Effect of bridge units on the photophysical properties of tetraphenylethene-benzothiazole hybrid AIEgens with high-contrast mechanofluorochromic behaviour
Zheng, Kaibo; Wu, Wenlin; Yang, Xueer; Yan, Jiaying; Zhang, Nuonuo; Fang, Mingyue; Han, Fei; CrystEngComm 27 (2025) 6502–6507; doi:10.1039/D5CE00574D

data_7250827
_publ_section_title
;
 Effect of bridge units on the photophysical properties of
 tetraphenylethene-benzothiazole hybrid AIEgens with high-contrast
 mechanofluorochromic behaviour
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              6502
_journal_page_last               6507
_journal_paper_doi               10.1039/D5CE00574D
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C37 H23 N3 S'
_chemical_formula_sum            'C37 H23 N3 S'
_chemical_formula_weight         541.64
_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     direct
_audit_creation_date             2025-03-15
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2025-05-31 deposited with the CCDC.	2025-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                94.160(2)
_cell_angle_beta                 92.552(2)
_cell_angle_gamma                94.443(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9210(3)
_cell_length_b                   9.4764(3)
_cell_length_c                   16.5104(5)
_cell_measurement_reflns_used    11104
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.5220
_cell_measurement_theta_min      4.6720
_cell_volume                     1386.15(8)
_computing_cell_refinement       'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.121a 64-bit (release 24-04-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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     57.00  88.00   0.50    0.05    --   62.28  15.00 150.00   62
  2  \w     66.00  92.00   0.50    0.05    --   62.28  15.00  90.00   52
  3  \w     62.00 102.00   0.50    0.05    --   62.28  15.00  60.00   80
  4  \w     63.00  98.00   0.50    0.05    --   62.28  15.00 120.00   70
  5  \w     60.00  97.00   0.50    0.05    --   62.28  15.00  30.00   74
  6  \w     81.00 110.00   0.50    0.05    --   71.04  15.00  60.00   58
  7  \w     71.00 111.00   0.50    0.05    --   71.04  15.00 120.00   80
  8  \w     55.00  89.00   0.50    0.05    --   62.28  15.00   0.00   68
  9  \w     64.00  97.00   0.50    0.05    --   71.04  15.00 -30.00   66
 10  \w     67.00  92.00   0.50    0.05    --   74.29  15.00 -30.00   50
 11  \w     70.00 113.00   0.50    0.05    --   74.29  15.00 -90.00   86
 12  \w     58.00 102.00   0.50    0.05    --   62.28  15.00-120.00   88
 13  \w     61.00 102.00   0.50    0.05    --   62.28  15.00-180.00   82
 14  \w     67.00 115.00   0.50    0.05    --   74.29  15.00-180.00   96
 15  \w     67.00  92.00   0.50    0.05    --   74.29  15.00-120.00   50
 16  \w     67.00  92.00   0.50    0.05    --   74.29  15.00   0.00   50
 17  \w     73.00  98.00   0.50    0.05    --   74.29  15.00 150.00   50
 18  \w     67.00  95.00   0.50    0.05    --   74.29  15.00  90.00   56
 19  \w     75.00 106.00   0.50    0.05    --   74.29  15.00  30.00   62
 20  \w     65.00  90.00   0.50    0.05    --   74.29-125.00-120.00   50
 21  \w     47.00  78.00   0.50    0.05    --   62.28-125.00-180.00   62
 22  \w     47.00  77.00   0.50    0.05    --   62.28-125.00   0.00   60
 23  \w     41.00  78.00   0.50    0.05    --   62.28-125.00  60.00   74
 24  \w     39.00  75.00   0.50    0.05    --   62.28-125.00 120.00   72
 25  \w     46.00  72.00   0.50    0.05    --   62.28-125.00 150.00   52
 26  \w     32.00  77.00   0.50    0.05    --   62.28-125.00  90.00   90
 27  \w     39.00  78.00   0.50    0.05    --   62.28-125.00  30.00   78
 28  \w     25.00  77.00   0.50    0.05    --   62.28-125.00 -60.00  104
 29  \w     25.00  50.00   0.50    0.05    --   62.28-125.00 -30.00   50
 30  \w     26.00  59.00   0.50    0.05    --   62.28-125.00 -90.00   66
 31  \w     36.00  78.00   0.50    0.05    --   62.28-125.00-120.00   84
 32  \w     26.00  52.00   0.50    0.05    --   62.28-125.00-150.00   52
 33  \w     37.00  90.00   0.50    0.05    --   74.29-125.00-150.00  106
 34  \w     34.00  87.00   0.50    0.05    --   71.04-125.00-120.00  106
 35  \w     38.00  90.00   0.50    0.05    --   74.29-125.00 -60.00  104
 36  \w     40.00  90.00   0.50    0.05    --   74.29-125.00 -30.00  100
 37  \w     41.00  90.00   0.50    0.05    --   74.29-125.00   0.00   98
 38  \w     43.00  87.00   0.50    0.05    --   71.04-125.00  90.00   88
 39  \w     39.00  90.00   0.50    0.05    --   74.29-125.00 150.00  102
 40  \w     45.00  90.00   0.50    0.05    --   74.29-125.00 120.00   90
 41  \w     64.00  89.00   0.50    0.05    --   74.29-125.00  90.00   50
 42  \w     57.00  90.00   0.50    0.05    --   74.29-125.00  60.00   66
 43  \w     50.00  89.00   0.50    0.05    --   74.29-125.00  30.00   78
 44  \w     56.00  89.00   0.50    0.05    --   74.29-125.00 -90.00   66
 45  \w     61.00  90.00   0.50    0.05    --   74.29-125.00-180.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix-Arc 150'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1651111000
_diffrn_orient_matrix_UB_12      -0.0329532000
_diffrn_orient_matrix_UB_13      0.0142217000
_diffrn_orient_matrix_UB_21      -0.0382213000
_diffrn_orient_matrix_UB_22      -0.1510217000
_diffrn_orient_matrix_UB_23      -0.0403090000
_diffrn_orient_matrix_UB_31      0.0368235000
_diffrn_orient_matrix_UB_32      0.0533886000
_diffrn_orient_matrix_UB_33      -0.0833537000
_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  0.0250
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19092
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         4.694
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.274
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.121a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_description       block
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4760
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0557
_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^)+(0.0815P)^2^+1.0142P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1562
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4041
_reflns_number_total             4760
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00574d2.cif
_cod_data_source_block           tpetm
_cod_depositor_comments
'Adding full bibliography for 7250826--7250827.cif.'
_cod_database_code               7250827
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O N 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:
 C2(H2), C3(H3), C4(H4), C5(H5), C13(H13), C14(H14), C16(H16), C17(H17),
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C27(H27), C28(H28), C29(H29),
  C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37)
;
_shelx_res_checksum              21330
_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 1.176
_oxdiff_exptl_absorpt_empirical_full_min 0.862