#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:26:29 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178389 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/11/4021155.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_4021155
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            'C14 H26 O2 Si4'
_chemical_formula_weight         338.71
_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                 115.191(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.6500(11)
_cell_length_b                   9.1599(10)
_cell_length_c                   11.4988(13)
_cell_measurement_temperature    293(2)
_cell_volume                     1015.06(19)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.108
_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               4021155
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 0.5488(3) 0.5318(5) 0.2919(3) 0.0860(9) Uani 1 1 d . . .
C2 C 0.6558(3) 0.7561(3) 0.5067(4) 0.0820(8) Uani 1 1 d . . .
C3 C 0.7799(4) 0.1549(4) 0.6056(5) 0.0972(11) Uani 1 1 d . . .
C4 C 0.8850(4) 0.3888(7) 0.8125(3) 0.1017(12) Uani 1 1 d . . .
C5 C 0.86207(18) 0.53940(19) 0.47375(17) 0.0445(4) Uani 1 1 d . . .
C6 C 0.93149(18) 0.42936(19) 0.56558(17) 0.0456(4) Uani 1 1 d . . .
C7 C 1.06722(18) 0.3925(2) 0.58970(17) 0.0476(4) Uani 1 1 d . . .
H1 H 0.564(4) 0.444(4) 0.265(4) 0.129(15) Uiso 1 1 d . . .
H2 H 0.568(4) 0.584(4) 0.227(4) 0.135(13) Uiso 1 1 d . . .
H3 H 0.463(3) 0.553(3) 0.285(3) 0.097(9) Uiso 1 1 d . . .
H4 H 0.674(4) 0.827(4) 0.447(4) 0.108(11) Uiso 1 1 d . . .
H5 H 0.558(4) 0.771(3) 0.494(4) 0.122(11) Uiso 1 1 d . . .
H6 H 0.736(4) 0.799(4) 0.576(4) 0.137(14) Uiso 1 1 d . . .
H7 H 0.735(5) 0.146(4) 0.648(4) 0.139(15) Uiso 1 1 d . . .
H8 H 0.855(4) 0.097(4) 0.648(3) 0.111(12) Uiso 1 1 d . . .
H9 H 0.712(5) 0.137(5) 0.480(5) 0.183(18) Uiso 1 1 d . . .
H10 H 0.972(5) 0.350(4) 0.864(4) 0.131(13) Uiso 1 1 d . . .
H11 H 0.900(5) 0.480(5) 0.833(4) 0.15(2) Uiso 1 1 d . . .
H12 H 0.825(5) 0.378(5) 0.847(4) 0.148(15) Uiso 1 1 d . . .
H13 H 1.113(2) 0.319(2) 0.650(2) 0.062(6) Uiso 1 1 d . . .
O1 O 0.67702(14) 0.44886(17) 0.55856(15) 0.0639(4) Uani 1 1 d . . .
Si1 Si 0.68047(5) 0.57132(6) 0.45540(5) 0.0500(2) Uani 1 1 d . . .
Si2 Si 0.81824(5) 0.35209(7) 0.63866(5) 0.0567(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 1.841(3) . ?
C2 Si1 1.848(3) . ?
C3 Si2 1.855(3) . ?
C4 Si2 1.845(4) . ?
C5 C7 1.399(2) 3_766 ?
C5 C6 1.419(2) . ?
C5 Si1 1.8770(18) . ?
C6 C7 1.393(2) . ?
C6 Si2 1.8775(18) . ?
C7 C5 1.399(2) 3_766 ?
O1 Si1 1.6444(15) . ?
O1 Si2 1.6483(15) . ?
Si1 Si2 2.8274(8) . ?
