#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/06/7100605.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_7100605
loop_
_publ_author_name
'P. Lickiss'
'Nicholas Choi'
'Phindile C. Masangane'
'M. McPartlin'
'Guilaine L. Venezian'
_publ_section_title
;
Isolation and structure of a silicocationic species
with 1,3-aryl bridging between silicon atoms: a bis-silylated benzenium
ion or a bridging Ph group?
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b513203g
_journal_year                    2005
_chemical_formula_sum            'C41 H35 B F20 Si4'
_chemical_formula_weight         1030.86
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                69.726(5)
_cell_angle_beta                 69.678(7)
_cell_angle_gamma                83.481(7)
_cell_formula_units_Z            2
_cell_length_a                   12.4299(13)
_cell_length_b                   12.7886(10)
_cell_length_c                   15.7132(10)
_cell_measurement_temperature    223(2)
_cell_volume                     2197.1(3)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.558
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7100605
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 1.02112(12) 0.72783(12) 0.72215(10) 0.0551(4) Uani 1 1 d . . .
Si2 Si 0.91763(13) 0.60191(12) 0.67326(10) 0.0571(4) Uani 1 1 d . . .
Si3 Si 0.80466(13) 0.61700(13) 0.89100(10) 0.0609(4) Uani 1 1 d . . .
Si4 Si 0.77043(13) 0.80732(12) 0.71366(12) 0.0596(4) Uani 1 1 d . . .
C1 C 1.0813(5) 0.6592(5) 0.6097(4) 0.0780(19) Uani 1 1 d . . .
C2 C 1.1052(5) 0.7459(5) 0.5223(4) 0.0688(15) Uani 1 1 d . . .
H2 H 1.0486 0.7996 0.5122 0.083 Uiso 1 1 calc R . .
C3 C 1.2090(5) 0.7552(5) 0.4507(4) 0.0742(17) Uani 1 1 d . . .
H3 H 1.2232 0.8137 0.3919 0.089 Uiso 1 1 calc R . .
C4 C 1.2920(5) 0.6775(5) 0.4666(4) 0.0715(16) Uani 1 1 d . . .
H4 H 1.3644 0.6854 0.4188 0.086 Uiso 1 1 calc R . .
C5 C 1.2724(5) 0.5900(5) 0.5490(4) 0.0705(16) Uani 1 1 d . . .
H5 H 1.3289 0.5357 0.5570 0.085 Uiso 1 1 calc R . .
C6 C 1.1693(5) 0.5817(5) 0.6206(4) 0.0780(18) Uani 1 1 d . . .
H6 H 1.1568 0.5223 0.6788 0.094 Uiso 1 1 calc R . .
C0 C 0.8686(4) 0.6881(4) 0.7546(3) 0.0476(11) Uani 1 1 d . . .
C1A C 1.1009(5) 0.6486(6) 0.8040(5) 0.100(2) Uani 1 1 d . . .
H1A1 H 1.0795 0.5704 0.8286 0.150 Uiso 1 1 calc R . .
H1A2 H 1.0824 0.6771 0.8571 0.150 Uiso 1 1 calc R . .
H1A3 H 1.1826 0.6567 0.7692 0.150 Uiso 1 1 calc R . .
C2A C 0.9290(6) 0.4497(5) 0.7259(5) 0.089(2) Uani 1 1 d . . .
H2A1 H 0.8534 0.4181 0.7661 0.133 Uiso 1 1 calc R . .
H2A2 H 0.9788 0.4333 0.7646 0.133 Uiso 1 1 calc R . .
H2A3 H 0.9606 0.4175 0.6749 0.133 Uiso 1 1 calc R . .
C2B C 0.8580(6) 0.6290(6) 0.5745(5) 0.100(2) Uani 1 1 d . . .
H2B1 H 0.7830 0.5941 0.6001 0.150 Uiso 1 1 calc R . .
