#------------------------------------------------------------------------------
#$Date: 2009-11-14 13:09:05 +0000 (Sat, 14 Nov 2009) $
#$Revision: 846 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002929.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_2002929
_journal_name_full               'Acta Crystallographica, Section B'
_journal_volume                  55
_journal_year     1999
_journal_page_first     85
_journal_page_last     94
loop_
    _publ_author_name
    'Kaduk, J.A.'
    'Golab, J.T.'
_chemical_formula_sum     'C12 H8 O4'
_chemical_formula_weight     216
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-x,-y,-z'
_cell_length_a     3.7061(8)
_cell_length_b     7.4688(14)
_cell_length_c     8.535(2)
_cell_angle_alpha     86.62(2)
_cell_angle_beta     85.49(2)
_cell_angle_gamma     87.99(2)
_cell_volume     235.00(6)
_cell_formula_units_Z     1
_exptl_crystal_density_diffrn     ?
_exptl_crystal_density_meas     ?
_exptl_crystal_F_000     ?
_exptl_absorpt_coefficient_mu     ?
_diffrn_radiation_type     Cu
_diffrn_radiation_wavelength     1.5406
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    C1 .619(5)   .2666(5) .5718(10) .05
    C2 .663(4)   .2945(9) .7289(8) .05
    C3 .636(4)   .4675(12) .7819(6) .05
    C4 .564(3)   .6126(8) .6779(8) .05
    C5 .520(5)   .5848(5) .5208(9) .05
    C7 .763(5)   .1425(12) .8485(11) .05
    O1 .915(4) .0095(13) .8015(12) .05
    O2 .889(4) .2036(11) .9812(11) .05
    H1 .69502 .15599 .52971 .08
    H2 .9539 .1334 1.0558 .08
    H3 .67204 .49483 .88873 .08
    H4 .54191 .73661 .71097 .08