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#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006389.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_2006389
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1997
_journal_volume 53
_journal_page_first  1153
_journal_page_last  1154
_publ_section_title
;
Redetermination of 1,3-Dimethylimidazole-2-thione
;
loop_
_publ_author_name
 'Tomlin, David W.'
 'Campbell, Daniel P.' ?
 'Fleitz, Paul A.'
 'Adams, W. Wade' ?
_chemical_name_common  '1,3-dimethylimidazole-2-thione'
_chemical_formula_sum  'C5 H8 N2 S'
_chemical_formula_structural  'C5 H8 N2 S'
_chemical_formula_weight  128.19
_chemical_melting_point  454
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
loop_
_symmetry_equiv_pos_as_xyz
 +x,+y,+z
 -x,-y,1/2+z
 +x,-y,-z
 -x,+y,1/2-z
 -x,-y,-z
 +x,+y,1/2-z
 -x,+y,+z
 +x,-y,1/2+z
 1/2+x,1/2+y,+z
 1/2-x,1/2-y,1/2+z
 1/2+x,1/2-y,-z
 1/2-x,1/2+y,1/2-z
 1/2-x,1/2-y,-z
 1/2+x,1/2+y,1/2-z
 1/2-x,1/2+y,+z
 1/2+x,1/2-y,1/2+z
_cell_length_a  8.4680(14)
_cell_length_b  11.1997(7)
_cell_length_c  6.8220(9)
_cell_angle_alpha  90.00000
_cell_angle_beta  90.00000
_cell_angle_gamma  90.00000
_cell_volume  646.99(14)
_cell_formula_units_Z  4
_cell_measurement_temperature  296
_exptl_crystal_density_diffrn  1.316
_exptl_crystal_density_meas  1.286
_diffrn_ambient_temperature  296
_refine_ls_R_factor_obs  .049
_refine_ls_wR_factor_obs  .040
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
 S 1.00000 .21604(14) .25000 .0509(9) Uani ? ?
 C1 1.00000 .3662(5) .25000 .038(3) Uani ? ?
 C2 1.0785(6) .5578(3) .25000 .050(2) Uani ? ?
 C3 1.2903(5) .3993(4) .25000 .060(3) Uani ? ?
 N1 1.1263(4) .4391(3) .25000 .0404(16) Uani ? ?
 H2 1.16815 .62375 .25000 .059(15) Uiso ? ?
 H3a 1.35625 .45833 .25000 .11(3) Uiso ? ?
 H3b 1.30688 .35417 .37479 .089(14) Uiso ? ?
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
 S .0453(8) .0293(6) .0780(13) .00000 .00000 .00000
 C1 .038(3) .033(2) .042(4) .00000 .00000 .00000
 C2 .060(2) .0336(19) .055(3) -.0045(18) .00000 .00000
 C3 .037(2) .057(3) .087(4) -.005(2) .00000 .00000
 N1 .0366(15) .0339(13) .051(2) -.0016(13) .00000 .00000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
 S C1 . . 1.681(5) y
 C1 N1 . 4_755 1.346(4) n
 C1 N1 . . 1.346(4) y
 C2 H2 . . 1.059(5) n
 C2 C2 . 4_755 1.329(7) y
 C2 N1 . . 1.390(5) y
 C3 H3a . . .866(5) n
 C3 H3b . 6 1.000(2) n
 C3 H3b . . 1.000(2) n
 C3 N1 . . 1.458(5) y
_cod_database_code 2006389