#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/69/2006980.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_2006980
loop_
_publ_author_name
'Qiancai Liu'
'Mengxian Ding'
'Yonghua Lin'
'Yan Xing'
_publ_section_title
;
(+-)-7,7,9,9-Tetramethyl-2,3:4,5-dinaphtho-1,6,8-
trioxa-7,9-disilacyclonona-2,4-diene
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              145
_journal_page_last               146
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C24 H24 O3 Si2'
_chemical_formula_sum            'C24 H24 O3 Si2'
_chemical_formula_weight         416.61
_chemical_melting_point          446.1(10)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6940(10)
_cell_length_b                   13.4810(10)
_cell_length_c                   15.307(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2200.5(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.258
_refine_ls_R_factor_obs          .0404
_refine_ls_wR_factor_obs         .1217
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_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 

The following automatic conversions were performed:

'_chemical_melting_point' value '172-174\%C' was changed to
'446.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2006980
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Si1 .0512(5) .0426(5) .0404(5) -.0022(4) .0069(4) .0042(4)
Si2 .0563(6) .0377(5) .0478(5) .0059(4) .0098(4) .0056(4)
O1 .0473(12) .0408(12) .0415(11) .0015(9) .0041(9) .0056(9)
O2 .0663(15) .0428(12) .0475(12) .0020(11) .0093(11) .0057(10)
O3 .0616(14) .0455(13) .0484(12) .0069(11) .0139(11) .0076(10)
C1 .052(2) .057(2) .063(2) .000(2) -.007(2) -.011(2)
C2 .079(3) .081(3) .047(2) .003(2) -.005(2) -.010(2)
C3 .076(3) .083(3) .049(2) -.003(2) .009(2) -.004(2)
C4 .057(2) .061(2) .048(2) -.006(2) .012(2) -.004(2)
C5 .041(2) .035(2) .047(2) .0064(13) .0052(14) -.0022(13)
C6 .042(2) .036(2) .057(2) .0027(14) .0012(14) -.0064(14)
C7 .037(2) .049(2) .074(2) -.009(2) .004(2) -.006(2)
C8 .045(2) .042(2) .054(2) -.0072(14) .011(2) .0056(15)
C9 .039(2) .0332(15) .044(2) .0030(13) .0071(13) .0038(13)
C10 .036(2) .0294(14) .049(2) .0040(12) .0114(13) .0001(12)
C11 .036(2) .045(2) .037(2) -.0031(13) .0083(12) -.0026(13)
C12 .038(2) .053(2) .037(2) -.0003(14) .0100(13) -.0090(13)
C13 .042(2) .053(2) .055(2) .004(2) .006(2) -.005(2)
C14 .064(3) .063(3) .068(2) .019(2) .009(2) -.001(2)
C15 .044(2) .095(3) .079(3) .023(2) .000(2) -.009(2)
C16 .040(2) .089(3) .074(3) .004(2) .003(2) -.020(2)
C17 .041(2) .068(2) .045(2) -.008(2) .0079(14) -.012(2)
C18 .045(2) .071(3) .062(2) -.021(2) .010(2) -.011(2)
C19 .061(2) .050(2) .054(2) -.017(2) .014(2) -.001(2)
C20 .049(2) .042(2) .040(2) -.0019(15) .0116(14) .0009(13)
C21 .142(4) .043(2) .072(3) .007(2) .039(3) .004(2)
C22 .061(2) .092(3) .081(3) .017(2) .004(2) .019(2)
C23 .094(3) .058(2) .060(2) -.013(2) -.012(2) .008(2)
C24 .070(3) .070(3) .081(3) .003(2) .031(2) -.004(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Si1 .07382(9) .21983(7) .02170(5) .0446(3) Uani d . 1 . Si
Si2 .05193(9) .37634(6) -.13140(6) .0470(3) Uani d . 1 . Si
O1 .1127(2) .12045(15) -.03390(13) .0432(5) Uani d . 1 . O
O2 .0842(2) .3172(2) -.03994(14) .0520(6) Uani d . 1 . O
O3 .1519(2) .3421(2) -.20241(14) .0513(6) Uani d . 1 . O
C1 -.1070(4) .0605(3) -.3727(2) .0578(9) Uani d . 1 . C
