#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202184.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_2202184
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o540
_journal_page_last  o541
_publ_section_title
;
Ammonium 2-mercaptopyridine-3-carboxylate hydrate
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_[local]_cod_cif_authors_sg_Hall '-P 2yn '
loop_
_publ_author_name
  'Graham Smith'
  'Dalius S. Sagatys'
_chemical_name_common  'ammonium thionicotinate hydrate'
_chemical_formula_moiety  'H4 N 1+, C6 H4 N O2 S 1-, H2 O'
_chemical_formula_sum  'C6 H10 N2 O3 S'
_chemical_formula_iupac  'H4 N 1+, C6 H4 N O2 S 1-, H2 O'
_chemical_formula_weight  190.22
_symmetry_cell_setting  monoclinic
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  6.8327(4)
_cell_length_b  10.8017(12)
_cell_length_c  12.2436(5)
_cell_angle_alpha  90.00
_cell_angle_beta  100.854(5)
_cell_angle_gamma  90.00
_cell_volume  887.47(12)
_cell_formula_units_Z  4
_cell_measurement_temperature  296(2)
_exptl_crystal_density_diffrn  1.424
_diffrn_ambient_temperature  296(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_thermal_displace_type
_atom_site_occupancy
_atom_site_type_symbol
  S2 0.16986(13) 0.37274(8) 0.37160(7) 0.0356(3) Uani 1.000 S
  O71 0.2178(3) 0.1737(2) 0.16045(17) 0.0381(8) Uani 1.000 O
  O72 -0.0904(3) 0.1222(2) 0.17581(17) 0.0369(7) Uani 1.000 O
  N1 0.2715(4) 0.1932(3) 0.5196(2) 0.0340(9) Uani 1.000 N
  C2 0.2008(4) 0.2221(3) 0.4105(2) 0.0274(9) Uani 1.000 C
  C3 0.1579(4) 0.1187(3) 0.3383(2) 0.0261(9) Uani 1.000 C
  C4 0.1793(5) -0.0004(3) 0.3796(3) 0.0357(10) Uani 1.000 C
  C5 0.2488(5) -0.0213(3) 0.4930(3) 0.0393(11) Uani 1.000 C
  C6 0.2945(5) 0.0767(4) 0.5616(3) 0.0409(11) Uani 1.000 C
  C7 0.0906(5) 0.1411(3) 0.2149(2) 0.0270(9) Uani 1.000 C
  N11 0.2151(4) 0.1086(3) -0.0645(2) 0.0386(9) Uani 1.000 N
  O2 0.6010(4) 0.2069(3) 0.2788(2) 0.0601(10) Uani 1.000 O
  H1 0.316(5) 0.261(4) 0.570(3) 0.047(11) Uiso 1.000 H
  H4 0.150800 -0.068400 0.331400 0.0430 Uiso 1.000 H
  H5 0.264800 -0.101200 0.522700 0.0480 Uiso 1.000 H
  H6 0.344400 0.068900 0.638000 0.0500 Uiso 1.000 H
  H11 0.147(8) 0.034(6) -0.092(5) 0.080(16) Uiso 1.000 H
  H12 0.194(7) 0.127(6) 0.013(5) 0.079(15) Uiso 1.000 H
  H13 0.136(7) 0.157(5) -0.116(4) 0.069(15) Uiso 1.000 H
  H14 0.346(6) 0.116(5) -0.067(5) 0.075(14) Uiso 1.000 H
  H21 0.475(6) 0.189(6) 0.237(6) 0.066(15) Uiso 1.000 H
  H22 0.702(7) 0.179(6) 0.258(6) 0.070(15) Uiso 1.000 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
  S2 0.0459(5) 0.0313(4) 0.0300(4) -0.0004(4) 0.0079(3) -0.0025(4)
  O71 0.0400(14) 0.0517(15) 0.0239(11) -0.0036(12) 0.0097(9) -0.0009(10)
  O72 0.0325(13) 0.0464(14) 0.0281(11) 0.0001(11) -0.0039(9) -0.0002(11)
  N1 0.0356(16) 0.0439(17) 0.0207(12) -0.0019(14) 0.0005(11) -0.0052(12)
  C2 0.0242(16) 0.0354(18) 0.0222(14) -0.0004(13) 0.0030(11) -0.0007(12)
  C3 0.0250(15) 0.0323(17) 0.0208(12) 0.0005(13) 0.0037(10) -0.0012(12)
  C4 0.042(2) 0.0314(17) 0.0335(17) 0.0011(15) 0.0066(14) -0.0007(14)
  C5 0.048(2) 0.037(2) 0.0326(17) 0.0069(16) 0.0070(14) 0.0131(14)
  C6 0.044(2) 0.054(2) 0.0229(15) 0.0070(18) 0.0016(14) 0.0103(16)
  C7 0.0322(17) 0.0257(15) 0.0218(13) 0.0039(13) 0.0021(11) -0.0022(12)
  N11 0.0437(17) 0.0412(18) 0.0298(14) 0.0062(14) 0.0040(12) 0.0003(12)
  O2 0.0365(15) 0.091(2) 0.0523(17) -0.0042(15) 0.0074(12) -0.0295(16)
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
  S2 C2 . . 1.697(3) no
  O71 C7 . . 1.242(4) no
  O72 C7 . . 1.256(4) no
  O2 H21 . . 0.94(5) no
  O2 H22 . . 0.84(5) no
  N1 C6 . . 1.357(5) no
  N1 C2 . . 1.368(3) no
  N1 H1 . . 0.97(4) no
  N11 H13 . . 0.91(5) no
  N11 H11 . . 0.96(6) no
  N11 H12 . . 1.01(6) no
  N11 H14 . . 0.90(4) no
  C2 C3 . . 1.420(4) no
  C3 C4 . . 1.380(5) no
  C3 C7 . . 1.514(3) no
  C4 C5 . . 1.399(5) no
  C5 C6 . . 1.351(5) no
  C4 H4 . . 0.9394 no
  C5 H5 . . 0.9349 no
  C6 H6 . . 0.9371 no
_cod_database_code 2202184