#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:26:29 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178389 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/11/4021158.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_4021158
loop_
_publ_author_name
'Ya-Li Chen'
'Jiang-Qin Sun'
'Xin Wei'
'Wai-Yeung Wong'
'Albert W. M. Lee'
_publ_section_title
;
 Generation of Synthetic Equivalents of Benzdiynes from Benzobisoxadisiloles
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7190
_journal_page_last               7197
_journal_paper_doi               10.1021/jo049091z
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C15 H22 O Si2'
_chemical_formula_weight         274.51
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.938(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.1392(7)
_cell_length_b                   14.1715(15)
_cell_length_c                   18.568(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1606.8(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.135
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4021158
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 -0.1980(4) 0.3669(3) 0.36714(17) 0.0936(9) Uani 1 1 d . . .
C2 C 0.1875(5) 0.3868(2) 0.28068(12) 0.0747(6) Uani 1 1 d . . .
C3 C -0.0376(5) 0.0375(2) 0.39992(15) 0.0844(7) Uani 1 1 d . . .
C4 C 0.3492(5) 0.0578(2) 0.31225(16) 0.0875(8) Uani 1 1 d . . .
C5 C 0.2538(3) 0.29124(12) 0.43252(9) 0.0503(4) Uani 1 1 d . . .
C6 C 0.3439(3) 0.35650(13) 0.48446(9) 0.0511(4) Uani 1 1 d . . .
C7 C 0.4791(3) 0.32511(12) 0.54357(9) 0.0510(4) Uani 1 1 d . . .
C8 C 0.5303(3) 0.22881(12) 0.55158(9) 0.0523(4) Uani 1 1 d . . .
C9 C 0.4453(3) 0.16377(13) 0.50112(10) 0.0557(5) Uani 1 1 d . . .
C10 C 0.3048(3) 0.19426(12) 0.44123(9) 0.0529(4) Uani 1 1 d . . .
C11 C 0.6048(3) 0.37472(14) 0.60678(10) 0.0623(5) Uani 1 1 d . . .
C12 C 0.8478(3) 0.37055(16) 0.59335(13) 0.0715(6) Uani 1 1 d . . .
C13 C 0.9046(4) 0.26559(17) 0.60174(13) 0.0716(6) Uani 1 1 d . . .
C14 C 0.6886(3) 0.22096(16) 0.61932(10) 0.0623(5) Uani 1 1 d . . .
C15 C 0.5993(4) 0.29894(17) 0.66558(11) 0.0717(6) Uani 1 1 d . . .
H1 H -0.176(5) 0.428(2) 0.3931(16) 0.130(12) Uiso 1 1 d . . .
H2 H -0.302(5) 0.3719(17) 0.3210(15) 0.121(9) Uiso 1 1 d . . .
H3 H -0.260(4) 0.3295(17) 0.3946(13) 0.095(9) Uiso 1 1 d . . .
H4 H 0.096(4) 0.3861(15) 0.2392(13) 0.094(8) Uiso 1 1 d . . .
H5 H 0.216(4) 0.4508(18) 0.2948(13) 0.110(9) Uiso 1 1 d . . .
H6 H 0.316(5) 0.361(2) 0.2694(14) 0.121(11) Uiso 1 1 d . . .
H7 H -0.132(4) 0.0725(18) 0.4247(13) 0.101(9) Uiso 1 1 d . . .
H8 H -0.115(5) 0.002(2) 0.3622(14) 0.128(9) Uiso 1 1 d . . .
H9 H 0.029(4) -0.011(2) 0.4278(13) 0.118(11) Uiso 1 1 d . . .
H10 H 0.463(4) 0.0967(18) 0.3023(14) 0.103(9) Uiso 1 1 d . . .
H11 H 0.429(4) 0.0133(19) 0.3411(13) 0.109(10) Uiso 1 1 d . . .
H12 H 0.269(4) 0.0279(18) 0.2746(14) 0.116(9) Uiso 1 1 d . . .
H13 H 0.309(3) 0.4200(13) 0.4791(9) 0.058(5) Uiso 1 1 d . . .
H14 H 0.478(3) 0.0967(12) 0.5082(9) 0.056(5) Uiso 1 1 d . . .
H15 H 0.559(3) 0.4350(12) 0.6165(9) 0.061(5) Uiso 1 1 d . . .
H16 H 0.879(3) 0.3993(14) 0.5468(12) 0.080(7) Uiso 1 1 d . . .
H17 H 0.933(3) 0.4082(14) 0.6289(11) 0.079(6) Uiso 1 1 d . . .
H18 H 1.016(3) 0.2552(12) 0.6406(11) 0.071(6) Uiso 1 1 d . . .
H19 H 0.949(3) 0.2369(13) 0.5573(11) 0.066(6) Uiso 1 1 d . . .
H20 H 0.702(3) 0.1611(15) 0.6376(11) 0.077(6) Uiso 1 1 d . . .
H21 H 0.687(3) 0.3143(13) 0.7084(12) 0.077(6) Uiso 1 1 d . . .
H22 H 0.454(4) 0.2867(13) 0.6765(11) 0.076(6) Uiso 1 1 d . . .
O1 O 0.0320(2) 0.20541(9) 0.31826(7) 0.0783(5) Uani 1 1 d . . .
Si1 Si 0.06532(8) 0.31461(4) 0.34862(3) 0.0588(2) Uani 1 1 d . . .
Si2 Si 0.16102(9) 0.12062(4) 0.36684(3) 0.0615(2) 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
C1 Si1 1.843(3) . ?
C2 Si1 1.843(2) . ?
C3 Si2 1.846(3) . ?
C4 Si2 1.843(3) . ?
C5 C6 1.407(2) . ?
C5 C10 1.415(2) . ?
C5 Si1 1.8716(16) . ?
C6 C7 1.379(2) . ?
C7 C8 1.405(2) . ?
C7 C11 1.510(2) . ?
C8 C9 1.378(2) . ?
C8 C14 1.512(2) . ?
C9 C10 1.403(2) . ?
C10 Si2 1.8771(17) . ?
C11 C15 1.534(3) . ?
C11 C12 1.539(3) . ?
C12 C13 1.532(3) . ?
C13 C14 1.534(3) . ?
C14 C15 1.535(3) . ?
O1 Si1 1.6525(14) . ?
O1 Si2 1.6545(14) . ?
Si1 Si2 2.8243(8) . ?
