#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008150.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_2008150
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  236
_journal_page_last  239
_publ_section_title
;
[2,3:5,6]dibenzo[2.2.2]octa-2,5,7-triene (C2/c) and
[2,3:5,6]dibenzo[2.2.2]octa-2,5-diene
;
loop_
_publ_author_name
  'Burrows, Lary'
  'Masnovi, John'
  'Baker, Ronald J.'
_chemical_name_common  '9,10-ethano-9,10-dihydroanthracene'
_chemical_formula_moiety  'C16 H14'
_chemical_formula_sum  'C16 H14'
_chemical_formula_weight  206.28
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,-y,-z
  -x,1/2+y,1/2-z
  x,1/2-y,1/2+z
_cell_length_a  10.6880(10)
_cell_length_b  6.3449(6)
_cell_length_c  16.978(3)
_cell_angle_alpha  90.0
_cell_angle_beta  104.620(10)
_cell_angle_gamma  90.0
_cell_volume  1114.1(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.230
_diffrn_ambient_temperature  298
_refine_ls_R_factor_obs  0.035
_refine_ls_wR_factor_obs  0.042
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
  C1 0.60137(12) 0.9607(2) 0.16227(8) 0.0456(7) Uij ? . C
  C2 0.50814(13) 0.8176(3) 0.17183(9) 0.0536(9) Uij ? . C
  C3 0.50375(13) 0.6179(2) 0.13945(9) 0.0523(8) Uij ? . C
  C4 0.59155(12) 0.5580(2) 0.09614(8) 0.0455(7) Uij ? . C
  C4a 0.68442(12) 0.69942(19) 0.08607(7) 0.0388(7) Uij ? . C
  C5 1.02293(13) 0.5829(2) 0.11228(9) 0.0499(8) Uij ? . C
  C6 1.13594(14) 0.6528(3) 0.16491(10) 0.0603(10) Uij ? . C
  C7 1.14291(13) 0.8510(3) 0.19929(9) 0.0578(10) Uij ? . C
  C8 1.03567(13) 0.9834(2) 0.18174(8) 0.0479(8) Uij ? . C
  C8a 0.92197(11) 0.9142(2) 0.12940(8) 0.0399(7) Uij ? . C
  C9 0.79727(12) 1.03587(19) 0.10213(8) 0.0396(7) Uij ? . C
  C9a 0.69031(11) 0.9015(2) 0.11970(8) 0.0383(6) Uij ? . C
  C10 0.78510(13) 0.6640(2) 0.03868(8) 0.0418(7) Uij ? . C
  C10a 0.91518(12) 0.7136(2) 0.09453(8) 0.0410(7) Uij ? . C
  C11 0.75912(14) 0.8326(2) -0.02975(8) 0.0484(8) Uij ? . C
  C12 0.76889(13) 1.0544(2) 0.00792(9) 0.0476(8) Uij ? . C
  H1 0.604 1.106 0.184 0.051 Uiso ? . H
  H2 0.445 0.863 0.202 0.066 Uiso ? . H
  H3 0.439 0.514 0.146 0.067 Uiso ? . H
  H4 0.587 0.417 0.073 0.045 Uiso ? . H
  H5 1.015 0.440 0.087 0.052 Uiso ? . H
  H6 1.208 0.557 0.178 0.069 Uiso ? . H
  H7 1.223 0.901 0.238 0.070 Uiso ? . H
  H8 1.038 1.126 0.206 0.052 Uiso ? . H
