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_7250826
_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_absolute_configuration unk
_chemical_formula_moiety         'C34 H23 N O S'
_chemical_formula_sum            'C34 H23 N O S'
_chemical_formula_weight         493.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-04-29
_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                90
_cell_angle_beta                 94.785(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0521(4)
_cell_length_b                   16.6181(8)
_cell_length_c                   15.0137(7)
_cell_measurement_reflns_used    6090
_cell_measurement_temperature    100.3(8)
_cell_measurement_theta_max      72.7040
_cell_measurement_theta_min      5.0790
_cell_volume                     2499.2(2)
_computing_cell_refinement       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.3(8)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.949
_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    -71.00 -45.00   0.50    0.32    -- -103.00  77.00  60.00   52
  2  \w    -67.00 -32.00   0.50    0.32    -- -103.00  77.00  90.00   70
  3  \w    -13.00  15.00   0.50    0.08    --  -42.99  38.00   0.00   56
  4  \w    -66.00 -17.00   0.50    0.08    --  -42.99  94.00 -89.00   98
  5  \w    -70.00 -31.00   0.50    0.32    -- -103.00 126.00-150.00   78
  6  \w    -92.00 -31.00   0.50    0.32    -- -103.00  94.00 -89.00  122
  7  \w   -122.00 -32.00   0.50    0.08    --  -42.99 -19.00  60.00  180
  8  \w   -132.00 -92.00   0.50    0.32    -- -103.00 -15.00  30.00   80
  9  \w   -131.00 -88.00   0.50    0.32    -- -103.00 -15.00  60.00   86
 10  \w   -118.00 -88.00   0.50    0.32    -- -103.00 -15.00  90.00   60
 11  \w   -132.00 -96.00   0.50    0.32    -- -103.00 -15.00 150.00   72
 12  \w   -140.00-104.00   0.50    0.32    -- -103.00 -94.00 160.00   72
 13  \w    -28.00  22.00   0.50    0.08    --   42.99 -38.00  30.00  100
 14  \w     34.00  66.00   0.50    0.32    --  107.57 -77.00 150.00   64
 15  \w     39.00  72.00   0.50    0.32    --  107.57 -77.00  30.00   66
 16  \w     35.00  76.00   0.50    0.32    --  107.57 -77.00-150.00   82
 17  \w     35.00  61.00   0.50    0.32    --  107.57 -77.00-180.00   52
 18  \w     93.00 122.00   0.50    0.32    --  107.57  15.00 -90.00   58
 19  \w    107.00 154.00   0.50    0.32    --  107.57  94.00 -89.00   94
 20  \w     96.00 136.00   0.50    0.32    --  107.57  15.00 -60.00   80
 21  \w     39.00  64.00   0.50    0.32    --  107.57-126.00-120.00   50
 22  \w     66.00  99.00   0.50    0.32    --  107.57-126.00-120.00   66
 23  \w     -4.00  74.00   0.50    0.08    --   42.99 -94.00 160.00  156
 24  \w     67.00  93.00   0.50    0.32    --  107.57 -94.00 160.00   52
 25  \w     52.00  78.00   0.50    0.08    --   43.18  38.00 150.00   52
 26  \w    -11.00  19.00   0.50    0.08    --   43.18 -38.00  60.00   60
 27  \w   -148.00 -91.00   0.50    0.32    -- -103.00 -61.00-180.00  114
 28  \w    -72.00 -47.00   0.50    0.32    -- -103.00  77.00-120.00   50
 29  \w    126.00 165.00   0.50    0.32    --  107.57  77.00  30.00   78
 30  \w     95.00 137.00   0.50    0.32    --  107.57  15.00  60.00   84
 31  \w     36.00  62.00   0.50    0.08    --   43.18  38.00 150.00   52
 32  \w    -55.00 -30.00   0.50    0.08    --  -43.18 -55.00  36.42   50
 33  \w    -56.00 -29.00   0.50    0.08    --  -43.18 -56.00  -4.21   54
 34  \w    -56.00 -31.00   0.50    0.08    --  -43.18 -58.00  78.51   50
 35  \w     28.00  55.00   0.50    0.08    --   43.18  62.00 173.95   54
 36  \w     31.00  57.00   0.50    0.08    --   43.18  58.00 117.66   52
 37  \w     77.00 115.00   0.50    0.08    --   43.18  38.00 150.00   76
 38  \w     26.00  51.00   0.50    0.08    --   43.18  63.00-119.91   50
 39  \w      7.00  54.00   0.50    0.08    --   43.18 -99.00   0.00   94
 40  \w     26.00  51.00   0.50    0.08    --   43.18  63.00  72.88   50
 41  \w    -99.00 -73.00   0.50    0.32    -- -103.00 124.00 -76.33   52
 42  \w   -125.00 -90.00   0.50    0.32    -- -103.00 -66.00-119.24   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0488142000
_diffrn_orient_matrix_UB_12      0.0703038000
_diffrn_orient_matrix_UB_13      0.0556370000
_diffrn_orient_matrix_UB_21      0.1219491000
_diffrn_orient_matrix_UB_22      0.0502808000
_diffrn_orient_matrix_UB_23      -0.0218960000
_diffrn_orient_matrix_UB_31      -0.0800305000
_diffrn_orient_matrix_UB_32      0.0336654000
_diffrn_orient_matrix_UB_33      -0.0837487000
_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  0.0355
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9505
_diffrn_reflns_point_group_measured_fraction_full 0.774
_diffrn_reflns_point_group_measured_fraction_max 0.729
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.686
_diffrn_reflns_theta_min         5.156
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.363
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.143a (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    1.312
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.166
_refine_ls_abs_structure_details
;
 Flack x determined using 1163 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.343(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.339
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         3735
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.338
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.1133
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2698
_refine_ls_wR_factor_ref         0.2722
_reflns_Friedel_coverage         0.535
_reflns_Friedel_fraction_full    0.560
_reflns_Friedel_fraction_max     0.509
_reflns_number_gt                3578
_reflns_number_total             3735
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00574d2.cif
_cod_data_source_block           tp
_cod_depositor_comments
'Adding full bibliography for 7250826--7250827.cif.'
_cod_database_code               7250826
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C  H O N S'
_shelx_estimated_absorpt_t_max   0.864
_shelx_estimated_absorpt_t_min   0.832
_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), C5(H5), C10(H10), C11(H11), C13(H13), C14(H14), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
  C30(H30), C31(H31), C32(H32), C33(H33), C34(H34)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              88838
_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 1.407
_oxdiff_exptl_absorpt_empirical_full_min 0.546