A TADF compound with high-contrast mechano-responsive fluorescence on/off switching for both sequential and combinational logic gates
Mane, Sunil Kumar Baburao; Mu, Yingxiao; Yang, Zhiyong; Ubba, Eethamukkala; Shaishta, Naghma; Chi, Zhenguo; Journal of Materials Chemistry C 7 (2019) 3522–; doi:10.1039/C9TC00150F

data_7237708
_publ_section_title
;
 A TADF compound with high-contrast mechano-responsive fluorescence on/off
 switching for both sequential and combinational logic gates
;
_journal_issue                   12
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3522
_journal_paper_doi               10.1039/C9TC00150F
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C27 H21 N O S'
_chemical_formula_sum            'C27 H21 N O S'
_chemical_formula_weight         407.54
_chemical_name_systematic        TXDM
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_audit_creation_date             2016-07-15
_audit_creation_method
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Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2018-11-14 deposited with the CCDC.	2019-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                88.905(5)
_cell_angle_beta                 80.763(6)
_cell_angle_gamma                77.057(5)
_cell_formula_units_Z            2
_cell_length_a                   7.3052(5)
_cell_length_b                   9.3988(6)
_cell_length_c                   15.8310(11)
_cell_measurement_reflns_used    2982
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      62.4080
_cell_measurement_theta_min      4.8220
_cell_volume                     1045.45(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.9786
_diffrn_measured_fraction_theta_max 0.9786
_diffrn_measurement_details
;
  1 omega  -36.00   57.00   1.0000    2.7100
omega____ theta____ kappa____ phi______ frames
    -       34.2729  -77.0000  120.0000 93

  2 omega    6.00   96.00   1.0000    2.7100
omega____ theta____ kappa____ phi______ frames
    -       34.2729   77.0000 -120.0000 90

  3 omega   41.00  110.00   1.0000    2.7100
omega____ theta____ kappa____ phi______ frames
    -       34.2729  178.0000   90.0000 69

  4 omega   36.00   88.00   1.0000    2.7100
omega____ theta____ kappa____ phi______ frames
    -       34.2729   57.0000   30.0000 52

  5 omega   67.00  155.00   1.0000   10.8400
omega____ theta____ kappa____ phi______ frames
    -       90.5000   45.0000   90.0000 88

  6 omega   86.00  159.00   1.0000   10.8400
omega____ theta____ kappa____ phi______ frames
    -       90.5000  111.0000  -60.0000 73

  7 omega   63.00  128.00   1.0000   10.8400
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -93.0000  130.8417 65

  8 omega   71.00  143.00   1.0000   10.8400
omega____ theta____ kappa____ phi______ frames
    -       90.5000   61.0000    0.0000 72

  9 omega   97.00  146.00   1.0000   10.8400
omega____ theta____ kappa____ phi______ frames
    -       90.5000   61.0000  -60.0000 49

 10 omega   60.00  131.00   1.0000   10.8400
omega____ theta____ kappa____ phi______ frames
    -       90.5000   77.0000 -150.0000 71

 11 omega   30.00  103.00   1.0000   10.8400
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -61.0000  -90.0000 73

 12 omega   48.00   77.00   1.0000   10.8400
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -45.0000   30.0000 29

 13 omega   19.00   89.00   1.0000   10.8400
omega____ theta____ kappa____ phi______ frames
    -       90.5000 -111.0000  -60.0000 70

 14 omega   42.00   69.00   1.0000   10.8400
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -30.0000 -180.0000 27

 15 omega   80.00  109.00   1.0000   10.8400
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -93.0000  -70.3849 29

 16 omega   19.00   77.00   1.0000   10.8400
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -45.0000   90.0000 58

 17 omega   25.00   59.00   1.0000   10.8400
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -93.0000  130.8417 34

 18 omega   42.00   76.00   1.0000   10.8400
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -45.0000  -30.0000 34

 19 omega   57.00  108.00   1.0000   10.8400
omega____ theta____ kappa____ phi______ frames
    -       90.5000  -90.0000   38.7958 51
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0330230000
_diffrn_orient_matrix_UB_12      -0.1615845000
_diffrn_orient_matrix_UB_13      0.0256529000
_diffrn_orient_matrix_UB_21      0.0720674000
_diffrn_orient_matrix_UB_22      -0.0466909000
_diffrn_orient_matrix_UB_23      -0.0944277000
_diffrn_orient_matrix_UB_31      0.2043839000
_diffrn_orient_matrix_UB_32      0.0021837000
_diffrn_orient_matrix_UB_33      0.0121925000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5676
_diffrn_reflns_theta_full        62.48
_diffrn_reflns_theta_max         62.48
_diffrn_reflns_theta_min         4.83
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.509
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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    1.2945
_exptl_crystal_F_000             429.8236
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.1906
_refine_diff_density_min         -0.2663
_refine_diff_density_rms         0.0490
_refine_ls_d_res_high            0.8693
_refine_ls_d_res_low             9.1586
_refine_ls_goodness_of_fit_ref   1.0740
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    38
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3254
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.0736
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0610P)^2^+0.1143P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1128
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              10
_reflns_limit_k_min              -10
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                2902
_reflns_number_total             3254
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c9tc00150f4.cif
_cod_data_source_block           exp_20872
_cod_depositor_comments
;

2025-04-01
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C54 H42 N2 O2 S2'
_cod_original_formula_weight         815.08
_cod_original_formula_moiety         '2(C27 H21 N O S)'
_cod_original_formula_units_Z            1
_cod_original_cell_volume        1045.44(12)
_cod_database_code               7237708
_reflns_odcompleteness_completeness 97.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     62.30
_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. Rigid bond restraints
 C22, C23
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 C22, C23
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C12(H12), C16(H16), C17(H17), C27(H27), C2(H2), C20(H20), C10(H10),
 C24(H24), C9(H9), C3(H3), C5(H5), C26(H26), C23(H23), C4(H4)
3.b Idealised Me refined as rotating group:
 C14(H14a,H14b,H14c), C21(H21a,H21b,H21c)
;
_olex2_submission_special_instructions 'No special instructions were received'