#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200841.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_2200841
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2002
_journal_volume  58
_journal_page_first  o300
_journal_page_last  o302
_publ_section_title
;
4,13-Diacetyl-[2.2]paracyclophane
;
loop_
_publ_author_name
  'Jones, Peter G.'
  'Hopf, Henning'
  'Hillmer, J\"org'
_chemical_formula_moiety  'C20 H20 O2'
_chemical_formula_sum  'C20 H20 O2'
_chemical_formula_iupac  'C20 H20 O2'
_chemical_formula_weight  292.36
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  15.827(6)
_cell_length_b  9.442(2)
_cell_length_c  11.423(4)
_cell_angle_alpha  90.00
_cell_angle_beta  119.34(2)
_cell_angle_gamma  90.00
_cell_volume  1488.1(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  178(2)
_exptl_crystal_density_diffrn  1.305
_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
  C2  .48519(12)  -.03085(16)  .17294(15)  .0320(4) Uani d . 1 . . C
  H2A  .5306  -.0922  .1597  .038 Uiso calc R 1 . . H
  H2B  .4193  -.0713  .1201  .038 Uiso calc R 1 . . H
  C3  .48651(10)  .11654(15)  .12126(13)  .0254(3) Uani d . 1 . . C
  C4  .57137(10)  .19324(15)  .15119(13)  .0239(3) Uani d . 1 . . C
  C5  .56930(9)  .34162(15)  .14949(13)  .0239(3) Uani d . 1 . . C
  H5  .6264  .3926  .1688  .029 Uiso calc R 1 . . H
  C6  .48496(10)  .41606(15)  .11998(13)  .0246(3) Uani d . 1 . . C
  C7  .39885(10)  .33973(16)  .05875(13)  .0275(3) Uani d . 1 . . C
  H7  .3387  .3886  .0167  .033 Uiso calc R 1 . . H
  C8  .39995(10)  .19236(16)  .05849(13)  .0279(3) Uani d . 1 . . C
  H8  .3403  .1423  .0145  .033 Uiso calc R 1 . . H
  C9  .48858(11)  .56335(15)  .17402(14)  .0288(3) Uani d . 1 . . C
  H9A  .4255  .6106  .1178  .035 Uiso calc R 1 . . H
  H9B  .5390  .6189  .1671  .035 Uiso calc R 1 . . H
  C17  .66673(10)  .12126(15)  .19799(15)  .0294(3) Uani d . 1 . . C
  C18  .73574(11)  .18517(18)  .15758(18)  .0382(4) Uani d . 1 . . C
  H18A  .7760  .2565  .2239  .046 Uiso calc R 1 . . H
  H18B  .6989  .2299  .0692  .046 Uiso calc R 1 . . H
  H18C  .7773  .1107  .1534  .046 Uiso calc R 1 . . H
  O  .68907(9)  .01412(13)  .26574(14)  .0462(4) Uani d . 1 . . O
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
  C2  .0436(8)  .0235(7)  .0339(8)  -.0042(6)  .0230(7)  -.0040(6)
  C3  .0329(7)  .0246(7)  .0214(6)  -.0018(5)  .0154(5)  -.0042(5)
  C4  .0279(7)  .0258(7)  .0204(6)  .0021(5)  .0137(5)  -.0002(5)
  C5  .0263(6)  .0258(7)  .0228(6)  .0000(5)  .0144(5)  .0008(5)
  C6  .0300(7)  .0250(7)  .0221(6)  .0032(5)  .0153(5)  .0048(5)
  C7  .0260(7)  .0344(8)  .0212(6)  .0044(6)  .0108(5)  .0045(5)
  C8  .0276(7)  .0338(8)  .0211(6)  -.0052(6)  .0111(5)  -.0036(5)
  C9  .0338(7)  .0222(7)  .0352(8)  .0042(5)  .0207(6)  .0048(5)
  C17  .0316(7)  .0262(7)  .0314(7)  .0026(6)  .0163(6)  -.0041(6)
  C18  .0301(8)  .0373(9)  .0507(10)  .0019(6)  .0226(7)  -.0012(7)
  O  .0469(7)  .0346(7)  .0616(8)  .0158(5)  .0300(6)  .0152(6)
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
  C2 C3 . 1.516(2) ?
  C2 C2 2_655 1.584(3) y
  C2 H2A .  .9900 ?
  C2 H2B .  .9900 ?
  C3 C8 . 1.393(2) ?
  C3 C4 . 1.4126(19) ?
  C4 C5 . 1.401(2) ?
  C4 C17 . 1.4949(19) ?
  C5 C6 . 1.3959(19) ?
  C5 H5 .  .9500 ?
  C6 C7 . 1.390(2) ?
  C6 C9 . 1.511(2) ?
  C7 C8 . 1.392(2) ?
  C7 H7 .  .9500 ?
  C8 H8 .  .9500 ?
  C9 C9 2_655 1.590(3) y
  C9 H9A .  .9900 ?
  C9 H9B .  .9900 ?
  C17 O . 1.2162(19) ?
  C17 C18 . 1.505(2) ?
  C18 H18A .  .9800 ?
  C18 H18B .  .9800 ?
  C18 H18C .  .9800 ?