#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200548.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_2200548
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o715
_journal_page_last  o716
_publ_section_title
;
3,4-Dihydroxyphenylacetic acid
;
loop_
_publ_author_name
  'Okabe, Nobuo'
  'Kyoyama, Hasuyo'
_chemical_formula_moiety  'C8 H8 O4'
_chemical_formula_sum  'C8 H8 O4'
_chemical_formula_iupac  'C8 H8 O4'
_chemical_formula_weight  168.14
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P b c a'
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  1/2+x,1/2-y,-z
  -x,1/2+y,1/2-z
  1/2-x,-y,1/2+z
  -x,-y,-z
  1/2-x,1/2+y,z
  x,1/2-y,1/2+z
  1/2+x,y,1/2-z
_cell_length_a  16.181(2)
_cell_length_b  11.625(2)
_cell_length_c  7.938(3)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  1493.2(6)
_cell_formula_units_Z  8
_cell_measurement_temperature  296.2
_exptl_crystal_density_diffrn  1.496
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  .9152(2)  -.0207(3)  .3666(6)  .0550(10)
  Uani d . 1.00 . . O
  O2  .9798(2)  .1389(4)  .4402(5)  .0460(10)
  Uani d . 1.00 . . O
  O3  .5970(2)  -.0461(3)  .3061(5)  .0470(10)
  Uani d . 1.00 . . O
  O4  .5340(2)  .1330(3)  .4918(5)  .0420(10)
  Uani d . 1.00 . . O
  C1  .7766(3)  .1434(5)  .3191(7)  .0290(10)
  Uani d . 1.00 . . C
  C2  .7254(3)  .0496(5)  .2849(7)  .0340(10)
  Uani d . 1.00 . . C
  C3  .6453(3)  .0468(4)  .3444(7)  .0330(10)
  Uani d . 1.00 . . C
  C4  .6155(3)  .1381(5)  .4406(6)  .0320(10)
  Uani d . 1.00 . . C
  C5  .6653(3)  .2295(5)  .4787(8)  .0380(10)
  Uani d . 1.00 . . C
  C6  .7463(3)  .2324(5)  .4162(7)  .0370(10)
  Uani d . 1.00 . . C
  C7  .8644(3)  .1493(5)  .2511(7)  .0380(10)
  Uani d . 1.00 . . C
  C8  .9250(3)  .0904(5)  .3625(8)  .0340(10)
  Uani d . 1.00 . . C
  H2  .7460  -.0133  .2208  .0406 Uiso calc . 1.00 . . H
  H3  .5458  -.0298  .3404  .0464 Uiso calc . 1.00 . . H
  H4  .4987  .1916  .5362  .0464 Uiso calc . 1.00 . . H
  H5  .6452  .2904  .5471  .0453 Uiso calc . 1.00 . . H
  H6  .7808  .2963  .4406  .0445 Uiso calc . 1.00 . . H
  H7  .8798  .2278  .2406  .0450 Uiso calc . 1.00 . . H
  H8  .8658  .1137  .1434  .0450 Uiso calc . 1.00 . . H
  H9  .9579  -.0777  .4190  .0464 Uiso calc . 1.00 . . 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  .046(2)  .035(2)  .083(3)  .001(2)  -.023(2)  .005(2)
  O2  .031(2)  .041(2)  .066(3)  -.005(2)  -.012(2)  .004(2)
  O3  .034(2)  .034(2)  .075(3)  -.005(2) .010(2)  -.008(2)
  O4  .026(2)  .039(2)  .060(3)  .002(2)  .005(2)  -.007(2)
  C1  .022(2)  .037(3)  .030(3)  .002(2)  -.002(2)  .008(3)
  C2  .029(3)  .028(3)  .046(4)  .003(2)  .006(3)  .001(3)
  C3  .032(3)  .028(3)  .039(3)  -.004(2)  -.008(3)  .004(3)
  C4  .026(2)  .034(3)  .036(3)  .006(3)  .005(2)  .003(3)
  C5  .039(3)  .034(3)  .042(4)  .003(3)  -.003(3)  -.011(3)
  C6  .027(2)  .034(3)  .052(4)  -.008(3)  -.006(3)  -.005(3)
  C7  .031(3)  .044(3)  .041(3)  -.003(3)  -.001(2)  .005(3)
  C8  .025(3)  .034(3)  .043(4)  .004(3)  .003(3)  .001(3)
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
  O1 C8 . . 1.301(7) yes
  O1 H9 . . 1.044 no
  O2 C8 . . 1.219(7) yes
  O3 C3 . . 1.368(6) yes
  O3 H3 . .  .891 no
  O4 C4 . . 1.381(6) yes
  O4 H4 . .  .957 no
  C1 C2 . . 1.397(7) yes
  C1 C6 . . 1.381(8) yes
  C1 C7 . . 1.520(7) yes
  C2 C3 . . 1.379(7) yes
  C2 H2 . .  .951 no
  C3 C4 . . 1.394(8) yes
  C4 C5 . . 1.367(8) yes
  C5 C6 . . 1.402(7) yes
  C5 H5 . .  .950 no
  C6 H6 . .  .948 no
  C7 C8 . . 1.489(8) yes
  C7 H7 . .  .950 no
  C7 H8 . .  .950 no