#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2014395.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_2014395
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2006
_journal_volume  62
_journal_page_first  o42
_journal_page_last  o44
_publ_section_title
;
2-Amino-5-trifluoromethyl-1,3,4-thiadiazole and a redetermination of
2-amino-1,3,4-thiadiazole, both at 120K: chains of edge-fused
<i>R</i>~2~^2^(8) and <i>R</i>~4~^4^(10) rings, and sheets of
<i>R</i>~2~^2^(8) and <i>R</i>~6~^6^(20) rings
;
_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'
loop_
_publ_author_name
  'Boechat, Nubia'
  'Ferreira, Sabrina B.'
  'Glidewell, Christopher'
  'Low, John N.'
  'Skakle, Janet M. S.'
  'Wardell, Solange M. S. V.'
_chemical_formula_moiety  'C2 H3 N3 S'
_chemical_formula_sum  'C2 H3 N3 S'
_chemical_formula_iupac  'C2 H3 N3 S'
_chemical_formula_weight  101.13
_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  5.5718(5)
_cell_length_b  13.4573(17)
_cell_length_c  5.7875(5)
_cell_angle_alpha  90.00
_cell_angle_beta  109.984(6)
_cell_angle_gamma  90.00
_cell_volume  407.83(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  120(2)
_exptl_crystal_density_diffrn  1.647
_diffrn_ambient_temperature  120(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 -0.09495(9) 0.66383(5) 0.20459(8) 0.0231(2) Uani d . 1 . . S
  N2 0.3077(3) 0.55639(16) 0.1828(3) 0.0265(5) Uani d . 1 . . N
  N3 0.2533(3) 0.57916(15) 0.5659(3) 0.0207(4) Uani d . 1 . . N
  N4 0.0865(3) 0.62459(16) 0.6651(3) 0.0225(5) Uani d . 1 . . N
  C2 0.1817(3) 0.59265(18) 0.3254(3) 0.0192(5) Uani d . 1 . . C
  C5 -0.0989(4) 0.67071(19) 0.5026(4) 0.0231(5) Uani d . 1 . . C
  H21 0.4382 0.5178 0.2485 0.032 Uiso d R 1 . . H
  H22 0.2423 0.5705 0.0231 0.032 Uiso d R 1 . . H
  H5 -0.229(4) 0.709(2) 0.531(4) 0.033(6) Uiso d . 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 0.0227(3) 0.0278(4) 0.0179(3) 0.0044(2) 0.0057(2) 0.0033(2)
  N2 0.0253(8) 0.0391(15) 0.0153(8) 0.0089(8) 0.0073(6) 0.0045(8)
  N3 0.0229(8) 0.0224(13) 0.0171(7) 0.0007(7) 0.0072(6) -0.0006(7)
  N4 0.0262(9) 0.0229(13) 0.0201(8) -0.0012(8) 0.0099(7) -0.0023(7)
  C2 0.0204(9) 0.0181(13) 0.0181(9) -0.0012(8) 0.0053(7) 0.0020(8)
  C5 0.0253(10) 0.0239(15) 0.0219(10) 0.0005(9) 0.0104(8) -0.0006(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 C5 . 1.735(2) no
  S1 C2 . 1.745(2) no
  C2 N3 . 1.323(2) no
  C2 N2 . 1.345(3) no
  N2 H21 . 0.87 no
  N2 H22 . 0.89 no
  N3 N4 . 1.390(2) no
  N4 C5 . 1.293(3) no
  C5 H5 . 0.95(3) no