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_4037621
_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         'C34 H28 O2 Si'
_chemical_formula_sum            'C34 H28 O2 Si'
_chemical_formula_weight         496.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 112.6927(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.48162(16)
_cell_length_b                   25.1927(3)
_cell_length_c                   10.92227(18)
_cell_measurement_reflns_used    9213
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.3930
_cell_measurement_theta_min      3.5360
_cell_volume                     2660.87(8)
_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      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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      8.00  88.00   0.50    0.50    --    0.00  38.00 -30.00  160
  2  \w    -22.00   6.00   0.50    0.50    --    0.00 -57.00-180.00   56
  3  \w     -8.00  92.00   0.50    0.95    --    5.00  72.00-180.00  200
  4  \w    -68.00 -42.00   0.50    0.95    --  -98.80  72.00 120.00   52
  5  \w   -156.00 -90.00   0.50    0.95    --  -98.80 -57.00 -30.00  132
  6  \w   -104.00 -47.00   0.50    0.95    --  -98.80  72.00  60.00  114
  7  \w   -103.00 -78.00   0.50    0.95    --  -98.80  72.00 150.00   50
  8  \w   -185.00-101.00   0.50    0.95    --  -98.80 -38.00 -90.00  168
  9  \w   -110.00 -19.00   0.50    0.95    --  -98.80  57.00  60.00  182
 10  \w    -71.00  -9.00   0.50    0.95    --  -98.80  72.00 150.00  124
 11  \w   -111.00 -25.00   0.50    0.95    --  -98.80  72.00-180.00  172
 12  \w    -94.00 -56.00   0.50    0.95    --  -98.80  72.00  90.00   76
 13  \w   -106.00 -81.00   0.50    0.95    --  -98.80  72.00 120.00   50
 14  \w   -185.00 -85.00   0.50    0.95    --  -98.80 -57.00 -60.00  200
;
_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      0.0952499000
_diffrn_orient_matrix_UB_12      0.0350071000
_diffrn_orient_matrix_UB_13      0.1143889000
_diffrn_orient_matrix_UB_21      -0.0721624000
_diffrn_orient_matrix_UB_22      0.0500707000
_diffrn_orient_matrix_UB_23      -0.0765250000
_diffrn_orient_matrix_UB_31      -0.1053779000
_diffrn_orient_matrix_UB_32      -0.0025811000
_diffrn_orient_matrix_UB_33      0.0665812000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14642
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.065
_diffrn_reflns_theta_max         67.065
_diffrn_reflns_theta_min         3.509
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    1.000
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78640
_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    1.240
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4690
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0346
_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^)+(0.0367P)^2^+1.2211P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0907
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4271
_reflns_number_total             4690
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo9b02383_si_004.cif
_cod_data_source_block           ome
_cod_database_code               4037621
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.924
_shelx_estimated_absorpt_t_min   0.907
_reflns_odcompleteness_completeness 98.49
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C008(H008), C00B(H00B), C00D(H00D), C00F(H00F), C00H(H00H), C00I(H00I),
 C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V),
 C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z)
2.b Idealised Me refined as rotating group:
 C010(H01A,H01B,H01C), C011(H01D,H01E,H01F)
;
_shelx_res_checksum              73482
_shelx_hkl_checksum              53238
_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 1.390
_oxdiff_exptl_absorpt_empirical_full_min 0.797