#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008157.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_2008157
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  226
_journal_page_last  228
_publ_section_title
;
cis-1,2,3,6-Tetrahydrophthalic anhydride at 173 K
;
loop_
_publ_author_name
  'Bolte, Michael'
  'Bauch, Christian'
_chemical_formula_sum  'C8 H8 O3'
_chemical_formula_weight  152.14
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P c a 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z+1/2'
  'x+1/2, -y, z'
  '-x+1/2, y, z+1/2'
_cell_length_a  13.3220(10)
_cell_length_b  5.1670(10)
_cell_length_c  20.9380(10)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1441.3(3)
_cell_formula_units_Z  8
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.402
_diffrn_ambient_temperature  173(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
  O1 0.42719(8) 0.0414(2) 0.31779(5) 0.0384(2) Uani d . 1 . . O
  C1 0.48134(9) 0.1493(2) 0.35428(6) 0.0242(2) Uani d . 1 . . C
  O2 0.56178(7) 0.01727(15) 0.38015(5) 0.02824(19) Uani d . 1 . . O
  C3 0.61414(9) 0.1751(2) 0.42225(6) 0.0254(2) Uani d . 1 . . C
  O3 0.68419(8) 0.0910(2) 0.45052(6) 0.0423(3) Uani d . 1 . . O
  C4 0.56755(8) 0.4410(2) 0.42475(6) 0.0215(2) Uani d . 1 . . C
  H4 0.6162 0.5717 0.4079 0.026 Uiso calc R 1 . . H
  C5 0.53984(11) 0.5079(3) 0.49451(6) 0.0293(3) Uani d . 1 . . C
  H5A 0.5977 0.4719 0.5228 0.035 Uiso calc R 1 . . H
  H5B 0.5235 0.6944 0.4978 0.035 Uiso calc R 1 . . H
  C6 0.45119(11) 0.3497(3) 0.51538(6) 0.0318(3) Uani d . 1 . . C
  H6 0.4511 0.2658 0.5557 0.038 Uiso calc R 1 . . H
  C7 0.37308(10) 0.3292(3) 0.47652(7) 0.0332(3) Uani d . 1 . . C
  H7 0.3163 0.2294 0.4886 0.040 Uiso calc R 1 . . H
  C8 0.37539(10) 0.4658(3) 0.41306(7) 0.0329(3) Uani d . 1 . . C
  H8A 0.3645 0.6534 0.4196 0.039 Uiso calc R 1 . . H
  H8B 0.3206 0.3995 0.3857 0.039 Uiso calc R 1 . . H
  C9 0.47693(9) 0.4220(2) 0.37970(6) 0.0222(2) Uani d . 1 . . C
  H9 0.4848 0.5479 0.3438 0.027 Uiso calc R 1 . . H
  O1A 0.68268(8) 0.3906(2) 0.29820(5) 0.0389(2) Uani d . 1 . . O
  C1A 0.73825(9) 0.2920(2) 0.26093(5) 0.0244(2) Uani d . 1 . . C
  O2A 0.82017(7) 0.42853(17) 0.23859(4) 0.02795(19) Uani d . 1 . . O
  C3A 0.87037(9) 0.2866(2) 0.19214(6) 0.0249(2) Uani d . 1 . . C
  O3A 0.93875(7) 0.3820(2) 0.16419(6) 0.0405(3) Uani d . 1 . . O
  C4A 0.82397(9) 0.0224(2) 0.18495(6) 0.0224(2) Uani d . 1 . . C
  H4A 0.8729 -0.1133 0.1988 0.027 Uiso calc R 1 . . H
  C5A 0.79455(11) -0.0220(3) 0.11445(6) 0.0306(3) Uani d . 1 . . C
  H5A1 0.8519 0.0221 0.0864 0.037 Uiso calc R 1 . . H
  H5A2 0.7778 -0.2067 0.1077 0.037 Uiso calc R 1 . . H
