#------------------------------------------------------------------------------
#$Date: 2019-11-17 13:48:22 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230268 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/69/7056900.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_7056900
loop_
_publ_author_name
'Yuan, Shifang'
'Wang, Lijing'
'Huang, Chuanbing'
'Niu, Chunxia'
'Xiang, Kai'
'Xu, Caihong'
'Solan, Gregory A.'
'Ma, Hongwei'
'Sun, Wen-Hua'
_publ_section_title
;
 Azasilicon-bridged heterocyclic arylamines: syntheses, structures and
 photophysical properties
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3102
_journal_paper_doi               10.1039/C7NJ03876C
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C44 H56 N2 Si2'
_chemical_formula_weight         669.08
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-01-06 deposited with the CCDC.
2018-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                82.68(5)
_cell_angle_beta                 76.62(7)
_cell_angle_gamma                69.13(7)
_cell_formula_units_Z            1
_cell_length_a                   8.234(7)
_cell_length_b                   9.416(6)
_cell_length_c                   13.972(11)
_cell_measurement_reflns_used    2283
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.094
_cell_measurement_theta_min      2.321
_cell_volume                     983.5(14)
_computing_cell_refinement       'Apex2 (Bruker 2009)'
_computing_data_collection       'Apex2 (Bruker 2009)'
_computing_data_reduction        'Apex2 (Bruker 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Apex2 (Bruker 2009)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.834
_diffrn_measurement_device_type  'Bruker ApexII CCD'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0152
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.931
_diffrn_reflns_Laue_measured_fraction_max 0.834
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4116
_diffrn_reflns_point_group_measured_fraction_full 0.931
_diffrn_reflns_point_group_measured_fraction_max 0.834
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_min         2.703
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.1256 before and 0.0153 after correction.
The Ratio of minimum to maximum transmission is 0.2041.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_description       block
_exptl_crystal_F_000             362
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_exptl_transmission_factor_max   1.000
_exptl_transmission_factor_min   0.204
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3750
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1599P)²+1.0950P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2201
_refine_ls_wR_factor_ref         0.2512
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3140
_reflns_number_total             3750
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7nj03876c2.cif
_cod_data_source_block           1576205
_cod_depositor_comments
'Adding full bibliography for 7056899--7056909.cif.'
_cod_database_code               7056900
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.942
_shelx_estimated_absorpt_t_max   0.953
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Si1 Si 0.60369(10) 0.78059(8) 0.57410(6) 0.0262(3) Uani 1 1 d . .
N1 N 0.5167(3) 0.9150(3) 0.66675(17) 0.0249(5) Uani 1 1 d . .
C1 C 0.4258(3) 1.0600(3) 0.6255(2) 0.0233(6) Uani 1 1 d . .
C2 C 0.3068(4) 1.1818(3) 0.6930(2) 0.0262(6) Uani 1 1 d . .
C3 C 0.2813(4) 1.3353(4) 0.6674(2) 0.0365(7) Uani 1 1 d . .
H3 H 0.3463 1.3625 0.6077 0.044 Uiso 1 1 calc R U
C4 C 0.1614(5) 1.4487(4) 0.7284(3) 0.0449(9) Uani 1 1 d . .
H4 H 0.1469 1.5515 0.7104 0.054 Uiso 1 1 calc R U
C5 C 0.0636(5) 1.4100(4) 0.8155(3) 0.0490(9) Uani 1 1 d . .
H5 H -0.0191 1.4863 0.8565 0.059 Uiso 1 1 calc R U
C6 C 0.0879(5) 1.2592(5) 0.8421(3) 0.0447(9) Uani 1 1 d . .
H6 H 0.0221 1.2326 0.9017 0.054 Uiso 1 1 calc R U
C7 C 0.2091(4) 1.1457(4) 0.7815(2) 0.0360(7) Uani 1 1 d . .
H7 H 0.2249 1.0431 0.8008 0.043 Uiso 1 1 calc R U
C8 C 0.4436(3) 1.0709(3) 0.5251(2) 0.0233(6) Uani 1 1 d . .
C9 C 0.5873(4) 0.9043(3) 0.7541(2) 0.0299(7) Uani 1 1 d . .
C10 C 0.5334(5) 0.8188(4) 0.8378(2) 0.0385(8) Uani 1 1 d . .
C11 C 0.6033(6) 0.8121(5) 0.9214(3) 0.0563(11) Uani 1 1 d . .
H11 H 0.5700 0.7549 0.9778 0.068 Uiso 1 1 calc R U
C12 C 0.7165(6) 0.8850(6) 0.9238(3) 0.0649(13) Uani 1 1 d . .
H12 H 0.7567 0.8818 0.9821 0.078 Uiso 1 1 calc R U
C13 C 0.7742(6) 0.9651(6) 0.8396(3) 0.0576(11) Uani 1 1 d . .
H13 H 0.8552 1.0139 0.8411 0.069 Uiso 1 1 calc R U
C14 C 0.7129(4) 0.9736(4) 0.7533(2) 0.0369(7) Uani 1 1 d . .