  H9 0.802 1.177 0.128 0.040 Uiso ? . H
  H10 0.781 0.522 0.018 0.039 Uiso ? . H
  H11a 0.668 0.808 -0.066 0.064 Uiso ? . H
  H11b 0.824 0.817 -0.063 0.060 Uiso ? . H
  H12a 0.689 1.133 -0.012 0.050 Uiso ? . H
  H12b 0.840 1.139 -0.008 0.063 Uiso ? . 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
_atom_site_aniso_type_symbol
  C1 0.0390(7) 0.0518(8) 0.0443(7) 0.0062(6) 0.0075(6) -0.0053(6) C
  C2 0.0396(8) 0.0730(11) 0.0497(9) 0.0023(7) 0.0140(7) -0.0005(8) C
  C3 0.0406(8) 0.0625(10) 0.0519(9) -0.0091(7) 0.0080(6) 0.0048(7) C
  C4 0.0440(7) 0.0421(8) 0.0456(8) -0.0026(6) 0.0026(6) 0.0032(6) C
  C4a 0.0390(7) 0.0370(7) 0.0377(7) 0.0037(6) 0.0047(5) 0.0026(6) C
  C5 0.0504(8) 0.0529(9) 0.0517(8) 0.0153(7) 0.0230(7) 0.0108(7) C
  C6 0.0446(9) 0.0812(12) 0.0591(10) 0.0204(8) 0.0202(7) 0.0185(9) C
  C7 0.0368(8) 0.0867(12) 0.0503(9) -0.0010(8) 0.0117(6) 0.0133(8) C
  C8 0.0426(8) 0.0590(9) 0.0436(8) -0.0065(7) 0.0139(6) 0.0043(7) C
  C8a 0.0408(7) 0.0415(7) 0.0399(7) 0.0008(6) 0.0148(6) 0.0051(6) C
  C9 0.0429(7) 0.0320(7) 0.0443(7) 0.0016(6) 0.0119(6) -0.0023(6) C
  C9a 0.0355(7) 0.0394(7) 0.0379(7) 0.0045(6) 0.0053(5) 0.0007(6) C
  C10 0.0488(8) 0.0328(7) 0.0449(8) 0.0037(6) 0.0139(6) -0.0034(6) C
  C10a 0.0446(7) 0.0403(8) 0.0418(7) 0.0054(6) 0.0177(6) 0.0062(6) C
  C11 0.0596(9) 0.0445(8) 0.0416(7) 0.0042(7) 0.0135(6) -0.0001(6) C
  C12 0.0555(8) 0.0387(8) 0.0478(8) 0.0062(6) 0.0116(6) 0.0057(6) C
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  C1 C2 ? ? 1.388(2) n
  C1 C9a ? ? 1.3834(18) n
  C1 H1 ? ? 0.989 ?
  C2 C3 ? ? 1.377(2) yes
  C2 H2 ? ? 0.988 ?
  C3 C4 ? ? 1.384(2) n
  C3 H3 ? ? 0.987 ?
  C4 C4a ? ? 1.3801(18) n
  C4 H4 ? ? 0.975 ?
  C4a C9a ? ? 1.3986(18) yes
  C4a C10 ? ? 1.5142(18) yes
  C5 C6 ? ? 1.382(2) n
  C5 C10a ? ? 1.3890(18) n
  C5 H5 ? ? 0.997 ?
  C6 C7 ? ? 1.380(3) yes
  C6 H6 ? ? 0.964 ?
  C7 C8 ? ? 1.391(2) n
  C7 H7 ? ? 0.986 ?
  C8 C8a ? ? 1.3835(18) n
  C8 H8 ? ? 0.994 ?
  C8a C9 ? ? 1.5084(17) yes
  C8a C10a ? ? 1.3978(19) yes
  C9 C9a ? ? 1.5149(18) yes
  C9 C12 ? ? 1.5553(19) yes
  C9 H9 ? ? 0.990 ?
  C10 C10a ? ? 1.5051(19) yes
  C10 C11 ? ? 1.5520(19) yes
  C10 H10 ? ? 0.964 ?
  C11 C12 ? ? 1.5380(19) yes
  C11 H11a ? ? 1.023 ?
  C11 H11b ? ? 1.000 ?
  C12 H12a ? ? 0.974 ?
  C12 H12b ? ? 1.023 ?