#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/17/8101705.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_8101705
loop_
_publ_author_name
'E. Popowski'
'I. Rietz'
'H. Reinke'
'M. Köckerling'
_publ_contact_author
;
Eckhard Popowski
;
_publ_section_title
;
Crystal structure of 1,2-bis[bis(trimethylsilyl)amino]-1,2-dimethyl-
1,2-diphenyl-disilane, [{[(CH₃)₃Si]₂N}(CH₃)(C₆H₅)Si]₂
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              83
_journal_page_last               84
_journal_volume                  220
_journal_year                    2005
_chemical_formula_moiety         'C26 H52 N2 Si6'
_chemical_formula_sum            'C26 H52 N2 Si6'
_chemical_formula_weight         561.24
_chemical_melting_point          410
_chemical_name_systematic
; 
 1,2-bis[bis(trimethylsilyl)amino]-1,2-dimethyl-1,2-diphenyl-disilane 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.94(1)
_cell_angle_beta                 78.80(1)
_cell_angle_gamma                64.14(1)
_cell_formula_units_Z            2
_cell_length_a                   11.179(1)
_cell_length_b                   11.907(1)
_cell_length_c                   14.761(2)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.507
_cell_measurement_theta_min      5.585
_cell_volume                     1729.5(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker XSCANS'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device       'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_sigmaI/netI    0.1137
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5265
_diffrn_reflns_theta_full        22.79
_diffrn_reflns_theta_max         22.79
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_description       'part of prism'
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1331
_refine_ls_R_factor_gt           0.0683
_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)+(0.0696P)²+0.7179P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1486
_refine_ls_wR_factor_ref         0.1801
_reflns_number_gt                2597
_reflns_number_total             4434
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1439.cff
_cod_data_source_block           global
_cod_original_cell_volume        1729.5(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8101705
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.17421(17) 0.07119(15) 0.20627(11) 0.0475(5) Uani 1 2 i d . . .
Si2 Si 0.27208(18) -0.14173(16) 0.25017(12) 0.0520(5) Uani 1 2 i d . . .
Si3 Si 0.15001(19) 0.33338(16) 0.20457(12) 0.0564(5) Uani 1 2 i d . . .
Si4 Si 0.1861(2) 0.20818(18) 0.38195(12) 0.0671(6) Uani 1 2 i d . . .
Si5 Si 0.57048(19) -0.17687(18) 0.23626(13) 0.0623(6) Uani 1 2 i d . . .
Si6 Si 0.4761(2) -0.35658(17) 0.33111(13) 0.0666(6) Uani 1 2 i d . . .
N1 N 0.1732(5) 0.1987(4) 0.2665(3) 0.0466(12) Uani 1 2 i d . . .
N2 N 0.4376(5) -0.2192(4) 0.2716(3) 0.0502(13) Uani 1 2 i d . . .
C1 C 0.2470(7) 0.0617(6) 0.0788(4) 0.0667(19) Uani 1 2 i d . . .
H1A H 0.2117 0.1441 0.0569 0.100 Uiso 1 2 i calc R . .
H1B H 0.2222 0.0092 0.0457 0.100 Uiso 1 2 i calc R . .
H1C H 0.3442 0.0270 0.0688 0.100 Uiso 1 2 i calc R . .
C2 C 0.1421(7) -0.1538(6) 0.3480(5) 0.076(2) Uani 1 2 i d . . .
H2A H 0.1769 -0.2374 0.3678 0.114 Uiso 1 2 i calc R . .
H2B H 0.0597 -0.1346 0.3270 0.114 Uiso 1 2 i calc R . .
H2C H 0.1238 -0.0957 0.3990 0.114 Uiso 1 2 i calc R . .
C3 C -0.0084(6) 0.0997(5) 0.2147(4) 0.0526(16) Uani 1 2 i d . . .
C4 C -0.1053(8) 0.1533(7) 0.2935(5) 0.084(2) Uani 1 2 i d . . .
H4A H -0.0801 0.1745 0.3446 0.101 Uiso 1 2 i calc R . .
C5 C -0.2409(8) 0.1773(8) 0.3000(6) 0.103(3) Uani 1 2 i d . . .
H5A H -0.3045 0.2123 0.3548 0.124 Uiso 1 2 i calc R . .
C6 C -0.2778(8) 0.1486(7) 0.2250(7) 0.100(3) Uani 1 2 i d . . .
H6A H -0.3681 0.1661 0.2278 0.120 Uiso 1 2 i calc R . .
C7 C -0.1853(9) 0.0949(8) 0.1461(6) 0.092(3) Uani 1 2 i d . . .
H7A H -0.2118 0.0744 0.0953 0.111 Uiso 1 2 i calc R . .
C8 C -0.0519(7) 0.0704(6) 0.1406(5) 0.074(2) Uani 1 2 i d . . .
H8A H 0.0108 0.0332 0.0857 0.089 Uiso 1 2 i calc R . .
C9 C 0.2631(7) -0.2269(5) 0.1465(4) 0.0535(16) Uani 1 2 i d . . .
C10 C 0.3732(7) -0.2815(6) 0.0728(5) 0.0690(19) Uani 1 2 i d . . .