C15 C 0.4093(5) 0.7321(4) 0.8401(2) 0.0419(8) Uani 1 1 d . .
H15 H 0.3597 0.7623 0.7795 0.050 Uiso 1 1 calc R U
C16 C 0.2530(6) 0.7648(5) 0.9292(3) 0.0593(11) Uani 1 1 d . .
H16A H 0.2980 0.7305 0.9895 0.089 Uiso 1 1 calc R U
H16B H 0.1745 0.7113 0.9240 0.089 Uiso 1 1 calc R U
H16C H 0.1881 0.8733 0.9303 0.089 Uiso 1 1 calc R U
C17 C 0.5106(7) 0.5602(5) 0.8398(3) 0.0599(11) Uani 1 1 d . .
H17A H 0.6058 0.5376 0.7821 0.090 Uiso 1 1 calc R U
H17B H 0.4301 0.5067 0.8382 0.090 Uiso 1 1 calc R U
H17C H 0.5600 0.5276 0.8988 0.090 Uiso 1 1 calc R U
C18 C 0.7933(5) 1.0510(4) 0.6625(3) 0.0426(8) Uani 1 1 d . .
H18 H 0.7420 1.0426 0.6069 0.051 Uiso 1 1 calc R U
C19 C 0.7512(7) 1.2202(5) 0.6759(4) 0.0674(13) Uani 1 1 d . .
H19A H 0.6255 1.2666 0.7026 0.101 Uiso 1 1 calc R U
H19B H 0.7819 1.2701 0.6127 0.101 Uiso 1 1 calc R U
H19C H 0.8193 1.2310 0.7209 0.101 Uiso 1 1 calc R U
C20 C 0.9941(5) 0.9722(6) 0.6360(3) 0.0587(11) Uani 1 1 d . .
H20A H 1.0460 0.9711 0.6918 0.088 Uiso 1 1 calc R U
H20B H 1.0438 1.0269 0.5802 0.088 Uiso 1 1 calc R U
H20C H 1.0201 0.8685 0.6191 0.088 Uiso 1 1 calc R U
C21 C 0.8344(5) 0.6566(4) 0.5781(3) 0.0470(9) Uani 1 1 d . .
H21A H 0.9136 0.7147 0.5546 0.070 Uiso 1 1 calc R U
H21B H 0.8680 0.5718 0.5364 0.070 Uiso 1 1 calc R U
H21C H 0.8424 0.6185 0.6453 0.070 Uiso 1 1 calc R U
C22 C 0.4610(6) 0.6606(4) 0.5870(3) 0.0453(9) Uani 1 1 d . .
H22A H 0.4912 0.5803 0.6374 0.068 Uiso 1 1 calc R U
H22B H 0.4802 0.6159 0.5247 0.068 Uiso 1 1 calc R U
H22C H 0.3373 0.7232 0.6055 0.068 Uiso 1 1 calc R U
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'
H H 0.0000 0.0000 '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'
Si Si 0.0817 0.0704 '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
N1 Si1 C8 92.78(13) . 2_676
N1 Si1 C21 112.15(17) . .
C8 Si1 C21 120.65(17) 2_676 .
N1 Si1 C22 110.11(16) . .
C8 Si1 C22 110.54(17) 2_676 .
C21 Si1 C22 109.4(2) . .
C1 N1 C9 120.2(2) . .
C1 N1 Si1 109.38(19) . .
C9 N1 Si1 125.18(19) . .
C8 C1 N1 116.0(2) . .
C8 C1 C2 124.9(3) . .
N1 C1 C2 118.8(2) . .
C7 C2 C3 117.9(3) . .
C7 C2 C1 120.3(3) . .
C3 C2 C1 121.7(3) . .
C4 C3 C2 121.2(3) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C5 C4 C3 119.8(3) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
C6 C5 C4 119.6(3) . .
C6 C5 H5 120.2 . .
C4 C5 H5 120.2 . .
C5 C6 C7 120.5(3) . .
C5 C6 H6 119.8 . .
C7 C6 H6 119.8 . .
C2 C7 C6 120.9(3) . .
C2 C7 H7 119.5 . .
C6 C7 H7 119.5 . .
C1 C8 C8 114.8(3) . 2_676
C1 C8 Si1 138.8(2) . 2_676
C8 C8 Si1 105.6(3) 2_676 2_676
C14 C9 C10 120.9(3) . .
C14 C9 N1 119.9(3) . .
C10 C9 N1 119.1(3) . .
C11 C10 C9 117.5(4) . .
C11 C10 C15 119.3(3) . .
C9 C10 C15 123.1(3) . .
C12 C11 C10 122.3(4) . .
C12 C11 H11 118.8 . .
C10 C11 H11 118.8 . .
C11 C12 C13 119.9(4) . .
C11 C12 H12 120.1 . .
C13 C12 H12 120.1 . .
C14 C13 C12 120.7(4) . .
C14 C13 H13 119.6 . .
C12 C13 H13 119.6 . .
C13 C14 C9 118.5(4) . .
C13 C14 C18 117.7(3) . .
C9 C14 C18 123.8(3) . .
