Aggregation-induced emission, mechanochromism and blue electroluminescence of carbazole and triphenylamine-substituted ethenes
Carrie Y. K. Chan; Jacky W. Y. Lam; Zujin Zhao; Shuming Chen; Ping Lu; Herman H. Y. Sung; Hoi Sing Kwok; Yuguang Ma; Ian D. Williams; Ben Zhong Tang; Journal of Materials Chemistry C 2 (2014) 4320–4327; doi:10.1039/C4TC00097H

data_7233721
_publ_section_title
;
 Aggregation-induced emission, mechanochromism and blue
 electroluminescence of carbazole and triphenylamine-substituted ethenes
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              4320
_journal_page_last               4327
_journal_paper_doi               10.1039/C4TC00097H
_journal_volume                  2
_journal_year                    2014
_chemical_formula_moiety         'C38 H29 N'
_chemical_formula_sum            'C38 H29 N'
_chemical_formula_weight         499.62
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                98.178(4)
_cell_angle_beta                 98.136(5)
_cell_angle_gamma                108.704(5)
_cell_formula_units_Z            2
_cell_length_a                   10.9230(6)
_cell_length_b                   11.5156(6)
_cell_length_c                   12.0082(7)
_cell_measurement_reflns_used    5528
_cell_measurement_temperature    173
_cell_measurement_theta_max      71.3422
_cell_measurement_theta_min      3.7921
_cell_volume                     1387.63(14)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'smtbx-flip (Bourhis, 2008)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 15.9578
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
  1 omega   47.00   83.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000  150.0000 36
  2 omega   24.00   70.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000   90.0000 46
  3 omega -125.00  -25.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000  -77.0000   30.0000 100
  4 omega   82.00  117.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   96.0000   63.0000 35
  5 omega   78.00  120.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000   90.0000 42
  6 omega  -86.00  -43.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  -57.0000   31.0000 43
  7 omega  -83.00    5.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000   50.0000 -180.0000 88
  8 omega -107.00  -28.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  111.0000  -90.0000 79
  9 omega   42.00   71.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000 -150.0000 29
 10 omega   40.00   83.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000   30.0000 43
 11 omega   38.00  124.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -93.0000    0.0000 86
 12 omega   39.00   65.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  -90.0000 26
 13 omega   39.00   72.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000   90.0000 33
 14 omega   60.00  161.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000    0.0000  -90.0000 101
 15 omega   45.00   75.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000  120.0000 30
 16 omega   38.00   70.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000 -180.0000 32
 17 omega   40.00   74.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000  -30.0000 34
 18 omega   49.00   82.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000 -120.0000 33
 19 omega   78.00  126.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   25.0000  150.0000 48
 20 omega  137.00  175.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   25.0000  150.0000 38
 21 omega   42.00   72.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000 -120.0000 30
 22 omega   43.00   69.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000    0.0000 26
 23 omega   38.00  129.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -93.0000  135.0000 91
 24 omega   40.00  112.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000 -103.0000 72
 25 omega  -30.00   70.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000    0.0000 100
 26 omega -125.00  -25.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000  -77.0000  150.0000 100
 27 omega -125.00  -25.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000  -77.0000 -120.0000 100
 28 omega  -30.00   -5.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000   90.0000 25
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0691900000
_diffrn_orient_matrix_UB_12      0.0727287000
_diffrn_orient_matrix_UB_13      0.1227662000
_diffrn_orient_matrix_UB_21      0.1263635000
_diffrn_orient_matrix_UB_22      -0.0260849000
_diffrn_orient_matrix_UB_23      -0.0179280000
_diffrn_orient_matrix_UB_31      0.0483421000
_diffrn_orient_matrix_UB_32      0.1216992000
_diffrn_orient_matrix_UB_33      -0.0458573000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9505
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.49
_diffrn_reflns_theta_min         3.80
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4949
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0819P)^2^+0.2579P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1322
_refine_ls_wR_factor_ref         0.1373
_reflns_number_gt                4406
_reflns_number_total             4949
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1000003.cif
_cod_data_source_block           PCOD1000003
_cod_original_cell_volume        1387.63(13)
_cod_database_code               7233721
_reflns_odcompleteness_completeness 65.32
_reflns_odcompleteness_iscentric 0
_reflns_odcompleteness_theta     68.13