Intermolecular peripheral 2,5-bipyridyl interactions by cyclization of 1,1′-silanylene unit of 2,3,4,5-aryl substituted siloles: enhanced thermal stability, high charge carrier mobility, and their application to electron transporting layers for OLEDs
Son, Ho-Jin; Han, Won-Sik; Wee, Kyung Ryang; Lee, Su-Hyun; Hwang, Ah-Reum; Kwon, Soonnam; Cho, Dae Won; Suh, Il-Hwan; Kang, Sang Ook; Journal of Materials Chemistry 19 (2009) 8964–; doi:10.1039/b915214h

data_7215643
_publ_section_title
;
 Intermolecular peripheral 2,5-bipyridyl interactions by cyclization of
 1,1&#x2032;-silanylene unit of 2,3,4,5-aryl substituted siloles: enhanced
 thermal stability, high charge carrier mobility, and their application to
 electron transporting layers for OLEDs
;
_journal_issue                   47
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              8964
_journal_paper_doi               10.1039/b915214h
_journal_volume                  19
_journal_year                    2009
_chemical_formula_moiety         'C40 H32 N4 Si'
_chemical_formula_sum            'C40 H32 N4 Si'
_chemical_formula_weight         596.79
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.596(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.862(5)
_cell_length_b                   12.213(3)
_cell_length_c                   10.898(2)
_cell_measurement_reflns_used    1963
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.974
_cell_measurement_theta_min      2.586
_cell_volume                     3154.9(12)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15594
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  0.9762
_exptl_absorpt_correction_T_min  0.9563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.0006(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3915
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0495
_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 w=1/[\s^2^(Fo^2^)+(0.0641P)^2^+1.5756P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1536
_reflns_number_gt                2130
_reflns_number_total             3915
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b915214h.txt
_cod_data_source_block           3-Cy5
_cod_original_cell_volume        3155.1(12)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7215643