Rational bridging affording luminogen with AIE features and high field effect mobility
Lifang Zhao; Yiliu Lin; Tong Liu; Hongxiang Li; Yu Xiong; Wang Zhang Yuan; Herman H.-Y. Sung; Ian D. Williams; Yongming Zhang; Ben Zhong Tang; Journal of Materials Chemistry C 3 (2015) 4903–4909; doi:10.1039/C5TC00633C

data_7234250
_publ_section_title
;
 Rational bridging affording luminogen with AIE features and high field
 effect mobility
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              4903
_journal_page_last               4909
_journal_paper_doi               10.1039/C5TC00633C
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C74 H56 N4'
_chemical_formula_sum            'C74 H56 N4'
_chemical_formula_weight         1001.23
_chemical_name_common            4TPAE
_chemical_name_systematic
4,4',4'',4'''-(ethene-1,1,2,2-tetrayl)tetrakis(N,N-diphenylaniline)
_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     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                94.179(17)
_cell_angle_beta                 95.469(14)
_cell_angle_gamma                108.415(19)
_cell_formula_units_Z            2
_cell_length_a                   10.6440(18)
_cell_length_b                   14.262(4)
_cell_length_c                   18.828(3)
_cell_measurement_reflns_used    697
_cell_measurement_temperature    173
_cell_measurement_theta_max      71.703
_cell_measurement_theta_min      4.2551
_cell_volume                     2683.4(10)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_molecular_graphics
;
OLEX2: a complete structure solution, refinement and analysis program. 
Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_publication_material
;
OLEX2: a complete structure solution, refinement and analysis program.
Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
A short history of SHELX (Sheldrick, 2007)/Bruker
;
_diffrn_ambient_temperature      173.0
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 15.9578
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_details
;
1 omega   46.00   83.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -50.0000 -150.0000 37

2 omega -118.00  -55.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
-      -64.0000  -50.0000  -30.0000 63

3 omega   33.00   70.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
-        0.0000   77.0000  150.0000 37

4 omega -112.00  -18.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
-      -55.0000  125.0000 -120.0000 94

5 omega  -68.00   17.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
-      -55.0000   43.0000   87.0000 85

6 omega -124.00  -25.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
-      -55.0000  -77.0000  120.0000 99

7 omega  -82.00    0.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
-      -64.0000   50.0000  -90.0000 82

8 omega   88.00  174.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000   50.0000  -60.0000 86

9 omega   37.00   68.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000  -30.0000 31

10 omega   44.00   71.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000   30.0000 27

11 omega   37.00   64.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000    0.0000 27

12 omega   47.00   74.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -50.0000   30.0000 27

13 omega   87.00  178.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000   25.0000 -120.0000 91

14 omega   37.00   71.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000  -90.0000 34

15 omega   37.00   71.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000  -60.0000 34

16 omega   42.00  107.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -90.0000   -7.0000 65

17 omega   40.00   65.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -92.0000 -157.0000 25
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_orient_matrix_UB_11      -0.1392754
_diffrn_orient_matrix_UB_12      -0.0476696
_diffrn_orient_matrix_UB_13      -0.0431616
_diffrn_orient_matrix_UB_21      -0.0091425
_diffrn_orient_matrix_UB_22      0.10414
_diffrn_orient_matrix_UB_23      -0.0094322
_diffrn_orient_matrix_UB_31      0.0644902
_diffrn_orient_matrix_UB_32      0.0006088
_diffrn_orient_matrix_UB_33      -0.0698971
_diffrn_radiation_monochromator  graphite
_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  0.1467
_diffrn_reflns_av_sigmaI/netI    0.3245
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13790
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.00
_diffrn_reflns_theta_min         3.29
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_exptl_absorpt_coefficient_mu    0.550
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.78026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1056
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'solvent diffusion and evaporation'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         8815
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.2160
_refine_ls_R_factor_gt           0.0606
_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 
 [0.00000+1.00000exp(4.70(sin\q/\l)^2^)]/ 
   [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0130P)^2^+0.0000sin\q/\l] 
 where P = 0.33333Fo^2^ + 0.66667Fc^2^ 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1574
_reflns_number_gt                2351
_reflns_number_total             8815
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2015-3-4903.cif
_cod_data_source_block           1
_cod_original_cell_volume        2683.4(9)
_cod_database_code               7234250