H1 -.188(4) .030(3) -.376(2) .064(11) Uiso d . 1 . H
C2 -.0535(4) .0972(3) -.4427(3) .0700(11) Uani d . 1 . C
H2 -.090(4) .098(3) -.498(3) .093(14) Uiso d . 1 . H
C3 .0612(4) .1464(3) -.4311(2) .0691(11) Uani d . 1 . C
H3 .106(4) .174(3) -.484(3) .090(13) Uiso d . 1 . H
C4 .1206(4) .1580(3) -.3502(2) .0547(9) Uani d . 1 . C
H4 .198(3) .187(3) -.344(2) .048(9) Uiso d . 1 . H
C5 .0669(3) .1216(2) -.2744(2) .0408(7) Uani d . 1 . C
C6 -.0503(3) .0726(2) -.2868(2) .0450(7) Uani d . 1 . C
C7 -.1063(3) .0380(3) -.2123(2) .0533(9) Uani d . 1 . C
H7 -.174(3) .006(3) -.220(2) .054(10) Uiso d . 1 . H
C8 -.0524(3) .0521(2) -.1299(2) .0465(8) Uani d . 1 . C
H8 -.093(3) .028(2) -.082(2) .046(8) Uiso d . 1 . H
C9 .0623(3) .1032(2) -.1182(2) .0388(7) Uani d . 1 . C
C10 .1245(3) .1358(2) -.1881(2) .0378(7) Uani d . 1 . C
C11 .2496(3) .1856(2) -.1754(2) .0392(7) Uani d . 1 . C
C12 .3611(3) .1297(2) -.1549(2) .0424(7) Uani d . 1 . C
C13 .3606(3) .0266(3) -.1404(2) .0498(8) Uani d . 1 . C
H13 .289(3) -.005(2) -.1392(17) .028(7) Uiso d . 1 . H
C14 .4690(4) -.0243(3) -.1177(3) .0647(10) Uani d . 1 . C
H14 .471(4) -.092(4) -.105(3) .080(13) Uiso d . 1 . H
C15 .5836(4) .0256(4) -.1111(3) .0733(12) Uani d . 1 . C
H15 .6569(4) -.0093(4) -.0953(3) .050 Uiso calc R 1 . H
C16 .5893(4) .1242(4) -.1272(3) .0679(11) Uani d . 1 . C
H16 .669(5) .167(3) -.126(3) .096(14) Uiso d . 1 . H
C17 .4796(3) .1798(3) -.1495(2) .0512(8) Uani d . 1 . C
C18 .4825(4) .2821(3) -.1651(2) .0592(10) Uani d . 1 . C
H18 .561(4) .313(3) -.167(3) .082(13) Uiso d . 1 . H
C19 .3755(4) .3352(3) -.1821(2) .0545(9) Uani d . 1 . C
H19 .373(3) .406(3) -.194(2) .062(10) Uiso d . 1 . H
C20 .2588(3) .2863(2) -.1856(2) .0431(7) Uani d . 1 . C
C21 .0720(5) .5099(3) -.1124(3) .0843(14) Uani d . 1 . C
H21A .0530(5) .5450(3) -.1663(3) .080 Uiso calc R 1 . H
H21B .1571(5) .5231(3) -.0912(3) .080 Uiso calc R 1 . H
H21C .0164(5) .5314(3) -.0698(3) .080 Uiso calc R 1 . H
C22 -.1062(4) .3448(4) -.1792(3) .0782(12) Uani d . 1 . C
H22A -.1231(4) .3806(4) -.2330(3) .080 Uiso calc R 1 . H
H22B -.1670(4) .3627(4) -.1389(3) .080 Uiso calc R 1 . H
H22C -.1110(4) .2749(4) -.1906(3) .080 Uiso calc R 1 . H
C23 .1873(4) .2264(3) .1168(3) .0719(11) Uani d . 1 . C
H23A .1797(4) .1683(3) .1524(3) .080 Uiso calc R 1 . H
H23B .1712(4) .2844(3) .1506(3) .080 Uiso calc R 1 . H
H23C .2705(4) .2299(3) .0976(3) .080 Uiso calc R 1 . H
C24 -.0877(4) .2075(3) .0541(3) .0720(11) Uani d . 1 . C
H24A -.0936(4) .1500(3) .0905(3) .080 Uiso calc R 1 . H
H24B -.1442(4) .2007(3) .0027(3) .080 Uiso calc R 1 . H
H24C -.1095(4) .2655(3) .0861(3) .080 Uiso calc R 1 . H
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Si1 O2 . 1.626(2) yes
Si1 O1 . 1.657(2) ?
Si1 C23 . 1.826(4) ?
Si1 C24 . 1.840(4) ?
Si2 O2 . 1.625(2) yes
Si2 O3 . 1.647(2) yes
Si2 C21 . 1.833(4) ?
Si2 C22 . 1.841(4) ?
O1 C9 . 1.381(3) yes
O3 C20 . 1.376(4) yes
C1 C2 . 1.347(6) ?
C1 C6 . 1.415(5) ?
C2 C3 . 1.393(6) ?
C3 C4 . 1.358(5) ?
C4 C5 . 1.420(4) ?
C5 C6 . 1.416(4) ?
C5 C10 . 1.428(4) ?
C6 C7 . 1.406(5) ?
C7 C8 . 1.361(5) ?
C8 C9 . 1.406(4) ?
C9 C10 . 1.373(4) ?
C10 C11 . 1.497(4) ?
C11 C20 . 1.371(4) ?
C11 C12 . 1.425(4) ?
C12 C13 . 1.408(5) ?
C12 C17 . 1.433(4) ?
C13 C14 . 1.369(5) ?
C14 C15 . 1.394(6) ?
C15 C16 . 1.355(6) ?
C16 C17 . 1.412(5) ?
C17 C18 . 1.400(5) ?
C18 C19 . 1.358(5) ?
C19 C20 . 1.409(5) ?