Emission enhancement and color adjustment of silicon-cored structure in tetraphenyl benzene with aggregation-enhanced emission
Hua Wang; Yan Liang; Huanling Xie; Linglong Feng; Haifeng Lu; Shengyu Feng; Journal of Materials Chemistry C 2 (2014) 5601–5606; doi:10.1039/C4TC00570H

data_7233752
_publ_section_title
;
 Emission enhancement and color adjustment of silicon-cored structure in
 tetraphenyl benzene with aggregation-enhanced emission
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              5601
_journal_page_last               5606
_journal_paper_doi               10.1039/C4TC00570H
_journal_volume                  2
_journal_year                    2014
_chemical_formula_moiety         'C72 H52 Si'
_chemical_formula_sum            'C72 H52 Si'
_chemical_formula_weight         945.23
_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                84.703(6)
_cell_angle_beta                 79.983(6)
_cell_angle_gamma                64.604(6)
_cell_formula_units_Z            2
_cell_length_a                   11.607(4)
_cell_length_b                   12.911(4)
_cell_length_c                   19.928(7)
_cell_measurement_reflns_used    2744
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.17
_cell_measurement_theta_min      2.35
_cell_volume                     2656.1(16)
_computing_data_reduction        'SAINT v7.23A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13306
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.96
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             996
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         9270
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.096
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0615P)^2^+0.7872P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1560
_reflns_number_gt                5873
_reflns_number_total             9270
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1000003.cif
_cod_data_source_block           PCOD1000003
_cod_original_cell_volume        2656.3(15)
_cod_database_code               7233752
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C11A \\sim C11B \\sim C16B \\sim C15A \\sim C15B \\sim C16A \\sim C14B \\sim
C14A \\sim C13B \\sim C13A \\sim C12A \\sim C12B \\sim C9: within 1.7A with
sigma of 0.005 and sigma for terminal atoms of 0.08
3. Others
 Fixed Sof: C11B(0.5) C12A(0.5) H12A(0.5) C13B(0.5) H13A(0.5) C14B(0.5)
 H14A(0.5) C15A(0.5) H15A(0.5) C16B(0.5) H16B(0.5) C11A(0.5) C12B(0.5)
 H12B(0.5) C13A(0.5) H13C(0.5) C14A(0.5) H13B(0.5) C15B(0.5) H14B(0.5)
 C16A(0.5) H16A(0.5)
4.a Riding coordinates:
 C12A(H12A,C13B), C12A(H13A,C14B), C12A(H14A,C15A), C12A(H15A,C16B),
 C12A(H16B), C12B(H12B,C13A), C12B(H13C,C14A), C12B(H13B,C15B), C12B(H14B,C16A),
  C12B(H16A)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C14(H14), C20(H20), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28),
 C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
  C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43),
 C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C52(H52),
  C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C59(H59), C60(H60),
 C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C67(H67), C69(H69),
  C104(H104)
;