#------------------------------------------------------------------------------
#$Date: 2018-08-18 21:16:16 +0300 (Sat, 18 Aug 2018) $
#$Revision: 209911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/13/4061341.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_4061341
loop_
_publ_author_name
'Lee, Young-Joo'
'Lee, Jong-Dae'
'Kim, Sung-Joon'
'Yoo, Byung Woo'
'Ko, Jaejung'
'Suh, Il-Hwan'
'Cheong, Minserk'
'Kang, Sang Ook'
_publ_section_title
;
 Unusual Reactivities of Linear Disilanes with o-Carboranyl Unit
;
_journal_coden_ASTM              ORGND7
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              490
_journal_page_last               497
_journal_paper_doi               10.1021/om0341146
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C16 H56 B20 Si6'
_chemical_formula_weight         633.35
_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                100.523(5)
_cell_angle_beta                 105.372(9)
_cell_angle_gamma                106.040(8)
_cell_formula_units_Z            2
_cell_length_a                   9.4518(16)
_cell_length_b                   13.8412(8)
_cell_length_c                   16.7537(13)
_cell_measurement_temperature    293(2)
_cell_volume                     1952.1(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.077
_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               4061341
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.24127(12) 0.50038(8) 0.31526(7) 0.0408(3) Uani 1 d . . .
Si2 Si 0.10724(13) 0.48209(9) 0.17107(7) 0.0450(3) Uani 1 d . . .
Si3 Si 0.30117(13) 0.46217(10) 0.11408(7) 0.0490(3) Uani 1 d . . .
C1 C 0.4478(4) 0.5088(3) 0.3137(2) 0.0373(8) Uani 1 d . . .
C2 C 0.4757(4) 0.4887(3) 0.2150(2) 0.0388(8) Uani 1 d . . .
C3 C 0.1610(5) 0.3842(4) 0.3514(3) 0.0606(11) Uani 1 d . . .
H3A H 0.2271 0.3917 0.4083 0.091 Uiso 1 calc R . .
H3B H 0.1566 0.3223 0.3125 0.091 Uiso 1 calc R . .
H3C H 0.0578 0.3785 0.3521 0.091 Uiso 1 calc R . .
C4 C 0.2639(5) 0.6232(3) 0.3938(3) 0.0612(12) Uani 1 d . . .
H4A H 0.1627 0.6272 0.3902 0.092 Uiso 1 calc R . .
H4B H 0.3235 0.6826 0.3804 0.092 Uiso 1 calc R . .
H4C H 0.3171 0.6228 0.4511 0.092 Uiso 1 calc R . .
C5 C -0.0715(5) 0.3614(4) 0.1226(3) 0.0667(12) Uani 1 d . . .
H5A H -0.1483 0.3689 0.1487 0.100 Uiso 1 calc R . .
H5B H -0.0442 0.3017 0.1326 0.100 Uiso 1 calc R . .
H5C H -0.1134 0.3518 0.0618 0.100 Uiso 1 calc R . .
C6 C 0.0605(6) 0.6018(4) 0.1537(4) 0.0708(13) Uani 1 d . . .
H6A H 0.0226 0.5949 0.0930 0.106 Uiso 1 calc R . .
H6B H 0.1531 0.6625 0.1808 0.106 Uiso 1 calc R . .
H6C H -0.0181 0.6092 0.1783 0.106 Uiso 1 calc R . .
C7 C 0.2514(6) 0.3273(4) 0.0468(3) 0.0852(17) Uani 1 d . . .
H7A H 0.1619 0.3117 -0.0033 0.128 Uiso 1 calc R . .
H7B H 0.2280 0.2785 0.0795 0.128 Uiso 1 calc R . .
H7C H 0.3383 0.3218 0.0292 0.128 Uiso 1 calc R . .
C8 C 0.3615(6) 0.5614(5) 0.0565(3) 0.0798(16) Uani 1 d . . .
H8A H 0.4499 0.5548 0.0411 0.120 Uiso 1 calc R . .
H8B H 0.3890 0.6303 0.0934 0.120 Uiso 1 calc R . .
H8C H 0.2765 0.5502 0.0053 0.120 Uiso 1 calc R . .
B3 B 0.5499(5) 0.6112(4) 0.2854(3) 0.0472(10) Uani 1 d . . .
H3 H 0.5059 0.6747 0.2730 0.057 Uiso 1 calc R . .
B4 B 0.6150(6) 0.5957(4) 0.3908(3) 0.0525(12) Uani 1 d . . .
H4 H 0.6172 0.6505 0.4480 0.063 Uiso 1 calc R . .
B5 B 0.5641(5) 0.4602(4) 0.3799(3) 0.0513(11) Uani 1 d . . .
H5 H 0.5325 0.4263 0.4299 0.062 Uiso 1 calc R . .
B6 B 0.4699(5) 0.3933(4) 0.2684(3) 0.0453(10) Uani 1 d . . .
