#------------------------------------------------------------------------------
#$Date: 2019-11-14 11:02:27 +0200 (Thu, 14 Nov 2019) $
#$Revision: 227768 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/50/7235056.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7235056
loop_
_publ_author_name
'Huanhuan Li'
'Lijia Xu'
'Yuting Tang'
'Ye Tao'
'Shen Xu'
'Chao Zheng'
'Guichuan Xing'
'Xinhui Zhou'
'Wei Huang'
'Runfeng Chen'
_publ_section_title
;
 Direct silicon-nitrogen bonded host materials with enhanced sigma-pi
 conjugation for blue phosphorescent organic light-emitting diodes
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              10047
_journal_page_last               10052
_journal_paper_doi               10.1039/C6TC03877H
_journal_volume                  4
_journal_year                    2016
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C36 H26 N2 Si'
_chemical_formula_sum            'C36 H26 N2 Si'
_chemical_formula_weight         514.68
_chemical_melting_point          486
_chemical_name_common            di(9H-carbazol-9-yl)diphenylsilane
_chemical_name_systematic        DCzSi
_chemical_properties_physical    Hygroscopic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 111.629(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.382(4)
_cell_length_b                   9.215(2)
_cell_length_c                   21.897(5)
_cell_measurement_reflns_used    4734
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.985
_cell_measurement_theta_min      0.983
_cell_volume                     2697.7(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.1655
_diffrn_reflns_av_sigmaI/netI    0.1212
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12897
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  0.9851
_exptl_absorpt_correction_T_min  0.9829
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.0092(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4734
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0569
_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/[σ²(Fo²)+(0.0622P)²+0.4773P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1425
_refine_ls_wR_factor_ref         0.1529
_reflns_number_gt                3963
_reflns_number_total             4734
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-10047.cif
_cod_data_source_block           DCzSi
_cod_original_cell_volume        2697.7(11)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7235056
_solvent_exptl_crystal_recrystallization_method Dichloromethane
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.27277(15) 1.1947(2) 0.15007(9) 0.0440(5) Uani 1 1 d . . .
H1 H 0.2370 1.1819 0.1774 0.053 Uiso 1 1 calc R . .
C2 C 0.31331(16) 1.3287(2) 0.14462(10) 0.0512(5) Uani 1 1 d . . .
H2 H 0.3039 1.4070 0.1685 0.061 Uiso 1 1 calc R . .
C3 C 0.36743(18) 1.3486(2) 0.10448(10) 0.0566(6) Uani 1 1 d . . .
H3 H 0.3959 1.4386 0.1032 0.068 Uiso 1 1 calc R . .
C4 C 0.37961(16) 1.2370(2) 0.06653(10) 0.0522(5) Uani 1 1 d . . .
H4 H 0.4145 1.2516 0.0388 0.063 Uiso 1 1 calc R . .
C5 C 0.37468(15) 0.9198(3) -0.01004(9) 0.0535(5) Uani 1 1 d . . .
H5 H 0.4068 0.9856 -0.0279 0.064 Uiso 1 1 calc R . .
C6 C 0.36181(17) 0.7766(3) -0.03102(10) 0.0597(6) Uani 1 1 d . . .
H6 H 0.3846 0.7465 -0.0636 0.072 Uiso 1 1 calc R . .
C7 C 0.31519(18) 0.6778(3) -0.00373(10) 0.0573(6) Uani 1 1 d . . .
H7 H 0.3085 0.5818 -0.0178 0.069 Uiso 1 1 calc R . .
C8 C 0.27864(16) 0.7185(2) 0.04372(9) 0.0492(5) Uani 1 1 d . . .
H8 H 0.2475 0.6515 0.0616 0.059 Uiso 1 1 calc R . .
C9 C 0.28759(13) 1.07981(19) 0.11298(8) 0.0373(4) Uani 1 1 d . . .
C10 C 0.33875(13) 1.1007(2) 0.07021(8) 0.0408(4) Uani 1 1 d . . .
C11 C 0.33883(13) 0.9637(2) 0.03816(8) 0.0421(4) Uani 1 1 d . . .
C12 C 0.28963(14) 0.8636(2) 0.06422(8) 0.0409(4) Uani 1 1 d . . .
