#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012491.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_2012491
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o78
_journal_page_last  o79
_publ_section_title
;
2-Amino-5-thiolpyridine
;
_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
  'Sabino, J. R.'
  'da Silva, C. H. T. P.'
  'Yonashiro, M.'
_chemical_formula_moiety  'C5 H6 N2 S'
_chemical_formula_sum  'C5 H6 N2 S'
_chemical_formula_weight  126.18
_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  13.3430(3)
_cell_length_b  5.7560(3)
_cell_length_c  7.2730(6)
_cell_angle_alpha  90
_cell_angle_beta  104.753(3)
_cell_angle_gamma  90
_cell_volume  540.17(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  100
_exptl_crystal_density_diffrn  1.539
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  .22172(14)  .2029(3)  .0894(3)  .0224(4) Uani d . 1 . . C
  H1  .2148  .3508  .1430  .027 Uiso calc R 1 . . H
  C2  .31823(14)  .1363(3)  .0713(3)  .0221(4) Uani d . 1 . . C
  C3  .32983(14)  -.0804(3)  -.0062(2)  .0232(4) Uani d . 1 . . C
  H3  .3956  -.1312  -.0181  .028 Uiso calc R 1 . . H
  C4  .24367(15)  -.2184(3)  -.0650(3)  .0239(4) Uani d . 1 . . C
  H4  .2490  -.3664  -.1196  .029 Uiso calc R 1 . . H
  C5  .14730(14)  -.1396(3)  -.0438(3)  .0236(4) Uani d . 1 . . C
  N1  .13713(12)  .0681(3)  .0346(2)  .0239(4) Uani d . 1 . . N
  N2  .06043(13)  -.2746(3)  -.0966(3)  .0320(4) Uani d D 1 . . N
  H2A  .0000(11)  -.214(5)  -.078(3)  .045(7) Uiso d D 1 . . H
  H2B  .062(2)  -.408(3)  -.166(3)  .054(8) Uiso d D 1 . . H
  S1  .42348(3)  .32395(8)  .13957(6)  .0230(2) Uani d . 1 . . S
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  .0223(9)  .0205(9)  .0239(9)  .0012(7)  .0053(7)  .0020(7)
  C2  .0212(9)  .0233(9)  .0215(9)  -.0025(7)  .0050(7)  .0017(7)
  C3  .0239(9)  .0223(9)  .0245(9)  .0033(7)  .0084(7)  .0033(7)
  C4  .0281(9)  .0209(9)  .0231(9)  .0026(8)  .0074(7)  .0003(8)
  C5  .0234(9)  .0248(10)  .0221(8)  -.0011(7)  .0050(7)  .0013(7)
  N1  .0222(8)  .0225(8)  .0272(8)  -.0002(6)  .0067(6)  -.0010(6)
  N2  .0263(9)  .0289(10)  .0421(10)  -.0051(7)  .0111(8)  -.0093(8)
  S1  .0189(3)  .0222(3)  .0276(3)  -.00251(16)  .00561(18)  -.00215(17)
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 N1 . 1.344(2) y
  C1 C2 . 1.382(2) y
  C2 C3 . 1.394(3) y
  C2 S1 . 1.7406(18) y
  C3 C4 . 1.373(3) y
  C4 C5 . 1.408(3) y
  C5 N1 . 1.346(3) y
  C5 N2 . 1.367(3) y
  C1 H1 .  .9500 ?
  C3 H3 .  .9500 ?
  C4 H4 .  .9500 ?
  N2 H2A .  .920(5) ?
  N2 H2B .  .921(5) ?