#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/82/2008286.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_2008286
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_publ_section_title
;
2,2,5,5-Tetramethylhex-3-yne at 281 K
;
loop_
_publ_author_name
  'Boese, Roland'
  'Bl\"aser, Dieter'
  'Latz, R\"udiger'
  'B\"aumen, Anja'
_chemical_formula_sum  'C10 H18'
_chemical_formula_iupac  'C10 H18'
_chemical_formula_weight  138.24
_chemical_melting_point  .299E-298
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P n m a'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z'
  'x+1/2, -y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  'x, -y-1/2, z'
  '-x-1/2, y-1/2, z-1/2'
_cell_length_a  17.836(4)
_cell_length_b  9.805(2)
_cell_length_c  5.8130(10)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1016.6(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  103(2)
_exptl_crystal_density_diffrn  0.903
_diffrn_ambient_temperature  103(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
  C1 0.95999(6) 0.7500 0.0415(2) 0.0225(2) Uani d S 1 . . C
  C2 0.89834(6) 0.7500 -0.0420(2) 0.0229(2) Uani d S 1 . . C
  C3 0.82262(6) 0.7500 -0.1448(2) 0.0235(2) Uani d S 1 . . C
  C4 0.82964(8) 0.7500 -0.4061(3) 0.0456(5) Uani d S 1 . . C
  H4A 0.8559(9) 0.6744(18) -0.463(3) 0.063(5) Uiso d . 1 . . H
  H4B 0.7798(13) 0.7500 -0.477(4) 0.054(6) Uiso d S 1 . . H
  C5 0.78013(5) 0.62283(10) -0.0645(2) 0.0339(2) Uani d . 1 . . C
  H5A 0.7748(8) 0.6240(14) 0.109(3) 0.046(4) Uiso d . 1 . . H
  H5B 0.7321(8) 0.6235(14) -0.135(3) 0.045(4) Uiso d . 1 . . H
  H5C 0.8054(9) 0.5404(16) -0.109(3) 0.055(4) Uiso d . 1 . . H
  C6 1.03529(6) 0.7500 0.1470(2) 0.0230(2) Uani d S 1 . . C
  C7 1.04359(6) 0.62258(10) 0.2978(2) 0.0337(2) Uani d . 1 . . C
  H7A 1.0057(9) 0.6237(17) 0.428(3) 0.053(4) Uiso d . 1 . . H
  H7B 1.0375(7) 0.5377(15) 0.209(3) 0.045(4) Uiso d . 1 . . H
  H7C 1.0940(9) 0.6193(16) 0.369(3) 0.057(4) Uiso d . 1 . . H
  C8 1.09456(8) 0.7500 -0.0420(3) 0.0472(5) Uani d S 1 . . C
  H8A 1.1428(13) 0.7500 0.027(4) 0.057(6) Uiso d S 1 . . H
  H8B 1.0908(9) 0.6730(17) -0.142(3) 0.056(4) Uiso d . 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
  C1 0.0197(4) 0.0242(5) 0.0237(5) 0.000 -0.0003(4) 0.000
  C2 0.0198(4) 0.0252(5) 0.0236(5) 0.000 -0.0003(4) 0.000
  C3 0.0164(4) 0.0309(5) 0.0232(5) 0.000 -0.0013(4) 0.000
  C4 0.0237(6) 0.0905(14) 0.0227(6) 0.000 -0.0025(5) 0.000
  C5 0.0253(4) 0.0307(4) 0.0457(6) -0.0062(3) -0.0036(4) -0.0011(4)
  C6 0.0168(4) 0.0283(5) 0.0239(5) 0.000 -0.0020(4) 0.000
  C7 0.0332(4) 0.0279(4) 0.0401(5) 0.0042(3) -0.0108(4) 0.0026(4)
  C8 0.0208(5) 0.0887(15) 0.0320(7) 0.000 0.0033(5) 0.000
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
  C1 C2 . 1.2022(15) ?
  C1 C6 . 1.4763(16) ?
  C2 C3 . 1.4767(15) ?
  C3 C4 . 1.524(2) ?
  C3 C5 7_575 1.5318(12) ?
  C3 C5 . 1.5319(12) ?
  C4 H4A . 0.937(17) ?
  C4 H4B . 0.98(2) ?
  C5 H5A . 1.015(15) ?
  C5 H5B . 0.951(14) ?
  C5 H5C . 0.961(16) ?
  C6 C8 . 1.5242(19) ?
  C6 C7 7_575 1.5336(12) ?
  C6 C7 . 1.5336(12) ?
  C7 H7A . 1.015(16) ?
  C7 H7B . 0.984(15) ?
  C7 H7C . 0.990(17) ?
  C8 H8A . 0.95(2) ?
  C8 H8B . 0.954(17) ?
_cod_database_code 2008286