#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005078.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_2005078
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year      1996
_journal_page_first     1701
_journal_page_last     1702
_publ_section_title
;
4-Methylpyridinium Hydrogen Sulfide
;
_chemical_formula_moiety     'C6 H8 N , H S'
_chemical_formula_sum     'C6 H9 N S'
_chemical_formula_weight     127.21
_symmetry_cell_setting    'monoclinic'
_space_group_IT_number           8
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_[local]_cod_cif_authors_sg_H-M  'C m'
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'x,-y,z'
'1/2+x,1/2+y,z'
'1/2+x,1/2-y,z'
_cell_length_a     8.679(2)
_cell_length_b     7.9640(10)
_cell_length_c     4.860(2)
_cell_angle_alpha     90
_cell_angle_beta     101.10(2)
_cell_angle_gamma     90
_cell_volume     329.6(3)
_cell_formula_units_Z     2
_exptl_crystal_density_diffrn     1.28
_cell_measurement_temperature     293
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_b_iso_or_equiv
S  .16570 1  .95320 3.86(2)
N  .4327(5) 1  .6516(9) 3.61(8)
C(2)  .4863(5)  .8540(5)  .5731(9) 3.93(7)
C(3)  .5969(5)  .8508(5)  .4101(8) 3.72(6)
C(4)  .6555(6) 1  .3230(10)
                          3.23(8)
C(7)  .7805(7) 1  .1520(10)
                          4.80(10)
H(1)  .349(9) 1  .77(2) 6(2)
H(21)  .459(7)  .756(9)  .680(10)
                                8(2)
H(31)  .632(8)  .754(9)  .350(10)
                                9(2)
H(71)  .872(9) 1  .30(2) 6(2)
H(72)  .770(10)
               .890(10)
                       .01(2) 12(2)
_cod_database_code 2005078