H6 H 0.3752 0.3170 0.2454 0.054 Uiso 1 calc R . .
B7 B 0.6601(5) 0.5639(4) 0.2266(3) 0.0529(12) Uani 1 d . . .
H7 H 0.6918 0.5983 0.1769 0.063 Uiso 1 calc R . .
B8 B 0.7508(6) 0.6314(4) 0.3369(3) 0.0607(13) Uani 1 d . . .
H8 H 0.8410 0.7095 0.3587 0.073 Uiso 1 calc R . .
B9 B 0.7583(6) 0.5362(5) 0.3949(3) 0.0627(14) Uani 1 d . . .
H9 H 0.8548 0.5523 0.4548 0.075 Uiso 1 calc R . .
B10 B 0.6679(6) 0.4094(4) 0.3195(3) 0.0562(12) Uani 1 d . . .
H10 H 0.7044 0.3426 0.3302 0.067 Uiso 1 calc R . .
B11 B 0.6080(5) 0.4270(4) 0.2154(3) 0.0504(11) Uani 1 d . . .
H11 H 0.6050 0.3717 0.1582 0.061 Uiso 1 calc R . .
B12 B 0.7860(6) 0.5158(4) 0.2938(3) 0.0594(13) Uani 1 d . . .
H12 H 0.9002 0.5184 0.2881 0.071 Uiso 1 calc R . .
Si1' Si 0.74100(13) 0.04179(9) 0.39032(6) 0.0439(3) Uani 1 d . . .
Si2' Si 0.47850(12) 0.02432(8) 0.33333(7) 0.0433(3) Uani 1 d . . .
Si3' Si 0.45758(13) -0.00507(8) 0.18770(7) 0.0432(3) Uani 1 d . . .
C1' C 0.7983(4) 0.0134(3) 0.2889(2) 0.0398(8) Uani 1 d . . .
C2' C 0.6618(4) -0.0094(3) 0.1906(2) 0.0401(8) Uani 1 d . . .
C3' C 0.7666(6) -0.0593(4) 0.4475(3) 0.0671(13) Uani 1 d . . .
H3'1 H 0.8684 -0.0640 0.4543 0.101 Uiso 1 calc R . .
H3'2 H 0.6883 -0.1258 0.4145 0.101 Uiso 1 calc R . .
H3'3 H 0.7562 -0.0401 0.5031 0.101 Uiso 1 calc R . .
C4' C 0.8697(6) 0.1755(4) 0.4585(3) 0.0712(14) Uani 1 d . . .
H4'1 H 0.8423 0.1915 0.5093 0.107 Uiso 1 calc R . .
H4'2 H 0.8568 0.2253 0.4267 0.107 Uiso 1 calc R . .
H4'3 H 0.9766 0.1787 0.4747 0.107 Uiso 1 calc R . .
C5' C 0.3531(6) -0.0935(4) 0.3542(3) 0.0683(13) Uani 1 d . . .
H5'1 H 0.3745 -0.0823 0.4152 0.102 Uiso 1 calc R . .
H5'2 H 0.3760 -0.1541 0.3316 0.102 Uiso 1 calc R . .
H5'3 H 0.2450 -0.1041 0.3267 0.102 Uiso 1 calc R . .
C6' C 0.4422(6) 0.1465(4) 0.3774(3) 0.0623(12) Uani 1 d . . .
H6'1 H 0.3344 0.1379 0.3512 0.093 Uiso 1 calc R . .
H6'2 H 0.5070 0.2045 0.3650 0.093 Uiso 1 calc R . .
H6'3 H 0.4665 0.1595 0.4387 0.093 Uiso 1 calc R . .
C7' C 0.3113(5) -0.1330(4) 0.1171(3) 0.0699(13) Uani 1 d . . .
H7'1 H 0.2084 -0.1338 0.1151 0.105 Uiso 1 calc R . .
H7'2 H 0.3324 -0.1883 0.1397 0.105 Uiso 1 calc R . .
H7'3 H 0.3174 -0.1427 0.0601 0.105 Uiso 1 calc R . .
C8' C 0.4277(6) 0.1043(4) 0.1433(3) 0.0651(12) Uani 1 d . . .
H8'1 H 0.4284 0.0909 0.0852 0.098 Uiso 1 calc R . .
H8'2 H 0.5101 0.1685 0.1778 0.098 Uiso 1 calc R . .
H8'3 H 0.3291 0.1100 0.1440 0.098 Uiso 1 calc R . .
B3' B 0.8160(5) 0.1057(3) 0.2335(3) 0.0445(10) Uani 1 d . . .
H3' H 0.8029 0.1817 0.2552 0.053 Uiso 1 calc R . .
B4' B 0.9797(5) 0.0751(4) 0.2873(3) 0.0485(11) Uani 1 d . . .
H4' H 1.0752 0.1322 0.3435 0.058 Uiso 1 calc R . .
B5' B 0.9147(6) -0.0600(4) 0.2801(3) 0.0491(11) Uani 1 d . . .
