#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011742.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_2011742
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  211
_journal_page_last  212
_publ_section_title
;
2',4',6'-Trihydroxy-1-methoxyacetophenone monohydrate at 150 K
;
loop_
_publ_author_name
  'Ferreira, Ester S. B.'
  'Hulme, Alison N.'
  'McNab, Hamish'
  'Parsons, Simon'
  'Quye, Anita'
_chemical_formula_moiety  'C9 H10 O5 , H2 O'
_chemical_formula_sum  'C9 H12 O6'
_chemical_formula_weight  216.19
_chemical_melting_point  '197-198'
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  17.3138(5)
_cell_length_b  7.33300(10)
_cell_length_c  16.8507(5)
_cell_angle_alpha  90.00
_cell_angle_beta  117.8380(10)
_cell_angle_gamma  90.00
_cell_volume  1891.81(8)
_cell_formula_units_Z  8
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.518
_diffrn_ambient_temperature  150(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
  C1  .23569(8)  .00284(15)  .00971(8)  .0180(3) Uani d . 1 . . C
  C11  .25519(8)  .06309(16)  .09908(8)  .0195(3) Uani d . 1 . . C
  O11  .19824(6)  .05665(13)  .12456(6)  .0261(3) Uani d . 1 . . O
  C12  .34383(9)  .13446(18)  .16560(9)  .0208(3) Uani d . 1 . . C
  H121  .3602(9)  .239(2)  .1421(9)  .024(4) Uiso d . 1 . . H
  H122  .3880(9)  .0317(19)  .1771(9)  .026(4) Uiso d . 1 . . H
  O13  .34140(6)  .18287(13)  .24528(6)  .0258(3) Uani d . 1 . . O
  C14  .42330(10)  .2538(2)  .31023(10)  .0285(4) Uani d . 1 . . C
  H141  .4389(11)  .363(2)  .2867(11)  .039(4) Uiso d . 1 . . H
  H142  .4170(11)  .280(2)  .3634(12)  .043(5) Uiso d . 1 . . H
  H143  .4686(11)  .162(2)  .3287(10)  .037(4) Uiso d . 1 . . H
  C2  .29487(8)  .01225(16)  -.02657(8)  .0187(3) Uani d . 1 . . C
  O2  .37443(6)  .08560(13)  .02463(6)  .0243(3) Uani d . 1 . . O
  H2  .4013(13)  .096(3)  -.0067(12)  .052(6) Uiso d . 1 . . H
  C3  .27236(9)  -.05141(17)  -.11188(9)  .0203(3) Uani d . 1 . . C
  H3  .3131(9)  -.0447(18)  -.1343(9)  .019(3) Uiso d . 1 . . H
  C4  .19037(9)  -.12680(16)  -.16349(9)  .0212(3) Uani d . 1 . . C
  O4  .16706(7)  -.19456(14)  -.24634(6)  .0301(3) Uani d . 1 . . O
  H4  .2034(14)  -.161(3)  -.2648(13)  .064(6) Uiso d . 1 . . H
  C5  .12936(9)  -.13642(17)  -.13223(9)  .0215(3) Uani d . 1 . . C
  H5  .0720(10)  -.1879(18)  -.1684(9)  .021(4) Uiso d . 1 . . H
  C6  .15172(8)  -.07230(17)  -.04718(9)  .0196(3) Uani d . 1 . . C
  O6  .08997(6)  -.08119(13)  -.01953(7)  .0260(3) Uani d . 1 . . O
  H6  .1135(12)  -.035(2)  .0366(14)  .057(6) Uiso d . 1 . . H
  O1W  .04638(7)  .34550(14)  .07748(7)  .0282(3) Uani d . 1 . . O
  H1W  .0019(13)  .275(3)  .0575(13)  .058(6) Uiso d . 1 . . H
  H2W  .0810(14)  .297(3)  .1330(16)  .064(6) Uiso d . 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
  C1  .0200(7)  .0173(7)  .0184(7)  .0011(5)  .0104(6)  .0022(5)
  C11  .0220(7)  .0173(6)  .0217(7)  .0015(5)  .0125(6)  .0032(5)
  O11  .0248(6)  .0348(6)  .0246(5)  -.0039(4)  .0165(5)  -.0045(4)
  C12  .0245(8)  .0220(7)  .0188(7)  -.0005(5)  .0124(6)  -.0008(5)
  O13  .0254(6)  .0367(6)  .0178(5)  -.0048(4)  .0121(4)  -.0063(4)
  C14  .0280(9)  .0347(9)  .0206(8)  -.0039(6)  .0095(7)  -.0041(6)
  C2  .0183(7)  .0170(6)  .0205(7)  .0013(5)  .0088(6)  .0022(5)
  O2  .0188(5)  .0349(6)  .0221(5)  -.0048(4)  .0118(4)  -.0045(4)
  C3  .0225(7)  .0212(7)  .0219(7)  .0001(5)  .0143(6)  .0012(5)
  C4  .0294(8)  .0182(7)  .0178(7)  -.0005(5)  .0125(6)  .0010(5)
  O4  .0367(7)  .0376(6)  .0216(6)  -.0122(5)  .0183(5)  -.0084(4)
  C5  .0220(8)  .0218(7)  .0199(7)  -.0032(5)  .0092(6)  .0012(5)
  C6  .0207(7)  .0184(7)  .0229(7)  .0000(5)  .0128(6)  .0022(5)
  O6  .0225(6)  .0362(6)  .0250(6)  -.0074(4)  .0157(5)  -.0054(4)
  O1W  .0218(6)  .0355(6)  .0272(6)  -.0030(4)  .0115(5)  .0039(5)
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
  C1 C2 . 1.4190(18) ?
  C1 C6 . 1.4265(18) ?
  C1 C11 . 1.4499(17) ?
  C11 O11 . 1.2466(15) ?
  C11 C12 . 1.5096(18) ?
  C12 O13 . 1.4084(16) ?
  C12 H121 .  .964(15) ?
  C12 H122 . 1.025(14) ?
  O13 C14 . 1.4246(17) ?
  C14 H141 .  .986(16) ?
  C14 H142 .  .972(19) ?
  C14 H143 .  .967(16) ?
  C2 O2 . 1.3495(15) ?
  C2 C3 . 1.3831(18) ?
  O2 H2 .  .86(2) ?
  C3 C4 . 1.3872(19) ?
  C3 H3 .  .945(15) ?
  C4 O4 . 1.3537(16) ?
  C4 C5 . 1.3849(19) ?
  O4 H4 .  .86(2) ?
  C5 C6 . 1.3808(18) ?
  C5 H5 .  .967(14) ?
  C6 O6 . 1.3527(16) ?
  O6 H6 .  .90(2) ?
  O1W H1W .  .86(2) ?
  O1W H2W .  .92(2) ?