C13 C 0.32706(18) 0.9824(2) 0.30634(10) 0.0566(6) Uani 1 1 d . . .
H13 H 0.3613 0.9102 0.2935 0.068 Uiso 1 1 calc R . .
C14 C 0.3723(2) 1.0589(3) 0.36423(11) 0.0728(7) Uani 1 1 d . . .
H14 H 0.4380 1.0370 0.3907 0.087 Uiso 1 1 calc R . .
C15 C 0.3223(3) 1.1677(3) 0.38394(12) 0.0822(9) Uani 1 1 d . . .
H15 H 0.3546 1.2165 0.4233 0.099 Uiso 1 1 calc R . .
C16 C 0.2261(3) 1.2031(3) 0.34604(12) 0.0741(8) Uani 1 1 d . . .
H16 H 0.1926 1.2756 0.3593 0.089 Uiso 1 1 calc R . .
C17 C 0.0028(2) 1.2422(3) 0.22756(14) 0.0739(7) Uani 1 1 d . . .
H17 H 0.0079 1.3124 0.2591 0.089 Uiso 1 1 calc R . .
C18 C -0.0822(2) 1.2320(3) 0.17216(14) 0.0758(8) Uani 1 1 d . . .
H18 H -0.1348 1.2964 0.1659 0.091 Uiso 1 1 calc R . .
C19 C -0.09021(19) 1.1261(3) 0.12551(13) 0.0683(7) Uani 1 1 d . . .
H19 H -0.1489 1.1195 0.0887 0.082 Uiso 1 1 calc R . .
C20 C -0.01327(16) 1.0303(2) 0.13230(11) 0.0556(5) Uani 1 1 d . . .
H20 H -0.0197 0.9601 0.1005 0.067 Uiso 1 1 calc R . .
C21 C 0.22858(16) 1.0174(2) 0.26804(9) 0.0451(5) Uani 1 1 d . . .
C22 C 0.17873(19) 1.1291(2) 0.28712(10) 0.0551(5) Uani 1 1 d . . .
C23 C 0.08170(18) 1.1459(2) 0.23603(10) 0.0542(5) Uani 1 1 d . . .
C24 C 0.07441(16) 1.0409(2) 0.18788(9) 0.0461(5) Uani 1 1 d . . .
C25 C 0.29158(14) 0.7074(2) 0.21280(8) 0.0400(4) Uani 1 1 d . . .
C26 C 0.26552(17) 0.6251(2) 0.25770(9) 0.0526(5) Uani 1 1 d . . .
H26 H 0.2010 0.6315 0.2577 0.063 Uiso 1 1 calc R . .
C27 C 0.3340(2) 0.5342(3) 0.30214(10) 0.0660(7) Uani 1 1 d . . .
H27 H 0.3153 0.4806 0.3317 0.079 Uiso 1 1 calc R . .
C28 C 0.4294(2) 0.5230(3) 0.30272(11) 0.0702(8) Uani 1 1 d . . .
H28 H 0.4752 0.4611 0.3323 0.084 Uiso 1 1 calc R . .
C29 C 0.45722(16) 0.6035(3) 0.25941(11) 0.0648(7) Uani 1 1 d . . .
H29 H 0.5222 0.5969 0.2603 0.078 Uiso 1 1 calc R . .
C30 C 0.38930(15) 0.6939(2) 0.21465(10) 0.0488(5) Uani 1 1 d . . .
H30 H 0.4089 0.7468 0.1853 0.059 Uiso 1 1 calc R . .
C31 C 0.08690(14) 0.7464(2) 0.09802(9) 0.0421(4) Uani 1 1 d . . .
C32 C 0.03699(17) 0.6378(2) 0.11821(11) 0.0560(6) Uani 1 1 d . . .
H32 H 0.0637 0.6032 0.1611 0.067 Uiso 1 1 calc R . .
C33 C -0.0528(2) 0.5807(3) 0.07449(13) 0.0744(7) Uani 1 1 d . . .
H33 H -0.0862 0.5097 0.0887 0.089 Uiso 1 1 calc R . .
C34 C -0.09171(18) 0.6283(3) 0.01120(13) 0.0736(7) Uani 1 1 d . . .
