00 150.00   26
 14  \w    106.00 132.00   1.00    3.00    --  108.00 111.00 -30.00   26
 15  \w     60.00 128.00   1.00    3.00    --  108.00 -61.00   0.00   68
 16  \w    109.00 141.00   1.00    3.00    --  108.00 111.00  60.00   32
 17  \w    102.00 129.00   1.00    3.00    --  108.00  77.00  30.00   27
 18  \w   -102.00 -15.00   1.00    1.50    --  -33.50 -57.00-180.00   87
;
_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      0.1140576000
_diffrn_orient_matrix_UB_12      0.0578611000
_diffrn_orient_matrix_UB_13      -0.0520785000
_diffrn_orient_matrix_UB_21      0.3327344000
_diffrn_orient_matrix_UB_22      -0.0271105000
_diffrn_orient_matrix_UB_23      -0.0208932000
_diffrn_orient_matrix_UB_31      -0.1131665000
_diffrn_orient_matrix_UB_32      -0.0214715000
_diffrn_orient_matrix_UB_33      -0.1138076000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3677
_diffrn_reflns_point_group_measured_fraction_full 0.727
_diffrn_reflns_point_group_measured_fraction_max 0.712
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.870
_diffrn_reflns_theta_min         3.873
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69993
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.140
_refine_diff_density_min         -0.167
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details
;
 Flack x determined using 300 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(5)
_refine_ls_extinction_coef       0.0037(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   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1554
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0413
_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^)+(0.0661P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1176
_reflns_Friedel_coverage         0.384
_reflns_Friedel_fraction_full    0.427
_reflns_Friedel_fraction_max     0.417
_reflns_number_gt                1333
_reflns_number_total             1554
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5mh01320h2.cif
_cod_data_source_block           202307169
_cod_depositor_comments
'Adding full bibliography for 1575549--1575551.cif.'
_cod_database_code               1575550
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C24H28O4N2
_shelx_estimated_absorpt_t_max   0.931
_shelx_estimated_absorpt_t_min   0.905
_reflns_odcompleteness_completeness 99.92
_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),
 C15(H15), C16(H16)
;
_shelx_res_checksum              90309
_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 1.431
_oxdiff_exptl_absorpt_empirical_full_min 0.825