#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011306.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_2011306
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1148
_journal_page_last  1151
_publ_section_title
;
Phenyl- and mesitylglyoxylic acids: catemeric hydrogen bonding in
two \a-keto acids
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Chen, Chung-Der'
  'Brunskill, Andrew P. J.'
  'Hall, Stan S.'
  'Lalancette, Roger A.'
  'Thompson, Hugh W.'
_chemical_name_common  'phenylglyoxylic acid'
_chemical_formula_moiety  'C8 H6 O3'
_chemical_formula_sum  'C8 H6 O3'
_chemical_formula_weight  150.13
_chemical_melting_point  342
_symmetry_cell_setting  'monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  7.462(2)
_cell_length_b  16.513(5)
_cell_length_c  6.483(3)
_cell_angle_alpha  90.00
_cell_angle_beta  115.32(2)
_cell_angle_gamma  90.00
_cell_volume  722.1(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.381
_diffrn_ambient_temperature  293(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  .1528(4)  .62379(13)  .4709(4)  .0711(7) Uani d . 1 . . O
  O2  .3784(4)  .68636(14)  .1497(4)  .0777(8) Uani d . 1 . . O
  O3  .0991(3)  .73600(13)  .1469(4)  .0667(7) Uani d . 1 . . O
  H3  .125(6)  .780(3)  .075(7)  .123(16) Uiso d . 1 . . H
  C1  .2363(4)  .52537(16)  .2631(5)  .0510(8) Uani d . 1 . . C
  C2  .2801(5)  .50725(19)  .0795(6)  .0617(9) Uani d . 1 . . C
  C3  .3127(5)  .4272(2)  .0415(7)  .0761(11) Uani d . 1 . . C
  C4  .3020(5)  .3672(2)  .1792(8)  .0807(12) Uani d . 1 . . C
  C5  .2541(5)  .3844(2)  .3572(7)  .0808(12) Uani d . 1 . . C
  C6  .2219(5)  .46344(18)  .3989(6)  .0645(9) Uani d . 1 . . C
  C7  .2028(4)  .60937(17)  .3189(5)  .0523(8) Uani d . 1 . . C
  C8  .2376(5)  .68093(17)  .1917(5)  .0555(8) Uani d . 1 . . C
  H2  .2872  .5481  -.0155  .085(5) Uiso calc R 1 . . H
  H3A  .3424  .4143  -.0801  .085(5) Uiso calc R 1 . . H
  H4  .3274  .3140  .1530  .085(5) Uiso calc R 1 . . H
  H5  .2436  .3430  .4485  .085(5) Uiso calc R 1 . . H
  H6  .1901  .4754  .5195  .085(5) 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  .1039(18)  .0484(13)  .0811(16)  -.0081(11)  .0588(15)  -.0032(12)
  O2  .0759(16)  .0660(15)  .108(2)  .0024(12)  .0554(15)  .0166(13)
  O3  .0732(15)  .0471(12)  .0856(18)  .0051(11)  .0396(13)  .0091(12)
  C1  .0442(17)  .0442(16)  .058(2)  -.0009(13)  .0156(15)  .0034(15)
  C2  .058(2)  .059(2)  .069(2)  -.0046(15)  .0283(18)  -.0027(17)
  C3  .067(2)  .069(2)  .088(3)  .0021(19)  .029(2)  -.023(2)
  C4  .064(2)  .044(2)  .119(4)  .0031(16)  .025(2)  -.010(2)
  C5  .083(3)  .0471(19)  .103(3)  -.0015(18)  .031(2)  .014(2)
  C6  .067(2)  .0499(18)  .074(2)  -.0034(15)  .0280(19)  .0026(17)
  C7  .0517(18)  .0452(17)  .061(2)  -.0049(13)  .0250(16)  .0012(16)
  C8  .0580(19)  .0433(16)  .065(2)  -.0037(15)  .0262(17)  -.0020(15)
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 C7 . 1.217(3) y
  O2 C8 . 1.196(3) y
  O3 C8 . 1.312(4) y
  C1 C6 . 1.383(4) ?
  C1 C2 . 1.395(4) ?
  C1 C7 . 1.481(4) ?
  C2 C3 . 1.386(4) ?
  C3 C4 . 1.358(5) ?
  C4 C5 . 1.376(5) ?
  C5 C6 . 1.374(5) ?
  C7 C8 . 1.525(4) ?