Tetraphenylbenzosilole: An AIE Building Block for Deep-blue Emitters with High Performance in Non-doped Spin-coating OLEDs.
Feng, Weiqiang; Su, Qiang; Ma, Yao; Dzolic, Zoran; Huang, Fei; Wang, Zhiming; Chen, Shuming; Tang, Ben Zhong; The Journal of organic chemistry  (2019) –; doi:10.1021/acs.joc.9b02383

data_4037622
_publ_section_title
;
 Tetraphenylbenzosilole: An AIE Building Block for Deep-blue Emitters with
 High Performance in Non-doped Spin-coating OLEDs.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.9b02383
_journal_year                    2019
_chemical_formula_moiety         'C40 H40 Si'
_chemical_formula_sum            'C40 H40 Si'
_chemical_formula_weight         548.81
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-09-10T22:14:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                99.791(2)
_cell_angle_beta                 101.600(2)
_cell_angle_gamma                99.044(2)
_cell_formula_units_Z            4
_cell_length_a                   11.3399(3)
_cell_length_b                   13.8595(4)
_cell_length_c                   22.0282(6)
_cell_measurement_reflns_used    11176
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      73.482
_cell_measurement_theta_min      4.072
_cell_volume                     3275.62(16)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1048513
_diffrn_orient_matrix_UB_12      -0.0673333
_diffrn_orient_matrix_UB_13      -0.0530979
_diffrn_orient_matrix_UB_21      -0.0281614
_diffrn_orient_matrix_UB_22      0.0923379
_diffrn_orient_matrix_UB_23      -0.0260418
_diffrn_orient_matrix_UB_31      0.0907412
_diffrn_orient_matrix_UB_32      -0.013569
_diffrn_orient_matrix_UB_33      -0.0427917
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            34809
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.878
_diffrn_reflns_theta_min         3.301
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         12491
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0649P)^2^+1.3514P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1462
_reflns_Friedel_coverage         0
_reflns_number_gt                9727
_reflns_number_total             12491
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo9b02383_si_002.cif
_cod_data_source_block           sisstbu
_cod_database_code               4037622