H10A H 0.4521 -0.2737 0.0737 0.083 Uiso 1 2 i calc R . .
C11 C 0.3690(9) -0.3472(7) -0.0018(5) 0.086(2) Uani 1 2 i d . . .
H11A H 0.4452 -0.3844 -0.0494 0.104 Uiso 1 2 i calc R . .
C12 C 0.2527(10) -0.3575(7) -0.0059(6) 0.094(3) Uani 1 2 i d . . .
H12A H 0.2496 -0.4008 -0.0565 0.112 Uiso 1 2 i calc R . .
C13 C 0.1424(10) -0.3046(8) 0.0639(6) 0.091(3) Uani 1 2 i d . . .
H13A H 0.0636 -0.3118 0.0613 0.109 Uiso 1 2 i calc R . .
C14 C 0.1465(7) -0.2393(6) 0.1398(5) 0.073(2) Uani 1 2 i d . . .
H14A H 0.0698 -0.2032 0.1870 0.087 Uiso 1 2 i calc R . .
C15 C 0.3160(7) 0.3205(6) 0.1384(5) 0.077(2) Uani 1 2 i d . . .
H15A H 0.3609 0.2449 0.0982 0.115 Uiso 1 2 i calc R . .
H15B H 0.3719 0.3185 0.1808 0.115 Uiso 1 2 i calc R . .
H15C H 0.3007 0.3913 0.1020 0.115 Uiso 1 2 i calc R . .
C16 C 0.0689(8) 0.4826(6) 0.2810(5) 0.086(2) Uani 1 2 i d . . .
H16A H -0.0173 0.4928 0.3163 0.129 Uiso 1 2 i calc R . .
H16B H 0.0558 0.5520 0.2434 0.129 Uiso 1 2 i calc R . .
H16C H 0.1268 0.4792 0.3222 0.129 Uiso 1 2 i calc R . .
C17 C 0.0315(7) 0.3627(6) 0.1242(5) 0.082(2) Uani 1 2 i d . . .
H17A H 0.0648 0.2905 0.0817 0.124 Uiso 1 2 i calc R . .
H17B H 0.0258 0.4339 0.0903 0.124 Uiso 1 2 i calc R . .
H17C H -0.0569 0.3788 0.1592 0.124 Uiso 1 2 i calc R . .
C18 C 0.2314(9) 0.0572(7) 0.4368(4) 0.102(3) Uani 1 2 i d . . .
H18A H 0.3156 -0.0053 0.4016 0.152 Uiso 1 2 i calc R . .
H18B H 0.1610 0.0313 0.4382 0.152 Uiso 1 2 i calc R . .
H18C H 0.2412 0.0676 0.4988 0.152 Uiso 1 2 i calc R . .
C19 C 0.3199(8) 0.2584(8) 0.3908(5) 0.098(3) Uani 1 2 i d . . .
H19A H 0.4044 0.2023 0.3518 0.148 Uiso 1 2 i calc R . .
H19B H 0.3307 0.2571 0.4538 0.148 Uiso 1 2 i calc R . .
H19C H 0.2937 0.3418 0.3713 0.148 Uiso 1 2 i calc R . .
C20 C 0.0214(9) 0.3185(7) 0.4584(5) 0.111(3) Uani 1 2 i d . . .
H20A H -0.0479 0.2930 0.4541 0.166 Uiso 1 2 i calc R . .
H20B H -0.0046 0.4018 0.4388 0.166 Uiso 1 2 i calc R . .
H20C H 0.0324 0.3172 0.5214 0.166 Uiso 1 2 i calc R . .
C21 C 0.6401(9) -0.1577(9) 0.3363(5) 0.117(3) Uani 1 2 i d . . .
H21A H 0.5678 -0.0994 0.3829 0.175 Uiso 1 2 i calc R . .
H21B H 0.7064 -0.1268 0.3161 0.175 Uiso 1 2 i calc R . .
H21C H 0.6821 -0.2371 0.3616 0.175 Uiso 1 2 i calc R . .
C22 C 0.5201(7) -0.0282(7) 0.1787(6) 0.095(3) Uani 1 2 i d . . .
H22A H 0.4464 0.0380 0.2196 0.143 Uiso 1 2 i calc R . .
H22B H 0.4917 -0.0368 0.1230 0.143 Uiso 1 2 i calc R . .
H22C H 0.5960 -0.0086 0.1638 0.143 Uiso 1 2 i calc R . .
C23 C 0.7129(7) -0.2911(7) 0.1461(5) 0.100(3) Uani 1 2 i d . . .
H23A H 0.6778 -0.3016 0.0941 0.151 Uiso 1 2 i calc R . .
H23B H 0.7547 -0.3702 0.1719 0.151 Uiso 1 2 i calc R . .
H23C H 0.7791 -0.2600 0.1262 0.151 Uiso 1 2 i calc R . .
C24 C 0.4125(10) -0.3166(8) 0.4583(5) 0.114(3) Uani 1 2 i d . . .
H24A H 0.4486 -0.2640 0.4788 0.171 Uiso 1 2 i calc R . .
