#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008999.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_2008999
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  1682
_journal_page_last  1685
_publ_section_title
;
2-Chloro-6-hydroxypyridinium chloride hydrate
;
_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
  'Freytag, Matthias'
  'Jones, Peter G.'
_chemical_formula_moiety  'C5 H5 Cl N O 1+, Cl 1-, H2 O'
_chemical_formula_sum  'C5 H7 Cl2 N O2'
_chemical_formula_weight  184.02
_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  7.3471(10)
_cell_length_b  7.9330(12)
_cell_length_c  13.6630(16)
_cell_angle_alpha  90.00
_cell_angle_beta  104.662(8)
_cell_angle_gamma  90.00
_cell_volume  770.41(18)
_cell_formula_units_Z  4
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.587
_diffrn_ambient_temperature  173(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
  Cl1  .81785(7)  .82484(6)  .39255(3)  .02877(13) Uani d . 1 . . Cl
  Cl2  .82620(7)  .96547(6)  .66321(3)  .02662(13) Uani d . 1 . . Cl
  O  .3631(2)  .78107(18)  .58993(10)  .0288(3) Uani d . 1 . . O
  H6  .262(4)  .738(4)  .601(2)  .066(9) Uiso d . 1 . . H
  N  .5549(2)  .78332(19)  .48710(11)  .0203(3) Uani d . 1 . . N
  H1  .630(3)  .848(3)  .5344(16)  .029(6) Uiso d . 1 . . H
  C2  .6089(3)  .7403(2)  .40262(13)  .0218(4) Uani d . 1 . . C
  C3  .5022(3)  .6349(2)  .33238(13)  .0265(4) Uani d . 1 . . C
  H3  .5396  .6043  .2731  .032 Uiso calc R 1 . . H
  C4  .3355(3)  .5735(2)  .35060(14)  .0277(4) Uani d . 1 . . C
  H4  .2583  .5001  .3026  .033 Uiso calc R 1 . . H
  C5  .2805(3)  .6167(2)  .43642(14)  .0237(4) Uani d . 1 . . C
  H5  .1679  .5727  .4485  .028 Uiso calc R 1 . . H
  C6  .3942(3)  .7268(2)  .50534(12)  .0211(4) Uani d . 1 . . C
  O1W  .0781(2)  .6667(2)  .63601(11)  .0284(3) Uani d . 1 . . O
  H01  .008(4)  .755(4)  .644(2)  .070(9) Uiso d . 1 . . H
  H02  .113(4)  .611(4)  .690(2)  .059(8) 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
  Cl1  .0281(3)  .0341(3)  .0274(2)  -.0004(2)  .01302(19)  .0033(2)
  Cl2  .0277(3)  .0285(2)  .0237(2)  -.0022(2)  .00666(18)  -.00369(19)
  O  .0304(8)  .0338(8)  .0263(7)  -.0040(7)  .0145(6)  -.0086(6)
  N  .0222(8)  .0205(8)  .0180(7)  .0005(7)  .0047(6)  -.0008(6)
  C2  .0243(10)  .0232(9)  .0188(8)  .0046(8)  .0071(7)  .0049(7)
  C3  .0298(11)  .0314(11)  .0188(9)  .0037(8)  .0072(8)  -.0003(7)
  C4  .0294(11)  .0267(10)  .0236(9)  .0013(8)  .0005(8)  -.0049(8)
  C5  .0221(10)  .0223(9)  .0267(9)  .0004(8)  .0060(8)  -.0001(8)
  C6  .0232(10)  .0201(9)  .0198(8)  .0047(7)  .0052(7)  .0022(7)
  O1W  .0299(8)  .0318(8)  .0251(7)  .0033(7)  .0101(6)  .0055(6)
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
  Cl1 C2 . 1.712(2) y
  O C6 . 1.307(2) y
  N C6 . 1.344(2) y
  N C2 . 1.356(2) y
  C2 C3 . 1.362(3) y
  C3 C4 . 1.398(3) y
  C4 C5 . 1.377(3) y
  C5 C6 . 1.396(3) y