H34 H -0.1519 0.5904 -0.0175 0.088 Uiso 1 1 calc R . .
C35 C -0.04252(17) 0.7320(3) -0.01031(11) 0.0651(7) Uani 1 1 d . . .
H35 H -0.0685 0.7625 -0.0538 0.078 Uiso 1 1 calc R . .
C36 C 0.04558(16) 0.7910(2) 0.03256(9) 0.0512(5) Uani 1 1 d . . .
H36 H 0.0780 0.8618 0.0175 0.061 Uiso 1 1 calc R . .
N1 N 0.25727(12) 0.93203(16) 0.11069(7) 0.0396(4) Uani 1 1 d . . .
N2 N 0.16478(12) 0.95920(17) 0.20631(7) 0.0419(4) Uani 1 1 d . . .
Si1 Si 0.19981(4) 0.83709(5) 0.15704(2) 0.03582(19) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C2 C1 C9 117.7(2) . .
C2 C1 H1 121.2 . .
C9 C1 H1 121.2 . .
C3 C2 C1 121.6(2) . .
C3 C2 H2 119.2 . .
C1 C2 H2 119.2 . .
C4 C3 C2 120.79(19) . .
C4 C3 H3 119.6 . .
C2 C3 H3 119.6 . .
C3 C4 C10 119.1(2) . .
C3 C4 H4 120.4 . .
C10 C4 H4 120.4 . .
C6 C5 C11 119.0(2) . .
C6 C5 H5 120.5 . .
C11 C5 H5 120.5 . .
C5 C6 C7 120.5(2) . .
C5 C6 H6 119.8 . .
C7 C6 H6 119.8 . .
C8 C7 C6 121.6(2) . .
C8 C7 H7 119.2 . .
C6 C7 H7 119.2 . .
C7 C8 C12 118.2(2) . .
C7 C8 H8 120.9 . .
C12 C8 H8 120.9 . .
C1 C9 C10 120.95(17) . .
C1 C9 N1 129.35(18) . .
C10 C9 N1 109.70(16) . .
C4 C10 C9 119.76(18) . .
C4 C10 C11 132.84(19) . .
C9 C10 C11 107.39(16) . .
C5 C11 C12 119.96(19) . .
C5 C11 C10 133.45(19) . .
C12 C11 C10 106.59(17) . .
C8 C12 C11 120.68(18) . .
C8 C12 N1 128.92(18) . .
C11 C12 N1 110.40(16) . .
C14 C13 C21 117.7(2) . .
C14 C13 H13 121.2 . .
C21 C13 H13 121.2 . .
C13 C14 C15 121.8(3) . .
C13 C14 H14 119.1 . .
C15 C14 H14 119.1 . .
C16 C15 C14 120.5(2) . .
C16 C15 H15 119.7 . .
C14 C15 H15 119.7 . .
C15 C16 C22 119.0(3) . .
C15 C16 H16 120.5 . .
C22 C16 H16 120.5 . .
C18 C17 C23 119.3(2) . .
C18 C17 H17 120.4 . .
C23 C17 H17 120.4 . .
C17 C18 C19 120.3(2) . .
C17 C18 H18 119.9 . .
C19 C18 H18 119.9 . .
C20 C19 C18 121.7(2) . .
C20 C19 H19 119.1 . .
C18 C19 H19 119.1 . .
C19 C20 C24 118.7(2) . .
C19 C20 H20 120.7 . .
C24 C20 H20 120.7 . .
C13 C21 C22 120.57(18) . .
C13 C21 N2 129.72(19) . .
C22 C21 N2 109.66(18) . .
C16 C22 C21 120.3(2) . .
C16 C22 C23 132.0(2) . .
C21 C22 C23 107.62(18) . .
C17 C23 C24 120.3(2) . .
C17 C23 C22 132.7(2) . .
C24 C23 C22 106.97(19) . .
C20 C24 C23 119.69(19) . .
C20 C24 N2 130.27(18) . .
C23 C24 N2 110.05(18) . .
C30 C25 C26 117.34(18) . .
C30 C25 Si1 122.56(16) . .
C26 C25 Si1 120.00(16) . .
C27 C26 C25 121.2(2) . .
C27 C26 H26 119.4 . .
C25 C26 H26 119.4 . .