H2B2 H 0.9089 0.5983 0.5264 0.150 Uiso 1 1 calc R . .
H2B3 H 0.8511 0.7087 0.5453 0.150 Uiso 1 1 calc R . .
C3A C 0.8618(6) 0.4751(5) 0.9381(4) 0.095(2) Uani 1 1 d . . .
H3A1 H 0.8344 0.4232 0.9174 0.143 Uiso 1 1 calc R . .
H3A2 H 0.8357 0.4508 1.0078 0.143 Uiso 1 1 calc R . .
H3A3 H 0.9450 0.4775 0.9137 0.143 Uiso 1 1 calc R . .
C3B C 0.8396(6) 0.7056(6) 0.9523(4) 0.097(2) Uani 1 1 d . . .
H3B1 H 0.7690 0.7295 0.9918 0.145 Uiso 1 1 calc R . .
H3B2 H 0.8836 0.7705 0.9041 0.145 Uiso 1 1 calc R . .
H3B3 H 0.8842 0.6625 0.9924 0.145 Uiso 1 1 calc R . .
C3C C 0.6467(5) 0.5977(5) 0.9330(4) 0.0830(18) Uani 1 1 d . . .
H3C1 H 0.6198 0.5565 1.0013 0.125 Uiso 1 1 calc R . .
H3C2 H 0.6277 0.5566 0.8985 0.125 Uiso 1 1 calc R . .
H3C3 H 0.6100 0.6700 0.9211 0.125 Uiso 1 1 calc R . .
C4C C 0.6390(5) 0.7515(4) 0.7131(4) 0.0721(16) Uani 1 1 d . . .
H4C1 H 0.5727 0.7670 0.7622 0.108 Uiso 1 1 calc R . .
H4C2 H 0.6461 0.6716 0.7262 0.108 Uiso 1 1 calc R . .
H4C3 H 0.6296 0.7868 0.6506 0.108 Uiso 1 1 calc R . .
C4A C 0.8380(5) 0.9070(5) 0.5881(4) 0.0800(18) Uani 1 1 d . . .
H4A1 H 0.7799 0.9567 0.5680 0.120 Uiso 1 1 calc R . .
H4A2 H 0.8714 0.8651 0.5442 0.120 Uiso 1 1 calc R . .
H4A3 H 0.8976 0.9503 0.5876 0.120 Uiso 1 1 calc R . .
C4B C 0.7289(6) 0.8963(5) 0.7924(5) 0.095(2) Uani 1 1 d . . .
H4B1 H 0.6829 0.8527 0.8568 0.143 Uiso 1 1 calc R . .
H4B2 H 0.6846 0.9592 0.7667 0.143 Uiso 1 1 calc R . .
H4B3 H 0.7974 0.9233 0.7946 0.143 Uiso 1 1 calc R . .
B1 B 0.3293(4) 1.1363(4) 0.7559(3) 0.0348(10) Uani 1 1 d . . .
C11 C 0.1884(4) 1.1419(3) 0.7769(3) 0.0399(10) Uani 1 1 d . . .
C12 C 0.1144(4) 1.1371(4) 0.8672(3) 0.0455(11) Uani 1 1 d . . .
C13 C -0.0036(4) 1.1367(4) 0.8943(4) 0.0594(14) Uani 1 1 d . . .
C14 C -0.0538(4) 1.1379(5) 0.8289(4) 0.0634(14) Uani 1 1 d . . .
C15 C 0.0147(4) 1.1395(4) 0.7398(4) 0.0584(13) Uani 1 1 d . . .
C16 C 0.1316(4) 1.1405(4) 0.7154(3) 0.0471(11) Uani 1 1 d . . .
C21 C 0.3459(3) 1.0113(3) 0.8281(3) 0.0365(9) Uani 1 1 d . . .
C22 C 0.3238(4) 0.9165(3) 0.8132(3) 0.0403(10) Uani 1 1 d . . .