H5' H 0.9679 -0.0912 0.3316 0.059 Uiso 1 calc R . .
B6' B 0.7118(6) -0.1113(3) 0.2220(3) 0.0451(10) Uani 1 d . . .
H6' H 0.6313 -0.1747 0.2362 0.054 Uiso 1 calc R . .
B7' B 0.7514(6) 0.0348(4) 0.1221(3) 0.0495(11) Uani 1 d . . .
H7' H 0.6980 0.0656 0.0703 0.059 Uiso 1 calc R . .
B8' B 0.9525(6) 0.0879(4) 0.1818(3) 0.0580(13) Uani 1 d . . .
H8' H 1.0308 0.1540 0.1691 0.070 Uiso 1 calc R . .
B9' B 1.0133(6) -0.0148(4) 0.2108(3) 0.0573(13) Uani 1 d . . .
H9' H 1.1314 -0.0163 0.2167 0.069 Uiso 1 calc R . .
B10' B 0.8468(6) -0.1317(4) 0.1707(3) 0.0557(12) Uani 1 d . . .
H10' H 0.8552 -0.2096 0.1507 0.067 Uiso 1 calc R . .
B11' B 0.6857(6) -0.0994(4) 0.1154(3) 0.0508(11) Uani 1 d . . .
H11' H 0.5891 -0.1564 0.0595 0.061 Uiso 1 calc R . .
B12' B 0.8733(6) -0.0390(4) 0.1093(3) 0.0586(13) Uani 1 d . . .
H12' H 0.9004 -0.0563 0.0495 0.070 Uiso 1 calc R . .
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 C3 1.859(4) . ?
Si1 C4 1.871(4) . ?
Si1 C1 1.930(4) . ?
Si1 Si2 2.3413(15) . ?
Si2 C5 1.877(4) . ?
Si2 C6 1.882(4) . ?
Si2 Si3 2.3363(16) . ?
Si3 C7 1.856(5) . ?
Si3 C8 1.868(5) . ?
Si3 C2 1.917(4) . ?
C1 B3 1.703(5) . ?
C1 B4 1.707(6) . ?
C1 B5 1.710(6) . ?
C1 C2 1.727(5) . ?
C1 B6 1.732(5) . ?
C2 B11 1.698(5) . ?
C2 B7 1.704(6) . ?
C2 B3 1.712(6) . ?
C2 B6 1.722(5) . ?
B3 B7 1.780(7) . ?
B3 B4 1.782(7) . ?
B3 B8 1.783(7) . ?
B4 B9 1.762(7) . ?
B4 B5 1.765(7) . ?
B4 B8 1.771(7) . ?
B5 B10 1.769(7) . ?
B5 B9 1.770(7) . ?
B5 B6 1.781(7) . ?
B6 B10 1.770(7) . ?
B6 B11 1.772(6) . ?
B7 B8 1.763(7) . ?
B7 B12 1.768(7) . ?
B7 B11 1.782(7) . ?
B8 B9 1.780(8) . ?
B8 B12 1.787(8) . ?
B9 B12 1.766(7) . ?
B9 B10 1.788(8) . ?
B10 B11 1.769(7) . ?
B10 B12 1.782(7) . ?
B11 B12 1.779(7) . ?
Si1' C4' 1.859(5) . ?
Si1' C3' 1.868(4) . ?
Si1' C1' 1.922(4) . ?
Si1' Si2' 2.3354(15) . ?
Si2' C6' 1.877(4) . ?
Si2' C5' 1.883(4) . ?
Si2' Si3' 2.3441(15) . ?
Si3' C7' 1.860(4) . ?
Si3' C8' 1.861(4) . ?
Si3' C2' 1.936(4) . ?
C1' B4' 1.701(6) . ?
C1' B5' 1.707(5) . ?
C1' B3' 1.708(5) . ?
C1' B6' 1.713(6) . ?
C1' C2' 1.714(5) . ?
C2' B7' 1.700(5) . ?
C2' B3' 1.709(6) . ?
C2' B11' 1.710(5) . ?
C2' B6' 1.732(5) . ?
B3' B4' 1.774(6) . ?
B3' B8' 1.779(6) . ?
B3' B7' 1.793(7) . ?
B4' B8' 1.766(7) . ?
B4' B5' 1.770(7) . ?
B4' B9' 1.773(6) . ?
B5' B10' 1.765(7) . ?
B5' B9' 1.767(6) . ?
B5' B6' 1.770(7) . ?
B6' B10' 1.771(6) . ?
B6' B11' 1.781(6) . ?
B7' B11' 1.761(7) . ?
B7' B8' 1.762(7) . ?
B7' B12' 1.766(7) . ?
B8' B12' 1.771(7) . ?
B8' B9' 1.772(7) . ?
B9' B12' 1.764(8) . ?
B9' B10' 1.784(8) . ?
B10' B11' 1.776(7) . ?
B10' B12' 1.791(7) . ?
B11' B12' 1.778(7) . ?
