#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200839.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_2200839
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2002
_journal_volume  58
_journal_page_first  o277
_journal_page_last  o278
_publ_section_title
;
2,7-Dimethylocta-2,3,5,6-tetraene
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Jones, Peter G.'
  'Bubenitschek, Peter'
  'Hopf, Henning'
  'Stamm, Reiner'
_chemical_formula_moiety  'C10 H14'
_chemical_formula_sum  'C10 H14'
_chemical_formula_iupac  'C10 H14'
_chemical_formula_weight  134.21
_symmetry_cell_setting  monoclinic
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'
_cell_length_a  4.644(2)
_cell_length_b  16.278(6)
_cell_length_c  6.037(2)
_cell_angle_alpha  90.00
_cell_angle_beta  96.12(3)
_cell_angle_gamma  90.00
_cell_volume  453.8(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  178(2)
_exptl_crystal_density_diffrn  .982
_diffrn_ambient_temperature  178(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  .9699(3)  .29882(7)  .2239(2)  .0435(3) Uani d . 1 . . C
  H1A  .908(3)  .2896(9)  .057(3)  .062(4) Uiso d . 1 . . H
  H1B  .919(3)  .2496(9)  .308(3)  .058(4) Uiso d . 1 . . H
  H1C 1.186(3)  .3043(9)  .247(2)  .058(4) Uiso d . 1 . . H
  C2  .8269(2)  .37303(6)  .31388(18)  .0354(3) Uani d . 1 . . C
  C3  .9107(4)  .39192(9)  .5565(2)  .0508(4) Uani d . 1 . . C
  H3C 1.124(4)  .4009(11)  .588(3)  .075(5) Uiso d . 1 . . H
  H3B  .871(4)  .3444(10)  .649(3)  .072(5) Uiso d . 1 . . H
  H3A  .804(3)  .4399(11)  .605(3)  .070(5) Uiso d . 1 . . H
  C4  .6431(2)  .41832(7)  .18845(18)  .0377(3) Uani d . 1 . . C
  C5  .4587(2)  .46394(7)  .06268(18)  .0383(3) Uani d . 1 . . C
  H5  .252(3)  .4512(8)  .051(2)  .045(3) 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  .0457(7)  .0366(6)  .0467(7)  .0021(5)  -.0024(5)  .0007(5)
  C2  .0357(6)  .0343(5)  .0359(6)  -.0042(4)  .0017(4)  .0034(4)
  C3  .0689(9)  .0458(7)  .0362(6)  -.0017(6)  -.0016(6)  .0028(5)
  C4  .0371(6)  .0385(6)  .0381(6)  -.0011(4)  .0057(4)  -.0003(4)
  C5  .0332(6)  .0411(6)  .0409(6)  .0017(4)  .0051(4)  .0020(4)
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 . 1.5076(17) y
  C1 H1A . 1.026(17) ?
  C1 H1B .  .990(16) ?
  C1 H1C . 1.004(15) ?
  C2 C4 . 1.3067(16) y
  C2 C3 . 1.5067(17) y
  C3 H3C . 1.001(19) ?
  C3 H3B .  .986(17) ?
  C3 H3A .  .987(18) ?
  C4 C5 . 1.3126(16) y
  C5 C5 3_665 1.470(2) y
  C5 H5 .  .977(13) ?
_cod_database_code 2200839