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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013730.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_2013730
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2004
_journal_volume  60
_journal_page_first  o47
_journal_page_last  o49
_publ_section_title
;
Two dimorphs of 5-methylsulfanyl-1H-tetrazole
;
loop_
_publ_author_name
  'Natalya Fridman'
  'Moshe Kapon'
  'Menahem Kaftory'
_chemical_formula_moiety  'C2 H4 N4 S'
_chemical_formula_sum  'C2 H4 N4 S'
_chemical_formula_iupac  'C2 H4 N4 S'
_chemical_formula_weight  116.15
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P b c m'
_symmetry_space_group_name_Hall  '-P 2c 2b'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z+1/2'
  'x, -y+1/2, -z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, y, -z-1/2'
  '-x, y-1/2, z'
  'x, -y-1/2, z-1/2'
_cell_length_a  7.714(2)
_cell_length_b  9.833(2)
_cell_length_c  6.6790(10)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  506.61(18)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.523
_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
  S1 0.31157(10) 0.11585(7) 0.2500 0.0650(3) Uani d S 1 . . S
  N1 -0.0301(3) 0.1820(2) 0.2500 0.0511(6) Uani d S 1 . . N
  H1N -0.0106 0.2681 0.2500 0.077 Uiso calc SPR 0.79(3) . . H
  N2 -0.1892(3) 0.1228(2) 0.2500 0.0594(7) Uani d S 1 . . N
  N3 -0.1628(2) -0.0058(2) 0.2500 0.0534(6) Uani d S 1 . . N
  N4 0.0101(3) -0.0341(2) 0.2500 0.0457(6) Uani d S 1 . . N
  H4N 0.0569 -0.1134 0.2500 0.069 Uiso calc SPR 0.21(3) . . H
  C1 0.0922(3) 0.0843(2) 0.2500 0.0431(7) Uani d S 1 . . C
  C2 0.3906(3) -0.0567(3) 0.2500 0.0676(9) Uani d S 1 . . C
  H2A 0.3424 -0.1049 0.3620 0.101 Uiso calc PR 0.50 . . H
  H2B 0.5147 -0.0563 0.2601 0.101 Uiso calc PR 0.50 . . H
  H2C 0.3567 -0.1009 0.1279 0.101 Uiso calc PR 0.50 . . 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 0.0545(5) 0.0526(5) 0.0880(7) -0.0172(3) 0.000 0.000
  N1 0.0585(14) 0.0334(12) 0.0613(16) -0.0031(11) 0.000 0.000
  N2 0.0551(15) 0.0414(16) 0.0818(18) 0.0058(10) 0.000 0.000
  N3 0.0424(14) 0.0444(16) 0.0733(18) -0.0011(10) 0.000 0.000
  N4 0.0479(12) 0.0320(14) 0.0571(16) -0.0033(9) 0.000 0.000
  C1 0.0526(15) 0.0325(14) 0.0441(18) -0.0048(13) 0.000 0.000
  C2 0.0416(15) 0.067(2) 0.094(3) 0.0018(13) 0.000 0.000
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 C1 . 1.721(2) ?
  S1 C2 . 1.803(3) ?
  N1 C1 . 1.346(3) ?
  N1 N2 . 1.358(3) ?
  N1 H1N . 0.8600 ?
  N2 N3 . 1.281(3) ?
  N3 N4 . 1.363(3) ?
  N4 C1 . 1.325(3) ?
  N4 H4N . 0.8600 ?
  C2 H2A . 0.9600 ?
  C2 H2B . 0.9600 ?
  C2 H2C . 0.9600 ?