A dual-functional AIE luminogen for sensitive nitro explosive detection and efficient photolabeling.
Heena, ?; Naithani, Sudhanshu; Sangeeta, ?; Guchhait, Biswajit; Medda, Nandita; Roy, Partha; Goswami, Tapas; Kumar, Sushil; Analytical methods : advancing methods and applications 17 (2025) 8745–8753; doi:10.1039/d5ay01309g

data_1576045
_publ_section_title
;
 A dual-functional AIE luminogen for sensitive nitro explosive detection
 and efficient photolabeling.
;
_journal_issue                   43
_journal_name_full
'Analytical methods : advancing methods and applications'
_journal_page_first              8745
_journal_page_last               8753
_journal_paper_doi               10.1039/d5ay01309g
_journal_volume                  17
_journal_year                    2025
_chemical_formula_moiety         'C27 H19 N S'
_chemical_formula_sum            'C27 H19 N S'
_chemical_formula_weight         389.49
_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     dual
_audit_creation_date             2024-11-12
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_audit_update_record
;
2025-01-10 deposited with the CCDC.	2025-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                73.098(5)
_cell_angle_beta                 70.992(5)
_cell_angle_gamma                65.822(6)
_cell_formula_units_Z            2
_cell_length_a                   8.9312(5)
_cell_length_b                   10.4343(7)
_cell_length_c                   12.5929(7)
_cell_measurement_reflns_used    8841
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.7160
_cell_measurement_theta_min      3.4590
_cell_volume                     995.24(12)
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.934
_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    -81.00 -54.00   0.50    6.77    --   -9.32 167.00 103.00   54
  2  \w    -48.00 -23.00   0.50    6.77    --   -9.32 116.00 -42.00   50
  3  \w      0.00  25.00   0.50    6.77    --    9.60-116.00-131.00   50
  4  \w     48.00  73.00   0.50    6.77    --    9.60-167.00  83.00   50
  5  \w    -27.00   7.00   0.50    6.77    --   -9.32  57.00  60.00   68
  6  \w     24.00  50.00   0.50    6.77    --   -9.32  38.00 -90.00   52
  7  \w    -23.00  13.00   0.50    6.77    --   -9.32  38.00 -90.00   72
  8  \w     16.00  53.00   0.50    6.77    --   -9.32  57.00  60.00   74
  9  \w    -18.00  56.00   0.50    6.77    --   -9.32  19.00   0.00  148
 10  \w    -56.00 -31.00   0.50    6.77    --   -9.32 125.00  60.00   50
 11  \w     -7.00  22.00   0.50    6.77    --    9.60 -99.00 -30.00   58
 12  \w    -54.00  22.00   0.50    6.77    --    9.60 -38.00 150.00  152
 13  \w      7.00  32.00   0.50    6.77    --    9.60-125.00 -30.00   50
 14  \w    -34.00  -9.00   0.50    6.77    --    9.60 128.00-115.72   50
 15  \w    -12.00  36.00   0.50    6.77    --    9.60 -99.00 -90.00   96
 16  \w     14.00  54.00   0.50    6.77    --    9.60-125.00-150.00   80
 17  \w    -31.00  -5.00   0.50    6.77    --    9.60 119.00 156.77   52
 18  \w    -16.00  33.00   0.50    6.77    --    9.60  77.00 120.00   98
 19  \w      9.00  79.00   0.50    6.77    --    9.60  19.00  90.00  140
 20  \w    -11.00  32.00   0.50    6.77    --    9.60  77.00 -30.00   86
 21  \w    -10.00  16.00   0.50    6.77    --    9.60 -77.00 120.00   52
 22  \w    -53.00  12.00   0.50    6.77    --    9.60 -38.00  90.00  130
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0193182000
_diffrn_orient_matrix_UB_12      0.0719236000
_diffrn_orient_matrix_UB_13      0.0034940000
_diffrn_orient_matrix_UB_21      0.0328320000
_diffrn_orient_matrix_UB_22      0.0154075000
_diffrn_orient_matrix_UB_23      -0.0597875000
_diffrn_orient_matrix_UB_31      -0.0811001000
_diffrn_orient_matrix_UB_32      0.0182494000
_diffrn_orient_matrix_UB_33      -0.0091896000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15707
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.133
_diffrn_reflns_theta_min         3.431
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4120
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0486
_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^)+(0.0621P)^2^+0.1055P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1411
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2988
_reflns_number_total             4120
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ay01309g2.cif
_cod_data_source_block           ex-anph_auto
_cod_depositor_comments          'Adding full bibliography for 1576045.cif.'
_cod_database_code               1576045
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C H N O S'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C20(H20), C27(H27), C11(H11), C15(H15), C5(H5), C14(H14), C12(H12),
 C17(H17), C2(H2), C26(H26), C19(H19), C23(H23), C13(H13), C25(H25), C18(H18),
 C6(H6), C1(H1), C24(H24)
;
_shelx_res_checksum              28259
_shelx_hkl_checksum              32574
_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 1.446
_oxdiff_exptl_absorpt_empirical_full_min 0.633