Engineering visible-to-ultraviolet emission switching of benzothiazole-based mechanoresponsive materials
Yoshino, Riku; Kobayashi, Kazuki; Yang, Peiyuan; Fukumoto, Hiroki; Yasui, Motohiro; Yamada, Shigeyuki; Konno, Tsutomu; Morita, Masato; CrystEngComm 27 (2025) 5398–5403; doi:10.1039/D5CE00379B

data_7250578
_publ_section_title
;
 Engineering visible-to-ultraviolet emission switching of
 benzothiazole-based mechanoresponsive materials
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              5398
_journal_page_last               5403
_journal_paper_doi               10.1039/D5CE00379B
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C19 H17 N S'
_chemical_formula_sum            'C19 H17 N S'
_chemical_formula_weight         291.39
_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             2024-09-27
_audit_creation_method
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-04-03 deposited with the CCDC.	2025-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                101.159(2)
_cell_angle_beta                 110.509(3)
_cell_angle_gamma                108.369(3)
_cell_formula_units_Z            2
_cell_length_a                   9.0381(3)
_cell_length_b                   9.7302(2)
_cell_length_c                   10.2613(4)
_cell_measurement_reflns_used    7182
_cell_measurement_temperature    173
_cell_measurement_theta_max      29.8140
_cell_measurement_theta_min      3.3110
_cell_volume                     753.79(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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     -3.00  76.00   0.50    0.50    --  -13.20  55.00-150.00  158
  2  \w    -83.00 -57.00   0.50    0.50    --  -13.20  55.00  90.00   52
  3  \w    -38.00  67.00   0.50    0.50    --  -13.20  55.00  90.00  210
  4  \w    -34.00  66.00   0.50    0.50    --  -13.20  55.00 -30.00  200
  5  \w    -97.00 -72.00   0.50    0.50    --  -13.20  46.00 120.00   50
  6  \w    -57.00  68.00   0.50    0.50    --  -13.20  46.00 120.00  250
  7  \w    -17.00  73.00   0.50    0.50    --  -13.20  28.00 -30.00  180
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): quarter-chi single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0637283000
_diffrn_orient_matrix_UB_12      -0.0770175000
_diffrn_orient_matrix_UB_13      -0.0382599000
_diffrn_orient_matrix_UB_21      -0.0592550000
_diffrn_orient_matrix_UB_22      0.0266575000
_diffrn_orient_matrix_UB_23      -0.0410173000
_diffrn_orient_matrix_UB_31      0.0303939000
_diffrn_orient_matrix_UB_32      -0.0062151000
_diffrn_orient_matrix_UB_33      -0.0549683000
_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  0.0203
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9830
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         3.282
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
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    1.284
_exptl_crystal_description       block
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.497
_exptl_crystal_size_mid          0.361
_exptl_crystal_size_min          0.281
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3459
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0505P)^2^+0.2021P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.0962
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3155
_reflns_number_total             3459
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00379b2.cif
_cod_data_source_block           t-bu-btz_auto
_cod_depositor_comments
'Adding full bibliography for 7250578--7250579.cif.'
_cod_database_code               7250578
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         C19H17NS
_shelx_estimated_absorpt_t_max   0.944
_shelx_estimated_absorpt_t_min   0.904
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C5(H5), C4(H4), C18(H18), C16(H16), C17(H17), C8(H8), C7(H7)
2.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C20(H20A,H20B,H20C), C1(H1A,H1B,H1C)
;
_shelx_res_checksum              53373
_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 1.215
_oxdiff_exptl_absorpt_empirical_full_min 0.796