#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007229.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_2007229
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  681
_journal_page_last  683
_publ_section_title
;
  2-Amino-3,5-dichloropyridinium Chloride Monohydrate
;
loop_
_publ_author_name
  'Anagnostis, Jason'
  'Turnbull, Mark M. '
_chemical_formula_sum  'C5 H7 Cl3 N2 O'
_chemical_formula_structural  'C~5~H~5~Cl~2~N~2~^+^Cl^-^^.^H~2~O'
_chemical_formula_iupac  'C5 H5 Cl2 N2 + , Cl - , H2 O'
_chemical_formula_weight  217.48
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
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  6.7611(11)
_cell_length_b  16.889(3)
_cell_length_c  7.7713(13)
_cell_angle_alpha  90.00
_cell_angle_beta  92.44(2)
_cell_angle_gamma  90.00
_cell_volume  886.6(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  153(2)
_exptl_crystal_density_diffrn  1.629
_diffrn_ambient_temperature  153(2)
_refine_ls_R_factor_obs  .0281
_refine_ls_wR_factor_obs  .0692
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Cl1 1.23014(7)  .16229(2)  -.39535(6)  .03052(12) Uani d . 1 . Cl
  Cl3  .66146(7)  .40939(3)  -.09547(6)  .03624(13) Uani d . 1 . Cl
  Cl5 1.27696(7)  .56325(3)  -.36312(6)  .03473(13) Uani d . 1 . Cl
  N1 1.1195(2)  .33936(8)  -.3479(2)  .0270(3) Uani d . 1 . N
  H1 1.1618(2)  .29487(8)  -.3824(2)  .050 Uiso d R 1 . H
  N2  .8676(2)  .26669(8)  -.2360(2)  .0317(4) Uani d . 1 . N
  H2A  .7566(2)  .26224(8)  -.1867(2)  .050 Uiso d R 1 . H
  H2B  .9221(2)  .22804(8)  -.2771(2)  .050 Uiso d R 1 . H
  C2  .9514(3)  .33650(10)  -.2620(2)  .0253(4) Uani d . 1 . C
  C3  .8778(3)  .41013(10)  -.2043(2)  .0254(4) Uani d . 1 . C
  C4  .9758(3)  .47865(10)  -.2333(2)  .0269(4) Uani d . 1 . C
  H4  .9235(3)  .52867(10)  -.1982(2)  .050 Uiso d R 1 . H
  C5 1.1513(3)  .47627(10)  -.3228(2)  .0267(4) Uani d . 1 . C
  C6 1.2217(3)  .40660(10)  -.3792(2)  .0285(4) Uani d . 1 . C
  H6 1.3369(3)  .40125(10)  -.4398(2)  .050 Uiso d R 1 . H
  O1  .5100(2)  .21762(8)  -.0848(2)  .0357(3) Uani d . 1 . O
  H1O  .4471(2)  .25324(8)  -.0412(2)  .050 Uiso d R 1 . H
  H2O  .4398(2)  .20341(8)  -.1578(2)  .050 Uiso d 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
  Cl1  .0317(2)  .0198(2)  .0405(3)  -.0013(2)  .0066(2)  -.0009(2)
  Cl3  .0334(2)  .0331(3)  .0434(3)  .0027(2)  .0142(2)  -.0048(2)
  Cl5  .0438(3)  .0247(2)  .0360(3)  -.0076(2)  .0057(2)  -.0001(2)
  N1  .0292(8)  .0200(7)  .0323(8)  .0022(6)  .0057(6)  -.0024(6)
  N2  .0308(8)  .0214(7)  .0437(9)  .0003(6)  .0097(7)  -.0024(7)
  C2  .0260(8)  .0237(8)  .0261(8)  .0012(7)  .0003(7)  -.0011(7)
  C3  .0267(8)  .0255(9)  .0241(8)  .0040(7)  .0018(7)  -.0005(7)
  C4  .0325(9)  .0216(8)  .0265(9)  .0034(7)  .0007(7)  -.0020(7)
  C5  .0318(9)  .0212(8)  .0272(9)  -.0030(7)  .0009(7)  .0017(7)
  C6  .0293(9)  .0264(9)  .0301(10)  -.0014(7)  .0040(8)  .0011(7)
  O1  .0347(7)  .0300(7)  .0428(8)  .0000(6)  .0071(6)  -.0059(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
  Cl3 C3 . 1.721(2) yes
  Cl5 C5 . 1.732(2) yes
  N1 C2 . 1.342(2) yes
  N1 C6 . 1.357(2) yes
  N2 C2 . 1.328(2) yes
  C2 C3 . 1.419(2) yes
  C3 C4 . 1.357(2) yes
  C4 C5 . 1.401(2) yes
  C5 C6 . 1.349(2) yes
  N1 H1 .  .852 no
  N2 H2A .  .860 no
  N2 H2B .  .821 no
  C4 H4 .  .960 no
  C6 H6 .  .932 no
  O1 H1O .  .819 no
  O1 H2O .  .763 no