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_7233720
_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_absolute_configuration unk
_chemical_formula_moiety         'C38 H35 N'
_chemical_formula_sum            'C38 H35 N'
_chemical_formula_weight         505.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 114.622(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.5655(5)
_cell_length_b                   8.9233(3)
_cell_length_c                   14.0093(5)
_cell_measurement_reflns_used    3123
_cell_measurement_temperature    143
_cell_measurement_theta_max      71.3144
_cell_measurement_theta_min      9.7439
_cell_volume                     1427.98(10)
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143
_diffrn_detector_area_resol_mean 15.9578
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details
;
  1 omega   40.00   71.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  -60.0000 31
  2 omega   46.00   85.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -54.0000 -126.0000 39
  3 omega   80.00  106.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000 -120.0000 26
  4 omega  -10.00   67.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  -38.0000  -90.0000 77
  5 omega   29.00  123.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   38.0000  -90.0000 94
  6 omega   77.00  125.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000 -180.0000 48
  7 omega   37.00   69.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000   90.0000 32
  8 omega   48.00   83.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000 -180.0000 35
  9 omega   42.00   71.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000    0.0000 29
 10 omega   39.00   68.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  -90.0000 29
 11 omega   39.00   69.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000   60.0000 30
 12 omega   40.00   79.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000    0.0000 39
 13 omega   40.00   77.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000  -90.0000 37
 14 omega   38.00   71.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000 -150.0000 33
 15 omega   37.00   62.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  150.0000 25
 16 omega   94.00  173.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   50.0000   30.0000 79
 17 omega   37.00   71.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000   30.0000 34
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0321632000
_diffrn_orient_matrix_UB_12      -0.0648567000
_diffrn_orient_matrix_UB_13      -0.1104184000
_diffrn_orient_matrix_UB_21      -0.0996570000
_diffrn_orient_matrix_UB_22      -0.0912584000
_diffrn_orient_matrix_UB_23      0.0087915000
_diffrn_orient_matrix_UB_31      -0.0850128000
_diffrn_orient_matrix_UB_32      0.1314529000
_diffrn_orient_matrix_UB_33      -0.0485130000
_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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5028
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         71.3144
_diffrn_reflns_theta_min         9.7439
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_exptl_absorpt_coefficient_mu    0.506
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30607
_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_primary    red
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -10(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         2680
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0984P)^2^+0.1911P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1430
_reflns_number_gt                2545
_reflns_number_total             2680
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1000002.cif
_cod_data_source_block           PCOD1000002
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1427.98(9)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7233720
_reflns_odcompleteness_completeness 67.63
_reflns_odcompleteness_iscentric 0
_reflns_odcompleteness_theta     68.13