C28 C27 C26 120.2(2) . .
C28 C27 H27 119.9 . .
C26 C27 H27 119.9 . .
C27 C28 C29 119.8(2) . .
C27 C28 H28 120.1 . .
C29 C28 H28 120.1 . .
C28 C29 C30 120.4(2) . .
C28 C29 H29 119.8 . .
C30 C29 H29 119.8 . .
C29 C30 C25 121.0(2) . .
C29 C30 H30 119.5 . .
C25 C30 H30 119.5 . .
C32 C31 C36 117.57(18) . .
C32 C31 Si1 121.44(14) . .
C36 C31 Si1 120.88(15) . .
C31 C32 C33 120.5(2) . .
C31 C32 H32 119.8 . .
C33 C32 H32 119.8 . .
C34 C33 C32 120.4(2) . .
C34 C33 H33 119.8 . .
C32 C33 H33 119.8 . .
C33 C34 C35 120.2(2) . .
C33 C34 H34 119.9 . .
C35 C34 H34 119.9 . .
C34 C35 C36 120.1(2) . .
C34 C35 H35 120.0 . .
C36 C35 H35 120.0 . .
C35 C36 C31 121.2(2) . .
C35 C36 H36 119.4 . .
C31 C36 H36 119.4 . .
C12 N1 C9 105.89(15) . .
C12 N1 Si1 122.87(13) . .
C9 N1 Si1 131.09(12) . .
C24 N2 C21 105.68(16) . .
C24 N2 Si1 127.04(13) . .
C21 N2 Si1 126.29(14) . .
N2 Si1 N1 109.74(8) . .
N2 Si1 C31 109.89(9) . .
N1 Si1 C31 107.34(8) . .
N2 Si1 C25 107.63(8) . .
N1 Si1 C25 109.08(9) . .
C31 Si1 C25 113.15(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.389(3) .
C1 C9 1.398(3) .
C1 H1 0.9300 .
C2 C3 1.384(3) .
C2 H2 0.9300 .
C3 C4 1.374(3) .
C3 H3 0.9300 .
C4 C10 1.401(3) .
C4 H4 0.9300 .
C5 C6 1.386(3) .
C5 C11 1.394(3) .
C5 H5 0.9300 .
C6 C7 1.390(3) .
C6 H6 0.9300 .
C7 C8 1.378(3) .
C7 H7 0.9300 .
C8 C12 1.401(3) .
C8 H8 0.9300 .
C9 C10 1.401(3) .
C9 N1 1.425(2) .
C10 C11 1.445(3) .
C11 C12 1.405(3) .
C12 N1 1.414(2) .
C13 C14 1.385(3) .
C13 C21 1.392(3) .
C13 H13 0.9300 .
C14 C15 1.392(4) .
C14 H14 0.9300 .
C15 C16 1.364(4) .
C15 H15 0.9300 .
C16 C22 1.395(3) .
C16 H16 0.9300 .
C17 C18 1.372(4) .
C17 C23 1.398(3) .
C17 H17 0.9300 .
C18 C19 1.386(4) .
C18 H18 0.9300 .
C19 C20 1.380(3) .
C19 H19 0.9300 .
C20 C24 1.396(3) .
C20 H20 0.9300 .
C21 C22 1.403(3) .
C21 N2 1.429(2) .
C22 C23 1.439(3) .
C23 C24 1.406(3) .
C24 N2 1.425(3) .
C25 C30 1.396(3) .
C25 C26 1.398(3) .
C25 Si1 1.8637(18) .
C26 C27 1.382(3) .
C26 H26 0.9300 .
C27 C28 1.372(4) .
C27 H27 0.9300 .
C28 C29 1.374(4) .
C28 H28 0.9300 .
C29 C30 1.380(3) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 C32 1.395(3) .
C31 C36 1.396(3) .
C31 Si1 1.8599(18) .
C32 C33 1.396(3) .
C32 H32 0.9300 .
C33 C34 1.362(4) .
C33 H33 0.9300 .
C34 C35 1.371(4) .
C34 H34 0.9300 .
C35 C36 1.381(3) .
C35 H35 0.9300 .
C36 H36 0.9300 .
N1 Si1 1.7599(16) .
N2 Si1 1.7561(16) .