  C6A 0.70574(11) 0.1433(3) 0.09746(6) 0.0340(3) Uani d . 1 . . C
  H6A 0.7051 0.2405 0.0589 0.041 Uiso calc R 1 . . H
  C7A 0.62865(10) 0.1512(3) 0.13702(7) 0.0365(3) Uani d . 1 . . C
  H7A 0.5719 0.2561 0.1277 0.044 Uiso calc R 1 . . H
  C8A 0.63192(11) -0.0087(3) 0.19716(8) 0.0358(3) Uani d . 1 . . C
  H8A1 0.6220 -0.1935 0.1865 0.043 Uiso calc R 1 . . H
  H8A2 0.5771 0.0453 0.2261 0.043 Uiso calc R 1 . . H
  C9A 0.73371(9) 0.0269(2) 0.23079(6) 0.0227(2) Uani d . 1 . . C
  H9A 0.7423 -0.1090 0.2644 0.027 Uiso calc R 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
  O1 0.0460(6) 0.0346(5) 0.0346(5) -0.0059(4) -0.0128(4) -0.0050(4)
  C1 0.0280(5) 0.0226(5) 0.0220(5) -0.0003(4) -0.0007(4) 0.0022(4)
  O2 0.0316(5) 0.0184(4) 0.0348(5) 0.0021(3) -0.0038(4) -0.0002(3)
  C3 0.0238(5) 0.0231(5) 0.0292(5) 0.0001(4) -0.0009(5) 0.0030(4)
  O3 0.0348(5) 0.0375(5) 0.0546(7) 0.0074(4) -0.0153(5) 0.0060(5)
  C4 0.0220(5) 0.0189(4) 0.0236(5) -0.0026(4) 0.0004(4) 0.0011(4)
  C5 0.0319(6) 0.0331(6) 0.0229(6) -0.0066(5) -0.0021(5) -0.0044(5)
  C6 0.0368(7) 0.0359(6) 0.0226(6) -0.0068(5) 0.0064(5) -0.0017(5)
  C7 0.0279(6) 0.0391(7) 0.0327(6) -0.0060(5) 0.0088(5) -0.0054(5)
  C8 0.0245(6) 0.0402(7) 0.0340(7) 0.0077(5) -0.0007(5) -0.0025(5)
  C9 0.0250(5) 0.0199(4) 0.0216(5) 0.0027(4) -0.0009(4) 0.0023(4)
  O1A 0.0465(6) 0.0370(5) 0.0331(5) -0.0014(4) 0.0144(4) -0.0081(4)
  C1A 0.0272(6) 0.0249(5) 0.0211(5) -0.0011(4) 0.0002(4) -0.0004(4)
  O2A 0.0298(5) 0.0214(4) 0.0327(5) -0.0045(3) 0.0031(4) -0.0029(3)
  C3A 0.0212(5) 0.0244(5) 0.0292(6) 0.0021(4) 0.0004(4) 0.0034(4)
  O3A 0.0287(5) 0.0382(5) 0.0546(6) -0.0044(4) 0.0128(5) 0.0062(5)
  C4A 0.0231(5) 0.0206(5) 0.0237(5) 0.0025(4) 0.0001(4) 0.0009(4)
  C5A 0.0347(7) 0.0342(6) 0.0230(6) 0.0057(5) 0.0009(5) -0.0057(5)
  C6A 0.0401(7) 0.0374(7) 0.0246(6) 0.0049(5) -0.0095(5) -0.0026(5)
  C7A 0.0293(6) 0.0433(7) 0.0369(7) 0.0067(5) -0.0117(5) -0.0115(6)
  C8A 0.0243(6) 0.0484(8) 0.0349(8) -0.0100(5) 0.0014(5) -0.0094(6)
  C9A 0.0253(5) 0.0214(5) 0.0214(5) -0.0037(4) 0.0004(4) 0.0006(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
  O1 C1 . 1.1895(16) ?
  C1 O2 . 1.3812(14) ?
  C1 C9 . 1.5073(16) ?
  O2 C3 . 1.3889(16) ?
  C3 O3 . 1.1876(15) ?
  C3 C4 . 1.5083(16) ?
  C4 C9 . 1.5351(16) ?
  C4 C5 . 1.5457(17) ?
  C5 C6 . 1.5013(19) ?
  C6 C7 . 1.325(2) ?
  C7 C8 . 1.505(2) ?
  C8 C9 . 1.5390(18) ?
  O1A C1A . 1.1902(15) ?
  C1A O2A . 1.3812(14) ?
  C1A C9A . 1.5094(15) ?
  O2A C3A . 1.3894(15) ?
  C3A O3A . 1.1896(15) ?
  C3A C4A . 1.5064(16) ?
  C4A C9A . 1.5386(17) ?
  C4A C5A . 1.5445(18) ?
  C5A C6A . 1.5020(18) ?
  C6A C7A . 1.320(2) ?
  C7A C8A . 1.507(2) ?
  C8A C9A . 1.5389(19) ?