#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202429.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_2202429
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o1108
_journal_page_last  o1110
_publ_section_title
;
Disordered 4-hydroxyisophthalic acid
;
loop_
_publ_author_name
  ' Philip J Cox'
  ' Marion T. Murphy '
_chemical_formula_moiety  'C8 H6 O5'
_chemical_formula_sum  'C8 H6 O5'
_chemical_formula_iupac  'C8 H6 O5'
_chemical_formula_weight  182.13
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_space_group_name_Hall  '-P 2yb'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
  '-x, -y, -z'
  'x, -y-1/2, z'
_cell_length_a  3.6831(3)
_cell_length_b  16.4717(14)
_cell_length_c  6.0485(4)
_cell_angle_alpha  90
_cell_angle_beta  90.229(5)
_cell_angle_gamma  90
_cell_volume  366.94(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  120(2)
_exptl_crystal_density_diffrn  1.648
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 0.5697(7) 0.10634(14) -0.0328(4) 0.0405(8) Uani d . 1 C . O
  H1 0.5922 0.0603 -0.0906 0.049 Uiso calc R 1 . . H
  O2 0.3059(7) 0.03305(14) 0.2336(4) 0.0399(7) Uani d . 1 C . O
  C2 0.3924(13) 0.25 0.1644(7) 0.0283(10) Uani d S 1 . . C
  H2 0.504 0.25 0.0231 0.034 Uiso calc SR 1 A 1 H
  C4 0.1521(9) 0.1769(2) 0.4763(5) 0.0284(8) Uani d . 1 . . C
  H4 0.0953 0.1271 0.5471 0.034 Uiso calc PR 0.5 B 1 H
  C6 0.3967(9) 0.09968(19) 0.1524(5) 0.0298(8) Uani d . 1 . . C
  C3 0.3136(9) 0.17694(19) 0.2642(5) 0.0275(8) Uani d . 1 C 1 C
  C5 0.0773(12) 0.25 0.5798(7) 0.0290(10) Uani d S 1 . 1 C
  H5 -0.0263 0.25 0.7234 0.035 Uiso calc SR 1 . 1 H
  O3 0.0566(13) 0.1079(3) 0.5782(7) 0.0358(12) Uani d P 0.5 C 2 O
  H3 0.1566 0.0683 0.5154 0.043 Uiso calc PR 0.5 C 2 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 0.0588(17) 0.0296(13) 0.0331(13) 0.0031(12) 0.0214(12) -0.0038(10)
  O2 0.0552(16) 0.0277(13) 0.0370(13) -0.0009(11) 0.0182(11) -0.0013(10)
  C2 0.032(2) 0.031(2) 0.022(2) 0 0.0110(18) 0
  C4 0.0306(17) 0.0292(16) 0.0256(16) -0.0010(13) 0.0073(13) 0.0030(12)
  C6 0.0337(18) 0.0275(17) 0.0282(15) 0.0009(14) 0.0107(13) -0.0011(13)
  C3 0.0285(17) 0.0295(17) 0.0244(16) 0.0015(13) 0.0064(13) 0.0002(12)
  C5 0.031(2) 0.033(2) 0.023(2) 0 0.0088(18) 0
  O3 0.047(3) 0.029(2) 0.031(2) -0.004(2) 0.016(2) -0.001(2)
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 C6 . 1.296(4) Y
  O1 H1 . 0.84 N
  O2 C6 . 1.248(4) Y
  C2 C3 4_565 1.378(4) N
  C2 C3 . 1.378(4) N
  C2 H2 . 0.95 N
  C4 O3 . 1.341(5) Y
  C4 C5 . 1.385(4) N
  C4 C3 . 1.416(4) N
  C4 H4 . 0.95 N
  C6 C3 . 1.474(4) Y
  C5 C4 4_565 1.385(4) N
  C5 H5 . 0.95 N
  O3 H3 . 0.84 N