#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008106.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_2008106
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_publ_section_title
;
6,7-Dimethyltricyclo[3.2.2.0]non-6-ene at 120 K,
a [3.2.2]-propellane derivative
;
_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
  'Boese, Roland'
  'Roth, Wolfgang R.'
  'Bl\"aser, Dieter'
  'Latz, R\"udiger'
  'B\"aumen, Anja'
_chemical_formula_moiety  'C11 H16'
_chemical_formula_sum  'C11 H16'
_chemical_formula_iupac  'C11 H16'
_chemical_formula_weight  148.24
_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  11.329(3)
_cell_length_b  6.6648(16)
_cell_length_c  12.995(3)
_cell_angle_alpha  90.00
_cell_angle_beta  112.821(16)
_cell_angle_gamma  90.00
_cell_volume  904.4(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  120(2)
_exptl_crystal_density_diffrn  1.089
_diffrn_ambient_temperature  120(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 1.04606(5) 0.07483(8) 0.28474(4) 0.01690(8) Uani d . 1 . . C
  C2 0.97827(5) 0.07802(8) 0.15454(4) 0.01666(8) Uani d . 1 . . C
  C3 0.87524(5) -0.04898(7) 0.17006(4) 0.01632(8) Uani d . 1 . . C
  C4 0.93385(5) -0.05228(7) 0.28260(4) 0.01608(8) Uani d . 1 . . C
  C5 1.09198(6) -0.04411(10) 0.14581(5) 0.02376(11) Uani d . 1 . . C
  H5A 1.1397(12) 0.0349(17) 0.1081(10) 0.036(3) Uiso d . 1 . . H
  H5B 1.0693(11) -0.1775(16) 0.1101(9) 0.033(3) Uiso d . 1 . . H
  C6 1.15994(6) -0.04621(10) 0.27539(5) 0.02417(11) Uani d . 1 . . C
  H6A 1.1766(13) -0.1838(18) 0.3116(11) 0.043(3) Uiso d . 1 . . H
  H6B 1.2431(11) 0.0321(18) 0.3047(10) 0.034(3) Uiso d . 1 . . H
  C7 1.06082(6) 0.29262(9) 0.32400(5) 0.02169(10) Uani d . 1 . . C
  H7A 1.1463(11) 0.3394(16) 0.3359(9) 0.030(3) Uiso d . 1 . . H
  H7B 1.0504(12) 0.3153(16) 0.3956(9) 0.033(3) Uiso d . 1 . . H
  C8 0.95865(6) 0.40562(9) 0.22591(5) 0.02354(11) Uani d . 1 . . C
  H8A 0.9745(11) 0.5530(17) 0.2258(10) 0.033(3) Uiso d . 1 . . H
  H8B 0.8730(11) 0.3939(17) 0.2288(9) 0.030(3) Uiso d . 1 . . H
  C9 0.95360(6) 0.29717(8) 0.11895(5) 0.02136(10) Uani d . 1 . . C
  H9A 0.8690(12) 0.3244(16) 0.0538(9) 0.031(3) Uiso d . 1 . . H
  H9B 1.0221(11) 0.3487(17) 0.0955(9) 0.029(2) Uiso d . 1 . . H
  C10 0.76098(6) -0.15198(9) 0.08744(5) 0.02301(11) Uani d . 1 . . C
  H10A 0.7014(12) -0.0601(18) 0.0378(11) 0.039(3) Uiso d . 1 . . H
  H10B 0.7854(13) -0.243(2) 0.0409(10) 0.045(3) Uiso d . 1 . . H
  H10C 0.7157(11) -0.2280(17) 0.1252(9) 0.031(3) Uiso d . 1 . . H
  C11 0.91069(6) -0.16230(9) 0.37300(5) 0.02096(10) Uani d . 1 . . C
  H11A 0.8972(11) -0.0721(18) 0.4284(10) 0.034(3) Uiso d . 1 . . H
  H11B 0.9889(12) -0.240(2) 0.4201(10) 0.039(3) Uiso d . 1 . . H
  H11C 0.8386(11) -0.2588(18) 0.3420(10) 0.034(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 0.01626(17) 0.01765(19) 0.01545(17) -0.00110(14) 0.00467(14) -0.00091(14)
  C2 0.01827(18) 0.01615(17) 0.01530(17) 0.00002(14) 0.00624(14) -0.00056(14)
  C3 0.01692(17) 0.01458(16) 0.01549(17) -0.00018(13) 0.00412(14) -0.00072(13)
  C4 0.01710(17) 0.01493(17) 0.01513(17) -0.00032(14) 0.00507(14) -0.00001(13)
  C5 0.0235(2) 0.0273(2) 0.0228(2) 0.00467(19) 0.01159(18) -0.00115(19)
  C6 0.0181(2) 0.0290(3) 0.0237(2) 0.00433(19) 0.00620(17) 0.0008(2)
  C7 0.0245(2) 0.0199(2) 0.0201(2) -0.00651(17) 0.00801(17) -0.00499(17)
  C8 0.0311(3) 0.01562(19) 0.0246(2) -0.00079(18) 0.0116(2) -0.00175(17)
  C9 0.0277(2) 0.0171(2) 0.0198(2) -0.00074(17) 0.00968(18) 0.00205(16)
  C10 0.0216(2) 0.0228(2) 0.0193(2) -0.00410(18) 0.00213(17) -0.00279(18)
  C11 0.0237(2) 0.0208(2) 0.0183(2) -0.00058(17) 0.00820(17) 0.00296(17)
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 C4 . 1.5189(8) ?
  C1 C7 . 1.5262(8) ?
  C1 C2 . 1.5637(8) ?
  C1 C6 . 1.5658(8) ?
  C2 C3 . 1.5172(8) ?
  C2 C9 . 1.5248(8) ?
  C2 C5 . 1.5647(8) ?
  C3 C4 . 1.3517(8) ?
  C3 C10 . 1.4905(8) ?
  C4 C11 . 1.4919(8) ?
  C5 C6 . 1.5566(10) ?
  C5 H5A . 1.008(12) ?
  C5 H5B . 0.990(11) ?
  C6 H6A . 1.015(12) ?
  C6 H6B . 1.013(12) ?
  C7 C8 . 1.5451(10) ?
  C7 H7A . 0.971(11) ?
  C7 H7B . 0.994(11) ?
  C8 C9 . 1.5479(9) ?
  C8 H8A . 0.999(12) ?
  C8 H8B . 0.989(12) ?
  C9 H9A . 1.019(12) ?
  C9 H9B . 0.998(11) ?
  C10 H10A . 0.953(12) ?
  C10 H10B . 0.970(13) ?
  C10 H10C . 0.978(11) ?
  C11 H11A . 0.994(12) ?
  C11 H11B . 1.002(13) ?
  C11 H11C . 0.994(12) ?