#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012267.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_2012267
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  1201
_journal_page_last  1203
_publ_section_title
;
2-Amino-5-methyl-1,3,4-thiadiazole and 2-amino-5-ethyl-1,3,4-thiadiazole
;
loop_
_publ_author_name
  'Lynch, Daniel E.'
_chemical_formula_moiety  'C3 H5 N3 S'
_chemical_formula_sum  'C3 H5 N3 S'
_chemical_formula_weight  115.16
_chemical_melting_point  '497-499 K'
_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  8.5116(17)
_cell_length_b  6.5690(13)
_cell_length_c  10.243(2)
_cell_angle_alpha  90
_cell_angle_beta  109.36(3)
_cell_angle_gamma  90
_cell_volume  540.34(18)
_cell_formula_units_Z  4
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.416
_diffrn_ambient_temperature  150(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
  S1  .82071(5)  .07524(7)  .54690(4)  .0323(2) Uani d . 1 . . S
  C2  .6881(2)  .2817(3)  .53423(17)  .0310(4) Uani d . 1 . . C
  N21  .7260(2)  .4356(3)  .62420(19)  .0499(5) Uani d . 1 . . N
  H21  .662(3)  .520(4)  .621(2)  .048(7) Uiso d . 1 . . H
  H22  .820(3)  .428(3)  .698(2)  .041(6) Uiso d . 1 . . H
  N3  .55033(17)  .2699(2)  .42772(15)  .0308(4) Uani d . 1 . . N
  N4  .54338(17)  .0939(2)  .35191(15)  .0284(3) Uani d . 1 . . N
  C5  .6724(2)  -.0212(3)  .39867(18)  .0301(4) Uani d . 1 . . C
  C51  .6949(3)  -.2161(3)  .3334(2)  .0432(5) Uani d . 1 . . C
  H51  .5944  -.2459  .2548  .054 Uiso calc R 1 . . H
  H52  .7146  -.3263  .4014  .054 Uiso calc R 1 . . H
  H53  .7906  -.2048  .3008  .054 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
  S1  .0236(3)  .0409(3)  .0271(3)  .00910(16)  .00120(19)  -.00123(17)
  C2  .0238(8)  .0392(10)  .0258(9)  .0066(7)  .0025(7)  -.0003(7)
  N21  .0334(9)  .0593(12)  .0389(10)  .0204(8)  -.0123(8)  -.0223(8)
  N3  .0238(7)  .0352(8)  .0263(7)  .0036(6)  -.0015(6)  -.0033(6)
  N4  .0240(7)  .0330(8)  .0248(7)  -.0009(5)  .0036(6)  -.0014(6)
  C5  .0282(8)  .0342(9)  .0265(9)  -.0009(7)  .0074(7)  .0014(7)
  C51  .0423(11)  .0376(11)  .0460(11)  .0017(8)  .0095(9)  -.0090(9)
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
  S1 C2 . 1.7418(17) ?
  S1 C5 . 1.7407(18) ?
  C2 N3 . 1.312(2) ?
  C2 N21 . 1.334(2) ?
  N21 H21 .  .77(3) ?
  N21 H22 .  .90(2) ?
  N3 N4 . 1.383(2) ?
  N4 C5 . 1.288(2) ?
  C5 C51 . 1.486(3) ?
  C51 H51 .  .98 ?
  C51 H52 .  .98 ?
  C51 H53 .  .98 ?