C10 C15 C17 110.6(3) . .
C10 C15 C16 113.6(3) . .
C17 C15 C16 108.7(3) . .
C10 C15 H15 107.9 . .
C17 C15 H15 107.9 . .
C16 C15 H15 107.9 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C14 C18 C20 110.8(3) . .
C14 C18 C19 112.0(4) . .
C20 C18 C19 109.6(3) . .
C14 C18 H18 108.1 . .
C20 C18 H18 108.1 . .
C19 C18 H18 108.1 . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
Si1 C21 H21A 109.5 . .
Si1 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
Si1 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
Si1 C22 H22A 109.5 . .
Si1 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
Si1 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 N1 1.770(3) .
Si1 C8 1.843(3) 2_676
Si1 C21 1.851(4) .
Si1 C22 1.867(4) .
N1 C1 1.424(4) .
N1 C9 1.447(4) .
C1 C8 1.371(4) .
C1 C2 1.488(4) .
C2 C7 1.384(4) .
C2 C3 1.396(4) .
C3 C4 1.390(5) .
C3 H3 0.9400 .
C4 C5 1.380(6) .
C4 H4 0.9400 .
C5 C6 1.376(6) .
C5 H5 0.9400 .
C6 C7 1.391(5) .
C6 H6 0.9400 .
C7 H7 0.9400 .
C8 C8 1.480(5) 2_676
C8 Si1 1.843(3) 2_676
C9 C14 1.404(5) .
C9 C10 1.410(5) .
C10 C11 1.403(5) .
C10 C15 1.512(6) .
C11 C12 1.348(7) .
C11 H11 0.9400 .
C12 C13 1.396(7) .
C12 H12 0.9400 .
C13 C14 1.393(5) .
C13 H13 0.9400 .
C14 C18 1.516(5) .
C15 C17 1.534(6) .
C15 C16 1.542(5) .
C15 H15 0.9900 .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C16 H16C 0.9700 .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C17 H17C 0.9700 .
C18 C20 1.528(6) .
C18 C19 1.531(6) .
C18 H18 0.9900 .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C19 H19C 0.9700 .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C20 H20C 0.9700 .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C21 H21C 0.9700 .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C22 H22C 0.9700 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C8 Si1 N1 C1 10.9(2) 2_676 .
C21 Si1 N1 C1 135.8(2) . .
C22 Si1 N1 C1 -102.1(2) . .
C8 Si1 N1 C9 -143.2(2) 2_676 .
C21 Si1 N1 C9 -18.4(3) . .
C22 Si1 N1 C9 103.7(3) . .
C9 N1 C1 C8 147.4(3) . .
Si1 N1 C1 C8 -8.3(3) . .
C9 N1 C1 C2 -38.5(4) . .
Si1 N1 C1 C2 165.9(2) . .
C8 C1 C2 C7 138.4(3) . .
N1 C1 C2 C7 -35.1(4) . .
C8 C1 C2 C3 -37.6(4) . .
N1 C1 C2 C3 148.9(3) . .
C7 C2 C3 C4 -0.1(5) . .
C1 C2 C3 C4 176.0(3) . .
C2 C3 C4 C5 -0.8(6) . .
C3 C4 C5 C6 1.1(6) . .
C4 C5 C6 C7 -0.5(6) . .
C3 C2 C7 C6 0.7(5) . .
C1 C2 C7 C6 -175.4(3) . .
C5 C6 C7 C2 -0.4(6) . .
N1 C1 C8 C8 -0.3(4) . 2_676
C2 C1 C8 C8 -174.0(3) . 2_676
N1 C1 C8 Si1 -168.2(2) . 2_676
C2 C1 C8 Si1 18.1(5) . 2_676
C1 N1 C9 C14 -59.1(4) . .
Si1 N1 C9 C14 92.5(3) . .
C1 N1 C9 C10 123.3(3) . .
Si1 N1 C9 C10 -85.2(3) . .
C14 C9 C10 C11 3.0(5) . .
N1 C9 C10 C11 -179.4(3) . .
C14 C9 C10 C15 -175.2(3) . .
N1 C9 C10 C15 2.3(5) . .
C9 C10 C11 C12 0.7(6) . .
C15 C10 C11 C12 179.0(4) . .
C10 C11 C12 C13 -2.9(7) . .
C11 C12 C13 C14 1.4(7) . .
C12 C13 C14 C9 2.2(6) . .
C12 C13 C14 C18 -174.9(4) . .
C10 C9 C14 C13 -4.4(5) . .
N1 C9 C14 C13 178.0(3) . .
C10 C9 C14 C18 172.5(3) . .
N1 C9 C14 C18 -5.1(5) . .
C11 C10 C15 C17 -70.6(5) . .
C9 C10 C15 C17 107.6(4) . .
C11 C10 C15 C16 52.0(5) . .
C9 C10 C15 C16 -129.8(4) . .
C13 C14 C18 C20 58.4(5) . .
C9 C14 C18 C20 -118.5(4) . .
C13 C14 C18 C19 -64.4(5) . .
C9 C14 C18 C19 118.8(4) . .
