#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012435.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_2012435
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o32
_journal_page_last  o33
_publ_section_title
;
1-Methyl-4(1H)-pyridinethione. Azinyl Sulfides LXVII.
;
loop_
_publ_author_name
  'Zi\,eba, Andrzej'
  "Ma\'slankiewicz, Andrzej"
  "Suwi\'nska, Kinga"
_chemical_formula_moiety  'C6 H7 N1 S1'
_chemical_formula_sum            'C6 H7 N S'
_[local]_cod_chemical_formula_sum_orig 'C6 H7 N1 S1'
_chemical_formula_weight  125.19
_symmetry_cell_setting  'Triclinic'
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  7.5440(10)
_cell_length_b  9.0850(10)
_cell_length_c  9.3020(10)
_cell_angle_alpha  89.840(10)
_cell_angle_beta  84.030(10)
_cell_angle_gamma  87.980(10)
_cell_volume  633.70(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.312
_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
  N1A  -.2188(2)  .64031(19)  .38365(18)  .0449(4) Uani d . 1 . . N
  C2A  -.0653(3)  .6837(2)  .4314(2)  .0474(5) Uani d . 1 . . C
  H2A  -.0708  .7490  .5087  .057 Uiso calc R 1 . . H
  C3A  .0951(3)  .6346(2)  .3697(2)  .0471(4) Uani d . 1 . . C
  H3A  .1974  .6665  .4061  .057 Uiso calc R 1 . . H
  C4A  .1131(3)  .5359(2)  .2512(2)  .0429(4) Uani d . 1 . . C
  C5A  -.0512(3)  .4955(2)  .2038(2)  .0522(5) Uani d . 1 . . C
  H5A  -.0503  .4318  .1256  .063 Uiso calc R 1 . . H
  C6A  -.2091(3)  .5474(2)  .2697(3)  .0532(5) Uani d . 1 . . C
  H6A  -.3141  .5183  .2356  .064 Uiso calc R 1 . . H
  S41A  .31282(8)  .47185(6)  .17014(7)  .0587(2) Uani d . 1 . . S
  C11A  -.3913(3)  .6968(3)  .4530(3)  .0637(6) Uani d . 1 . . C
  H11A  -.4856  .6602  .4028  .095 Uiso calc R 1 . . H
  H11B  -.3951  .8025  .4498  .095 Uiso calc R 1 . . H
  H11C  -.4062  .6648  .5519  .095 Uiso calc R 1 . . H
  N1B  -.7288(2)  .9911(2) 1.10807(17)  .0470(4) Uani d . 1 . . N
  C2B  -.6816(3)  .8587(2) 1.0474(2)  .0512(5) Uani d . 1 . . C
  H2B  -.6389  .7839 1.1044  .061 Uiso calc R 1 . . H
  C3B  -.6946(3)  .8321(2)  .9061(2)  .0512(5) Uani d . 1 . . C
  H3B  -.6583  .7401  .8680  .061 Uiso calc R 1 . . H
  C4B  -.7621(3)  .9408(2)  .8143(2)  .0435(4) Uani d . 1 . . C
  C5B  -.8102(3) 1.0766(2)  .8837(2)  .0494(5) Uani d . 1 . . C
  H5B  -.8557 1.1531  .8304  .059 Uiso calc R 1 . . H
  C6B  -.7923(3) 1.0991(2) 1.0248(2)  .0505(5) Uani d . 1 . . C
  H6B  -.8244 1.1908 1.0657  .061 Uiso calc R 1 . . H
  S41B  -.78108(9)  .91137(8)  .63710(6)  .0669(2) Uani d . 1 . . S
  C11B  -.7161(4) 1.0181(4) 1.2623(2)  .0708(7) Uani d . 1 . . C
  H11D  -.8287 1.0005 1.3164  .106 Uiso calc R 1 . . H
  H11E  -.6852 1.1184 1.2758  .106 Uiso calc R 1 . . H
  H11F  -.6259  .9531 1.2956  .106 Uiso calc 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
  N1A  .0404(9)  .0451(8)  .0498(9)  -.0043(7)  -.0076(7)  -.0022(7)
  C2A  .0496(11)  .0475(10)  .0469(10)  -.0056(8)  -.0125(8)  -.0079(8)
  C3A  .0440(10)  .0464(10)  .0534(10)  -.0059(8)  -.0149(8)  -.0066(8)
  C4A  .0429(10)  .0363(8)  .0510(10)  -.0043(7)  -.0107(8)  .0003(7)
  C5A  .0494(12)  .0508(10)  .0586(12)  -.0065(9)  -.0138(9)  -.0164(9)
  C6A  .0447(11)  .0547(11)  .0631(12)  -.0091(9)  -.0161(9)  -.0116(9)
  S41A  .0464(3)  .0529(3)  .0766(4)  .0024(2)  -.0067(2)  -.0151(2)
  C11A  .0464(12)  .0706(15)  .0726(15)  .0004(11)  .0000(10)  -.0113(12)
  N1B  .0467(9)  .0561(10)  .0389(8)  -.0082(7)  -.0058(7)  -.0029(7)
  C2B  .0515(12)  .0478(10)  .0553(11)  -.0024(9)  -.0102(9)  .0078(9)
  C3B  .0542(12)  .0382(9)  .0609(12)  .0005(8)  -.0059(9)  -.0084(8)
  C4B  .0411(10)  .0477(10)  .0419(9)  -.0083(8)  -.0038(7)  -.0060(7)
  C5B  .0590(12)  .0409(9)  .0485(10)  .0002(9)  -.0074(9)  .0022(8)
  C6B  .0587(12)  .0420(9)  .0502(11)  -.0028(9)  -.0027(9)  -.0090(8)
  S41B  .0719(4)  .0870(5)  .0437(3)  -.0132(3)  -.0108(2)  -.0170(3)
  C11B  .0709(16)  .102(2)  .0407(11)  -.0151(15)  -.0086(10)  -.0077(12)
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
  N1A C6A . 1.351(3) YES
  N1A C2A . 1.354(3) YES
  N1A C11A . 1.468(3) YES
  C2A C3A . 1.346(3) YES
  C2A H2A .  .9300 ?
  C3A C4A . 1.415(3) YES
  C3A H3A .  .9300 ?
  C4A C5A . 1.418(3) YES
  C4A S41A . 1.697(2) YES
  C5A C6A . 1.352(3) YES
  C5A H5A .  .9300 ?
  C6A H6A .  .9300 ?
  C11A H11A .  .9600 ?
  C11A H11B .  .9600 ?
  C11A H11C .  .9600 ?
  N1B C2B . 1.351(3) YES
  N1B C6B . 1.353(3) YES
  N1B C11B . 1.470(3) YES
  C2B C3B . 1.351(3) YES
  C2B H2B .  .9300 ?
  C3B C4B . 1.419(3) YES
  C3B H3B .  .9300 ?
  C4B C5B . 1.412(3) YES
  C4B S41B . 1.6922(19) YES
  C5B C6B . 1.350(3) YES
  C5B H5B .  .9300 ?
  C6B H6B .  .9300 ?
  C11B H11D .  .9600 ?
  C11B H11E .  .9600 ?
  C11B H11F .  .9600 ?