Towards high efficiency solid emitters with aggregation-induced emission and electron-transport characteristics
Wang Zhang Yuan; Shuming Chen; Jacky W. Y. Lam; Chunmei Deng; Ping Lu; Herman H-Y. Sung; Ian D. Williams; Hoi Sing Kowk; Yongming Zhang; Ben Zhong Tang; Chem.Commun. 47 (2011) 11216–; doi:10.1039/c1cc14122h

data_7106951
_publ_section_title
;
 Towards high efficiency solid emitters with aggregation-induced emission
 and electron-transport characteristics
;
_journal_name_full               Chem.Commun.
_journal_page_first              11216
_journal_paper_doi               10.1039/c1cc14122h
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C44 H41 B'
_chemical_formula_sum            'C44 H41 B'
_chemical_formula_weight         580.58
_chemical_name_common            TPEDMesB
_chemical_name_systematic        dimesityl(4-(1,2,2-triphenylvinyl)phenyl)borane
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Thu Oct 14 10:38:16 2010'
;
_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_cell_angle_alpha                106.086(2)
_cell_angle_beta                 103.506(2)
_cell_angle_gamma                97.0900(10)
_cell_formula_units_Z            4
_cell_length_a                   10.7027(2)
_cell_length_b                   17.7028(3)
_cell_length_c                   19.3060(6)
_cell_measurement_reflns_used    13398
_cell_measurement_temperature    143.0
_cell_measurement_theta_max      28.8627
_cell_measurement_theta_min      2.4399
_cell_volume                     3347.44(15)
_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      143.0
_diffrn_detector_area_resol_mean 15.9578
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details
;
1 omega -66.00 44.00 0.4000 25.0000
omega____ theta____ kappa____ phi______ frames
- -26.7345 38.0000 150.0000 275

2 omega -63.00 48.20 0.4000 25.0000
omega____ theta____ kappa____ phi______ frames
- -26.7345 77.0000 -150.0000 278

3 omega -116.00 -32.00 0.4000 25.0000
omega____ theta____ kappa____ phi______ frames
- -26.7345 179.0000 -180.0000 210

4 omega 81.00 116.20 0.4000 25.0000
omega____ theta____ kappa____ phi______ frames
- 26.8907 179.0000 -180.0000 88

5 omega -50.00 28.00 0.4000 25.0000
omega____ theta____ kappa____ phi______ frames
- 26.8907 -38.0000 -30.0000 195
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0500258000
_diffrn_orient_matrix_UB_12      0.0227943000
_diffrn_orient_matrix_UB_13      -0.0017868000
_diffrn_orient_matrix_UB_21      -0.0019765000
_diffrn_orient_matrix_UB_22      0.0003289000
_diffrn_orient_matrix_UB_23      0.0365493000
_diffrn_orient_matrix_UB_31      0.0483253000
_diffrn_orient_matrix_UB_32      0.0359538000
_diffrn_orient_matrix_UB_33      0.0157538000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance Mo X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23031
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.8627
_diffrn_reflns_theta_min         2.4399
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90794
_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    1.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     987
_refine_ls_number_reflns         12719
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0796
_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^)+(0.1580P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2109
_refine_ls_wR_factor_ref         0.2245
_reflns_number_gt                10758
_reflns_number_total             12719
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc14122h.txt
_cod_data_source_block           TPEDMesB
_cod_original_cell_volume        3347.44(13)
_cod_database_code               7106951