C23 C 0.3321(4) 0.8095(4) 0.8708(3) 0.0511(12) Uani 1 1 d . . .
C24 C 0.3626(4) 0.7917(4) 0.9507(3) 0.0540(13) Uani 1 1 d . . .
C25 C 0.3818(4) 0.8823(4) 0.9712(3) 0.0496(12) Uani 1 1 d . . .
C26 C 0.3732(4) 0.9878(4) 0.9111(3) 0.0416(10) Uani 1 1 d . . .
C31 C 0.3801(4) 1.2358(3) 0.7750(3) 0.0382(10) Uani 1 1 d . . .
C32 C 0.4954(4) 1.2322(4) 0.7678(3) 0.0429(10) Uani 1 1 d . . .
C33 C 0.5518(4) 1.3141(4) 0.7750(3) 0.0523(12) Uani 1 1 d . . .
C34 C 0.4924(5) 1.4055(4) 0.7907(3) 0.0581(14) Uani 1 1 d . . .
C35 C 0.3802(5) 1.4144(4) 0.7996(3) 0.0550(13) Uani 1 1 d . . .
C36 C 0.3265(4) 1.3311(4) 0.7908(3) 0.0457(11) Uani 1 1 d . . .
C41 C 0.4027(3) 1.1594(3) 0.6403(3) 0.0373(9) Uani 1 1 d . . .
C42 C 0.3893(4) 1.2594(4) 0.5740(3) 0.0426(10) Uani 1 1 d . . .
C1B C 1.0665(5) 0.8739(5) 0.6768(5) 0.0823(18) Uani 1 1 d . . .
H1B1 H 1.0265 0.9090 0.7248 0.123 Uiso 1 1 calc R . .
H1B2 H 1.0485 0.9124 0.6183 0.123 Uiso 1 1 calc R . .
H1B3 H 1.1485 0.8777 0.6633 0.123 Uiso 1 1 calc R . .
C43 C 0.4528(4) 1.2959(4) 0.4784(3) 0.0482(11) Uani 1 1 d . . .
C44 C 0.5384(4) 1.2288(4) 0.4430(3) 0.0516(12) Uani 1 1 d . . .
C45 C 0.5572(4) 1.1283(4) 0.5042(3) 0.0491(11) Uani 1 1 d . . .
C46 C 0.4914(4) 1.0969(4) 0.5999(3) 0.0416(10) Uani 1 1 d . . .
F12 F 0.1583(2) 1.1331(2) 0.93546(17) 0.0557(7) Uani 1 1 d . . .
F13 F -0.0682(3) 1.1322(3) 0.9840(2) 0.0859(10) Uani 1 1 d . . .
F14 F -0.1680(3) 1.1371(4) 0.8528(3) 0.1043(13) Uani 1 1 d . . .
F15 F -0.0339(3) 1.1411(3) 0.6735(2) 0.0821(10) Uani 1 1 d . . .
F16 F 0.1899(2) 1.1405(2) 0.62456(18) 0.0568(7) Uani 1 1 d . . .
F22 F 0.2919(2) 0.9279(2) 0.73650(17) 0.0529(7) Uani 1 1 d . . .
F23 F 0.3108(3) 0.7216(2) 0.8511(2) 0.0720(9) Uani 1 1 d . . .
F24 F 0.3706(3) 0.6884(2) 1.0092(2) 0.0760(9) Uani 1 1 d . . .
F25 F 0.4094(3) 0.8670(3) 1.0505(2) 0.0745(9) Uani 1 1 d . . .
F26 F 0.3895(2) 1.0707(2) 0.94016(18) 0.0602(8) Uani 1 1 d . . .
F32 F 0.5596(2) 1.1453(2) 0.75072(18) 0.0512(7) Uani 1 1 d . . .
F33 F 0.6643(2) 1.3055(3) 0.7641(2) 0.0705(9) Uani 1 1 d . . .
