#------------------------------------------------------------------------------
#$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200416.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_2200416
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o764
_journal_page_last  o766
_publ_section_title
;
Gallic acid monohydrate
;
_space_group_IT_number           13
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 2/n'
loop_
_publ_author_name
  ' Okabe, Nobuo '
  ' Kyoyama, Hasuyo '
  ' Suzuki, Misato '
_chemical_formula_moiety  'C7 H6 O5, H2 O '
_chemical_formula_sum            'C7 H8 O6'
_[local]_cod_chemical_formula_sum_orig 'C7 H8 O6 '
_chemical_formula_weight  188.13
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  1/2+x,-y,1/2+z
  -x,-y,-z
  1/2-x,y,1/2-z
_cell_length_a  14.150(10)
_cell_length_b  3.622(9)
_cell_length_c  15.028(10)
_cell_angle_alpha  90
_cell_angle_beta  97.52(7)
_cell_angle_gamma  90
_cell_volume  764.0(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  296.2
_exptl_crystal_density_diffrn  1.636
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  .3779(2)  .2043(9)  .7302(2)  .0449(8) Uani d . 1.00 . . O
  O2  .4899(2)  .4049(9)  .6523(2)  .0447(9) Uani d . 1.00 . . O
  O3  .1018(2)  -.1394(8)  .5049(2)  .0338(7) Uani d . 1.00 . . O
  O4  .1550(2)  .0075(8)  .3430(2)  .0334(7) Uani d . 1.00 . . O
  O5  .3351(2)  .2679(8)  .3286(2)  .0336(7) Uani d . 1.00 . . O
  O6  .5102(2)  .4879(8)  .1313(2)  .0370(7) Uani d . 1.00 . . O
  C1  .3455(2)  .1750(10)
  .5732(2)  .0243(8) Uani d . 1.00 . . C
  C2  .2535(2)  .0440(10)
  .5784(2)  .0253(8) Uani d . 1.00 . . C
  C3  .1931(2)  -.0162(10)  .5004(2)  .0230(8) Uani d . 1.00 . . C
  C4  .2207(2)  .0606(10)  .4172(2)  .0228(8) Uani d . 1.00 . . C
  C5  .3126(2)  .1910(10)
  .4124(2)  .0248(8) Uani d . 1.00 . . C
  C6  .3740(2)  .2430(10)
  .4905(2)  .0264(8) Uani d . 1.00 . . C
  C7  .4124(3)  .2720(10)
  .6544(2)  .0280(9) Uani d . 1.00 . . C
  H1  .4126  .2858  .7748  .0464 Uiso calc . 1.00 . . H
  H2  .2292  -.0105  .6347  .0464 Uiso calc . 1.00 . . H
  H3  .0777  -.2436  .4565  .0464 Uiso calc . 1.00 . . H
  H4  .1808  .0710  .2901  .0464 Uiso calc . 1.00 . . H
  H5  .3893  .3730  .3331  .0473 Uiso calc . 1.00 . . H
  H6  .4346  .3306  .4847  .0464 Uiso calc . 1.00 . . H
  H7  .4673  .3675  .1493  .0556 Uiso calc . 1.00 . . H
  H8  .5347  .3636  .0958  .0556 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  .043(2)  .070(2)  .0210(10)
  -.018(2)  .0000(10)
  -.006(2)
  O2  .0280(10)
  .069(2)  .036(2)  -.022(2)  .0000(10)
  .002(2)
  O3  .0220(10)
  .048(2)  .0310(10)
  -.0120(10)
  .0020(10)
  .0000(10)
  O4  .0260(10)
  .052(2)  .0220(10)
  -.0100(10)
  .0018(10)  .0030(10)
  O5  .0280(10)
  .050(2)  .0240(10)
  -.0080(10)
  .0050(10)
  -.0020(10)
  O6  .0320(10)
  .052(2)  .0270(10)
  .0000(10)
  .0040(10)
  -.0090(10)
  C1  .025(2)  .025(2)  .022(2)  -.002(2)  .0020(10)
  -.001(2)
  C2  .026(2)  .025(2)  .026(2)  -.001(2)  .0080(10)
  .002(2)
  C3  .020(2)  .023(2)  .027(2)  -.004(2)  .0030(10)
  .001(2)
  C4  .022(2)  .023(2)  .022(2)  -.003(2)  -.0010(10)
  .000(2)
  C5  .025(2)  .026(2)  .025(2)  -.001(2)  .0070(10)
  .001(2)
  C6  .017(2)  .032(2)  .030(2)  -.008(2)  .0020(10)
  -.002(2)
  C7  .027(2)  .031(2)  .025(2)  -.003(2)  .0010(10)
  -.001(2)
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 C7 . . 1.317(5) yes
  O1 H1 . .  .830 no
  O2 C7 . . 1.203(5) yes
  O3 C3 . . 1.373(4) yes
  O3 H3 . .  .850 no
  O4 C4 . . 1.370(4) yes
  O4 H4 . .  .945 no
  O5 C5 . . 1.372(4) yes
  O5 H5 . .  .851 no
  O6 H7 . .  .820 no
  O6 H8 . .  .812 no
  C1 C2 . . 1.396(5) yes
  C1 C6 . . 1.380(5) yes
  C1 C7 . . 1.487(5) yes
  C2 C3 . . 1.376(4) yes
  C2 H2 . .  .975 no
  C3 C4 . . 1.391(5) yes
  C4 C5 . . 1.390(5) yes
  C5 C6 . . 1.377(4) yes
  C6 H6 . .  .929 no