#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008402.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_2008402
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_publ_section_title
;
Dispiro[2.1.2.1]octane at 103 K
;
loop_
_publ_author_name
  'Boese, Roland'
  'Bl\"aser, Dieter'
  'Latz, R\"udiger'
  'B\"aumen, Anja'
_chemical_formula_sum  'C8 H12'
_chemical_formula_weight  108.18
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'I 2/a'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y, -z'
  'x+1/2, y+1/2, z+1/2'
  '-x+1, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y, z'
  '-x+1/2, -y+1/2, -z+1/2'
  'x, -y+1/2, z+1/2'
_cell_length_a  8.916(3)
_cell_length_b  6.0717(15)
_cell_length_c  12.620(3)
_cell_angle_alpha  90.00
_cell_angle_beta  95.027(14)
_cell_angle_gamma  90.00
_cell_volume  680.6(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  103(2)
_exptl_crystal_density_diffrn  1.056
_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 0.48949(5) 0.10456(7) 0.56648(3) 0.02172(9) Uani d . 1 . . C
  C2 0.52401(6) 0.14498(8) 0.45113(4) 0.02493(10) Uani d . 1 . . C
  H2A 0.6282(13) 0.2046(19) 0.4435(9) 0.040(3) Uiso d . 1 . . H
  H2B 0.4492(12) 0.2374(15) 0.4081(9) 0.034(2) Uiso d . 1 . . H
  C3 0.39157(7) 0.24162(10) 0.63013(5) 0.03238(12) Uani d . 1 . . C
  H3A 0.3228(13) 0.1614(19) 0.6747(10) 0.043(3) Uiso d . 1 . . H
  H3B 0.3531(14) 0.384(2) 0.5968(11) 0.054(3) Uiso d . 1 . . H
  C4 0.55820(7) 0.22038(10) 0.66339(4) 0.02978(12) Uani d . 1 . . C
  H4A 0.6241(13) 0.3494(19) 0.6531(9) 0.044(3) Uiso d . 1 . . H
  H4B 0.5903(13) 0.1335(18) 0.7313(9) 0.044(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 0.02260(16) 0.02433(17) 0.01845(15) -0.00059(12) 0.00300(11) -0.00064(11)
  C2 0.0306(2) 0.02451(18) 0.01997(16) -0.00306(14) 0.00392(13) 0.00232(12)
  C3 0.0296(2) 0.0360(3) 0.0327(2) 0.00506(18) 0.00952(18) -0.00434(19)
  C4 0.0321(2) 0.0339(2) 0.02303(18) -0.00119(17) 0.00049(15) -0.00593(15)
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 C3 . 1.4910(7) ?
  C1 C4 . 1.4947(7) ?
  C1 C2 . 1.5337(7) ?
  C1 C2 5_656 1.5346(7) ?
  C2 C1 5_656 1.5346(7) ?
  C2 H2A . 1.010(11) ?
  C2 H2B . 0.996(10) ?
  C3 C4 . 1.5136(9) ?
  C3 H3A . 0.995(11) ?
  C3 H3B . 1.010(13) ?
  C4 H4A . 0.995(12) ?
  C4 H4B . 1.026(11) ?