F34 F 0.5454(3) 1.4864(3) 0.7989(2) 0.0856(11) Uani 1 1 d . . .
F35 F 0.3192(3) 1.5045(2) 0.8151(2) 0.0806(10) Uani 1 1 d . . .
F36 F 0.2140(2) 1.3500(2) 0.79685(19) 0.0561(7) Uani 1 1 d . . .
F42 F 0.3065(2) 1.3305(2) 0.60302(17) 0.0531(7) Uani 1 1 d . . .
F43 F 0.4357(3) 1.3967(2) 0.41963(18) 0.0678(8) Uani 1 1 d . . .
F44 F 0.6039(3) 1.2633(3) 0.34998(19) 0.0754(9) Uani 1 1 d . . .
F45 F 0.6419(2) 1.0621(3) 0.4717(2) 0.0684(8) Uani 1 1 d . . .
F46 F 0.5203(2) 0.9980(2) 0.65454(18) 0.0545(7) Uani 1 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C1B 1.831(5) . ?
Si1 C1A 1.849(6) . ?
Si1 C0 1.866(5) . ?
Si1 C1 2.112(7) . ?
Si1 Si2 2.618(2) . ?
Si2 C2A 1.843(6) . ?
Si2 C2B 1.856(6) . ?
Si2 C0 1.872(5) . ?
Si2 C1 2.023(6) . ?
Si3 C3C 1.857(6) . ?
Si3 C3A 1.868(6) . ?
Si3 C3B 1.887(6) . ?
Si3 C0 1.919(5) . ?
Si4 C4C 1.860(5) . ?
Si4 C4B 1.869(6) . ?
Si4 C4A 1.890(5) . ?
Si4 C0 1.915(5) . ?
C1 C2 1.393(7) . ?
C1 C6 1.405(7) . ?
C2 C3 1.371(7) . ?
C3 C4 1.374(8) . ?
C4 C5 1.351(7) . ?
C5 C6 1.365(7) . ?
B1 C31 1.638(6) . ?
B1 C21 1.648(6) . ?
B1 C41 1.661(6) . ?
B1 C11 1.664(6) . ?
C11 C12 1.382(6) . ?
C11 C16 1.386(6) . ?
C12 F12 1.347(5) . ?
C12 C13 1.378(6) . ?
C13 F13 1.342(6) . ?
C13 C14 1.371(7) . ?
C14 F14 1.336(6) . ?
C14 C15 1.357(7) . ?
C15 C16 1.368(7) . ?
C15 F15 1.369(6) . ?
C16 F16 1.358(5) . ?
C21 C22 1.384(6) . ?
C21 C26 1.385(6) . ?
C22 F22 1.353(5) . ?
C22 C23 1.369(6) . ?
C23 F23 1.340(5) . ?
C23 C24 1.373(7) . ?
C24 F24 1.339(5) . ?
C24 C25 1.371(7) . ?
C25 F25 1.349(5) . ?
C25 C26 1.370(6) . ?
C26 F26 1.350(5) . ?
C31 C36 1.379(6) . ?
C31 C32 1.395(6) . ?
C32 F32 1.342(5) . ?
C32 C33 1.380(6) . ?
C33 F33 1.345(6) . ?
C33 C34 1.359(7) . ?
C34 C35 1.348(8) . ?
C34 F34 1.352(5) . ?
C35 F35 1.352(6) . ?
C35 C36 1.389(7) . ?
C36 F36 1.368(5) . ?
C41 C42 1.377(6) . ?
C41 C46 1.387(6) . ?
C42 F42 1.357(5) . ?
C42 C43 1.369(6) . ?
C43 F43 1.344(5) . ?
C43 C44 1.375(7) . ?
C44 F44 1.343(5) . ?
C44 C45 1.364(7) . ?
C45 F45 1.345(5) . ?
C45 C46 1.377(6) . ?
C46 F46 1.351(5) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652959