H24B H 0.4410 -0.3920 0.4902 0.171 Uiso 1 2 i calc R . .
H24D H 0.3150 -0.2732 0.4716 0.171 Uiso 1 2 i calc R . .
C25 C 0.4061(9) -0.4586(7) 0.2917(6) 0.113(3) Uani 1 2 i d . . .
H25A H 0.4388 -0.4792 0.2262 0.169 Uiso 1 2 i calc R . .
H25D H 0.3086 -0.4152 0.3050 0.169 Uiso 1 2 i calc R . .
H25B H 0.4346 -0.5339 0.3236 0.169 Uiso 1 2 i calc R . .
C26 C 0.6596(8) -0.4598(8) 0.3170(7) 0.134(4) Uani 1 2 i d . . .
H26D H 0.6992 -0.4841 0.2524 0.201 Uiso 1 2 i calc R . .
H26A H 0.6726 -0.5330 0.3501 0.201 Uiso 1 2 i calc R . .
H26B H 0.7026 -0.4159 0.3410 0.201 Uiso 1 2 i calc R . .
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 C1 111.6(2) . .
N1 Si1 C3 108.2(2) . .
C1 Si1 C3 105.6(3) . .
N1 Si1 Si2 123.90(17) . .
C1 Si1 Si2 105.4(2) . .
C3 Si1 Si2 100.39(19) . .
N2 Si2 C2 111.6(3) . .
N2 Si2 C9 108.3(3) . .
C2 Si2 C9 104.4(3) . .
N2 Si2 Si1 123.61(17) . .
C2 Si2 Si1 106.6(2) . .
C9 Si2 Si1 100.29(19) . .
N1 Si3 C15 110.8(3) . .
N1 Si3 C17 112.7(3) . .
C15 Si3 C17 109.5(3) . .
N1 Si3 C16 113.4(3) . .
C15 Si3 C16 106.9(3) . .
C17 Si3 C16 103.1(3) . .
N1 Si4 C18 113.5(3) . .
N1 Si4 C19 110.4(3) . .
C18 Si4 C19 106.8(4) . .
N1 Si4 C20 112.6(3) . .
C18 Si4 C20 104.0(4) . .
C19 Si4 C20 109.2(4) . .
N2 Si5 C22 113.8(3) . .
N2 Si5 C21 111.2(3) . .
C22 Si5 C21 106.7(4) . .
N2 Si5 C23 113.2(3) . .
C22 Si5 C23 102.5(4) . .
C21 Si5 C23 108.9(4) . .
N2 Si6 C26 114.2(3) . .
N2 Si6 C25 113.1(3) . .
C26 Si6 C25 104.2(4) . .
N2 Si6 C24 110.4(3) . .
C26 Si6 C24 105.1(4) . .
C25 Si6 C24 109.4(4) . .
Si4 N1 Si1 126.8(3) . .
Si4 N1 Si3 116.7(2) . .
Si1 N1 Si3 116.5(2) . .
Si5 N2 Si2 126.6(3) . .
Si5 N2 Si6 116.4(3) . .
Si2 N2 Si6 116.9(3) . .
C4 C3 C8 116.3(6) . .
C4 C3 Si1 121.8(5) . .
C8 C3 Si1 121.9(5) . .
C3 C4 C5 122.4(7) . .
C6 C5 C4 118.7(7) . .
C7 C6 C5 120.9(8) . .
C6 C7 C8 120.1(7) . .
C7 C8 C3 121.7(7) . .
C10 C9 C14 116.1(6) . .
C10 C9 Si2 121.6(5) . .
C14 C9 Si2 122.3(5) . .
C11 C10 C9 122.0(7) . .
C12 C11 C10 120.1(8) . .
C13 C12 C11 119.8(7) . .
C12 C13 C14 120.2(8) . .
C13 C14 C9 121.6(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 N1 1.769(4) .
Si1 C1 1.884(6) .
Si1 C3 1.897(6) .
Si1 Si2 2.416(2) .
Si2 N2 1.762(5) .
Si2 C2 1.892(6) .
Si2 C9 1.894(6) .
Si3 N1 1.775(5) .
Si3 C15 1.864(6) .
Si3 C17 1.864(7) .
Si3 C16 1.877(6) .
Si4 N1 1.747(4) .
Si4 C18 1.859(7) .
Si4 C19 1.864(7) .
Si4 C20 1.878(8) .
Si5 N2 1.753(5) .
Si5 C22 1.853(7) .
Si5 C21 1.858(7) .
Si5 C23 1.873(7) .
Si6 N2 1.764(5) .
Si6 C26 1.846(8) .
Si6 C25 1.859(7) .
Si6 C24 1.865(7) .
C3 C4 1.366(8) .
C3 C8 1.388(8) .
C4 C5 1.398(10) .
C5 C6 1.352(10) .
C6 C7 1.348(10) .
C7 C8 1.375(9) .
C9 C10 1.389(8) .
C9 C14 1.396(8) .
C10 C11 1.382(8) .
C11 C12 1.370(10) .
C12 C13 1.354(10) .
C13 C14 1.394(9) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653872
