#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007124.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_2007124
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1998
_journal_volume 54
_journal_page_first  382
_journal_page_last  384
_publ_section_title
;
meso-3,6-Dimethyl-3,6-bis(tert-butyldimethylsilyloxy)-1,7-octadiyne
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Wicki, Andreas'
  'Gr\"uschow, Sabine'
  'L\"uthi, Therese'
  'von Grothe, Julia'
  'Capelli, Silvia'
  'Hauser, J\"urg'
  'Keese, Reinhart'
_chemical_formula_sum  'C22 H42 O2 Si2'
_chemical_formula_weight  394.74
_symmetry_cell_setting  monoclinic
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'
_cell_length_a  14.4580(10)
_cell_length_b  7.5690(10)
_cell_length_c  12.7680(10)
_cell_angle_alpha  90.00
_cell_angle_beta  105.800(10)
_cell_angle_gamma  90.00
_cell_volume  1344.4(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  .975
_exptl_crystal_density_meas  .940(10)
_diffrn_ambient_temperature  293(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_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Si1  .71836(4)  .02245(9)  .92803(5)  .0566(2) Uani d . 1 . . Si
  O1  .82474(10)  -.0408(2) 1.00359(13)  .0673(5) Uani d . 1 . . O
  C1  .8933(3)  .3995(6) 1.0506(3)  .1179(13) Uani d . 1 . . C
  H1  .8924  .5218 1.0431  .134(3) Uiso calc R 1 . . H
  C2  .89445(18)  .2461(5) 1.0602(2)  .0840(8) Uani d . 1 . . C
  C3  .90183(16)  .0534(4) 1.0773(2)  .0716(7) Uani d . 1 . . C
  C4  .99603(16)  -.0162(4) 1.05753(19)  .0777(8) Uani d . 1 . . C
  H4A 1.0499  .0402 1.1088  .134(3) Uiso calc R 1 . . H
  H4B 1.0006  -.1422 1.0720  .134(3) Uiso calc R 1 . . H
  C5  .9000(2)  .0099(5) 1.1935(2)  .0972(11) Uani d . 1 . . C
  H5A  .9523  .0690 1.2440  .134(3) Uiso calc R 1 . . H
  H5B  .9064  -.1154 1.2048  .134(3) Uiso calc R 1 . . H
  H5C  .8402  .0487 1.2047  .134(3) Uiso calc R 1 . . H
  C6  .65186(19)  .1513(4) 1.0074(3)  .0890(9) Uani d . 1 . . C
  H6A  .5876  .1729  .9634  .134(3) Uiso calc R 1 . . H
  H6B  .6839  .2619 1.0288  .134(3) Uiso calc R 1 . . H
  H6C  .6496  .0858 1.0710  .134(3) Uiso calc R 1 . . H
  C7  .7309(2)  .1554(4)  .8106(3)  .0982(10) Uani d . 1 . . C
  H7A  .6684  .1894  .7667  .134(3) Uiso calc R 1 . . H
  H7B  .7627  .0863  .7676  .134(3) Uiso calc R 1 . . H
  H7C  .7682  .2592  .8366  .134(3) Uiso calc R 1 . . H
  C8  .65498(18)  -.1906(3)  .8798(2)  .0763(7) Uani d . 1 . . C
  C9  .5549(2)  -.1508(4)  .8026(3)  .1182(13) Uani d . 1 . . C
  H9A  .5621  -.0850  .7410  .134(3) Uiso calc R 1 . . H
  H9B  .5182  -.0827  .8405  .134(3) Uiso calc R 1 . . H
  H9C  .5222  -.2598  .7782  .134(3) Uiso calc R 1 . . H
  C10  .7128(3)  -.2998(5)  .8185(3)  .1202(13) Uani d . 1 . . C
  H10A  .7148  -.2388  .7532  .134(3) Uiso calc R 1 . . H
  H10B  .6827  -.4128  .7999  .134(3) Uiso calc R 1 . . H
  H10C  .7770  -.3162  .8639  .134(3) Uiso calc R 1 . . H
  C11  .6423(3)  -.2970(5)  .9774(3)  .1203(13) Uani d . 1 . . C
  H11A  .6047  -.2298 1.0147  .134(3) Uiso calc R 1 . . H
  H11B  .7042  -.3215 1.0264  .134(3) Uiso calc R 1 . . H
  H11C  .6101  -.4061  .9522  .134(3) Uiso calc R 1 . . H
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  .0418(3)  .0659(4)  .0609(4)  .0030(3)  .0119(3)  .0014(3)
  O1  .0394(8)  .0858(11)  .0730(10)  .0030(7)  .0090(7)  .0017(8)
  C1  .094(2)  .112(3)  .130(3)  -.024(2)  .000(2)  -.012(3)
  C2  .0533(14)  .109(2)  .0823(19)  -.0126(15)  .0058(13)  -.0073(18)
  C3  .0415(11)  .109(2)  .0611(14)  -.0005(12)  .0082(10)  .0015(14)
  C4  .0377(11)  .132(2)  .0598(14)  .0063(12)  .0071(10)  .0100(15)
  C5  .0684(17)  .157(3)  .0672(16)  .0065(17)  .0206(14)  .0027(18)
  C6  .0639(15)  .100(2)  .104(2)  .0117(14)  .0248(15)  -.0247(17)
  C7  .096(2)  .107(2)  .0883(19)  -.0066(18)  .0192(17)  .0318(18)
  C8  .0636(14)  .0674(16)  .0884(18)  .0033(12)  .0047(13)  -.0044(14)
  C9  .0772(19)  .092(2)  .152(3)  -.0116(16)  -.026(2)  -.014(2)
  C10  .140(3)  .095(2)  .115(3)  .030(2)  .016(2)  -.032(2)
  C11  .111(3)  .088(2)  .164(3)  -.0154(19)  .040(2)  .029(2)
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 O1 . 1.6485(16) y
  Si1 C6 . 1.852(3) y
  Si1 C7 . 1.855(3) y
  Si1 C8 . 1.874(3) y
  O1 C3 . 1.437(3) y
  C1 C2 . 1.168(5) y
  C2 C3 . 1.474(5) y
  C3 C5 . 1.527(4) y
  C3 C4 . 1.544(3) n
  C4 C4 3_757 1.524(5) n
  C8 C10 . 1.533(4) n
  C8 C11 . 1.537(4) n
  C8 C9 . 1.542(4) n