#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200940.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_2200940
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2002
_journal_volume  58
_journal_page_first  o235
_journal_page_last  o237
_publ_section_title
;
3-Pyridylmethylphosphonic acid monohydrate
;
loop_
_publ_author_name
  "  Ch\;eci\'nska,  Lilianna "
  '  Ma\/lecka,  Magdalena'
  '  Aranowska, Katarzyna'
  '  Ochocki, Justyn '
_chemical_formula_moiety  'C6 H8 N O3 P, H2 O'
_chemical_formula_sum  'C6 H10 N O4 P'
_chemical_formula_iupac  'C6 H8 N O3 P, H2 O'
_chemical_formula_weight  191.12
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  7.0554(7)
_cell_length_b  14.0106(13)
_cell_length_c  8.5228(15)
_cell_angle_alpha  90.00
_cell_angle_beta  103.444(12)
_cell_angle_gamma  90.00
_cell_volume  819.40(18)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.549
_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
  P1  .20789(9)  .28625(4)  .87719(7)  .0352(4) Uani d . 1 . . P
  O1  .0880(3)  .21576(12)  .7493(2)  .0451(6) Uani d . 1 . . O
  H11  .006(5)  .238(3)  .691(4)  .061(11) Uiso d . 1 . . H
  O2  .3056(3)  .22375(11) 1.0179(2)  .0449(6) Uani d . 1 . . O
  O3  .0871(3)  .36656(12)  .9132(2)  .0505(6) Uani d . 1 . . O
  C1  .3987(4)  .33214(19)  .7905(3)  .0456(7) Uani d . 1 . . C
  H101  .4835  .3722  .8697  .055 Uiso calc R 1 . . H
  H102  .4759  .2790  .7670  .055 Uiso calc R 1 . . H
  C2  .3281(4)  .38905(18)  .6388(3)  .0369(6) Uani d . 1 . . C
  C3  .3093(4)  .48717(18)  .6441(3)  .0389(6) Uani d . 1 . . C
  H3  .3427  .5188  .7426  .047 Uiso calc R 1 . . H
  N1  .2431(3)  .53678(15)  .5080(2)  .0406(6) Uani d . 1 . . N
  H1  .239(5)  .600(3)  .519(4)  .056(9) Uiso d . 1 . . H
  C4  .1930(4)  .4961(2)  .3627(3)  .0444(7) Uani d . 1 . . C
  H4  .1458  .5331  .2713  .053 Uiso calc R 1 . . H
  C5  .2117(4)  .3996(2)  .3496(3)  .0463(7) Uani d . 1 . . C
  H5  .1799  .3703  .2490  .056 Uiso calc R 1 . . H
  C6  .2785(4)  .34601(18)  .4876(3)  .0427(7) Uani d . 1 . . C
  H6  .2904  .2802  .4793  .051 Uiso calc R 1 . . H
  O4  .2249(4)  .55319(19)  .9842(3)  .0759(8) Uani d D 1 . . O
  H401  .117(6)  .587(3) 1.013(6)  .114 Uiso d D 1 . . H
  H402  .190(7)  .487(2)  .978(6)  .114 Uiso d 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
  P1  .0428(6)  .0281(5)  .0314(5)  .0006(2)  .0016(3)  .0014(2)
  O1  .0513(13)  .0342(11)  .0417(11)  -.0025(8)  -.0057(9)  -.0005(7)
  O2  .0562(13)  .0340(9)  .0367(10)  -.0037(8)  -.0053(9)  .0066(7)
  O3  .0627(14)  .0397(10)  .0495(11)  .0107(8)  .0138(9)  -.0029(7)
  C1  .0408(15)  .0431(14)  .0490(15)  .0009(12)  .0026(11)  .0070(11)
  C2  .0340(13)  .0356(12)  .0421(13)  -.0006(10)  .0110(9)  .0026(10)
  C3  .0440(15)  .0348(13)  .0403(13)  -.0029(10)  .0145(10)  -.0033(10)
  N1  .0473(14)  .0318(12)  .0452(12)  .0004(9)  .0160(9)  .0032(8)
  C4  .0485(17)  .0458(15)  .0393(13)  -.0001(11)  .0113(11)  .0062(10)
  C5  .0545(18)  .0467(15)  .0380(13)  -.0050(12)  .0115(11)  -.0063(11)
  C6  .0456(16)  .0345(12)  .0492(15)  -.0004(11)  .0137(11)  -.0040(10)
  O4  .0752(18)  .0786(17)  .0845(17)  -.0270(14)  .0403(13)  -.0273(14)
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
  P1 O3 . 1.4860(18) yes
  P1 O2 . 1.5150(17) yes
  P1 O1 . 1.5655(18) yes
  P1 C1 . 1.799(3) yes
  O1 H11 .  .74(3) no
  C1 C2 . 1.502(3) yes
  C1 H101 .  .9700 no
  C1 H102 .  .9700 no
  C2 C3 . 1.383(4) yes
  C2 C6 . 1.392(3) yes
  C3 N1 . 1.340(3) yes
  C3 H3 .  .9300 no
  N1 C4 . 1.334(3) yes
  N1 H1 .  .89(3) no
  C4 C5 . 1.366(4) yes
  C4 H4 .  .9300 no
  C5 C6 . 1.383(4) yes
  C5 H5 .  .9300 no
  C6 H6 .  .9300 no
  O4 H401 .  .97(3) no
  O4 H402 .  .95(3) no