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_4037623
_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         'C32 H22 F2 Si'
_chemical_formula_sum            'C32 H22 F2 Si'
_chemical_formula_weight         472.58
_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     dual
_audit_creation_date             2018-12-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                81.981(2)
_cell_angle_beta                 79.040(2)
_cell_angle_gamma                82.220(2)
_cell_formula_units_Z            2
_cell_length_a                   7.20920(10)
_cell_length_b                   10.1801(2)
_cell_length_c                   17.1836(4)
_cell_measurement_reflns_used    8279
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.2710
_cell_measurement_theta_min      2.6950
_cell_volume                     1218.29(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_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      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w    -13.00  12.00   0.50    0.50    --    0.00 -72.00-120.00   50
  2  \w     23.00  89.00   0.50    0.50    --    0.00  57.00  60.00  132
  3  \w    -44.00 -17.00   0.50    0.50    --    0.00 -72.00-120.00   54
  4  \w    -14.00  18.00   0.50    0.50    --    0.00  57.00  60.00   64
  5  \w     -7.00  40.00   0.50    0.50    --    5.00  57.00 -90.00   94
  6  \w      0.00  72.00   0.50    0.50    --    5.00  38.00-150.00  144
  7  \w   -105.00 -41.00   0.50    0.50    --  -98.80  72.00   0.00  128
  8  \w    -61.00  -9.00   0.50    0.50    --  -98.80  38.00-150.00  104
  9  \w    -84.00 -47.00   0.50    0.50    --  -98.80  72.00 -90.00   74
 10  \w    -93.00  -9.00   0.50    0.50    --  -98.80  19.00   0.00  168
 11  \w   -109.00 -83.00   0.50    0.50    --  -98.80  72.00  60.00   52
 12  \w    -81.00 -27.00   0.50    0.50    --  -98.80  72.00-120.00  108
 13  \w    -70.00 -44.00   0.50    0.50    --  -98.80  72.00-180.00   52
 14  \w    -91.00 -65.00   0.50    0.50    --  -98.80  38.00-150.00   52
 15  \w   -110.00 -65.00   0.50    0.50    --  -98.80  72.00  30.00   90
 16  \w   -111.00 -78.00   0.50    0.50    --  -98.80  72.00-180.00   66
 17  \w    -63.00 -16.00   0.50    0.50    --  -98.80  72.00 150.00   94
 18  \w   -113.00 -59.00   0.50    0.50    --  -98.80  72.00 -30.00  108
 19  \w   -113.00 -67.00   0.50    0.50    --  -98.80  72.00 150.00   92
 20  \w   -109.00 -15.00   0.50    0.50    --  -98.80  72.00  90.00  188
 21  \w   -113.00 -46.00   0.50    0.50    --  -98.80  57.00  90.00  134
 22  \w    -38.00 -12.00   0.50    0.50    --  -98.80  57.00  90.00   52
 23  \w   -103.00 -39.00   0.50    0.50    --  -98.80  72.00-150.00  128
 24  \w   -183.00 -11.00   0.50    0.50    --  -98.80   0.00   0.00  344
;
_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      -0.0534555000
_diffrn_orient_matrix_UB_12      0.1363523000
_diffrn_orient_matrix_UB_13      0.0323514000
_diffrn_orient_matrix_UB_21      0.0202111000
_diffrn_orient_matrix_UB_22      0.0704404000
_diffrn_orient_matrix_UB_23      -0.0860702000
_diffrn_orient_matrix_UB_31      -0.2114554000
_diffrn_orient_matrix_UB_32      -0.0098995000
_diffrn_orient_matrix_UB_33      0.0002199000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10137
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.073
_diffrn_reflns_theta_max         67.073
_diffrn_reflns_theta_min         2.637
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    1.126
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       block
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4268
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0445P)^2^+0.5557P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0893
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4054
_reflns_number_total             4268
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo9b02383_si_003.cif
_cod_data_source_block           of
_cod_database_code               4037623
_shelx_shelxl_version_number     2018/3
_reflns_odcompleteness_completeness 98.05
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H),
 C00I(H00I), C00J(H00J), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O),
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00V(H00V),
 C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z)
;
_shelx_res_checksum              32464
_shelx_hkl_checksum              19183
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.285
_oxdiff_exptl_absorpt_empirical_full_min 0.782