#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/21/2012118.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_2012118
loop_
_publ_author_name
'Smith, Matt C.'
'Davies, Sian C.'
'Hughes, David L.'
'Evans, David J.'
_publ_section_title
;
1H-Pyrrole-2-carbothioamide
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              987
_journal_page_last               988
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C5 H6 N2 S'
_chemical_formula_sum            'C5 H6 N2 S'
_chemical_formula_weight         126.18
_chemical_name_common            pyrrole-2-thiocarboxamide
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 112.682(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.7411(9)
_cell_length_b                   7.5931(7)
_cell_length_c                   17.444(2)
_cell_measurement_temperature    293.0(10)
_cell_volume                     1190.5(2)
_diffrn_ambient_temperature      293.0(10)
_exptl_crystal_density_diffrn    1.408
_refine_ls_wR_factor_obs         .092
_[local]_cod_cif_authors_sg_H-M  'I 2/a'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2012118
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y, z'
'x+1/2, y+1/2, z+1/2'
'x+1, -y+1/2, z+1/2'
'-x, -y, -z'
'-x-1/2, y, -z'
'-x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z+1/2'
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
N1 .0424(7) .0618(8) .0378(6) .0103(6) .0151(5) .0077(6)
C2 .0357(6) .0415(7) .0366(6) .0004(5) .0123(5) .0019(5)
C3 .0425(8) .0524(9) .0469(8) .0074(7) .0179(6) .0109(7)
C4 .0474(8) .0571(10) .0591(10) .0095(7) .0284(8) .0079(8)
C5 .0546(9) .0706(11) .0456(9) .0097(8) .0266(8) .0078(8)
C21 .0361(6) .0422(7) .0356(7) -.0021(5) .0108(5) -.0031(5)
S22 .0399(2) .0539(3) .0368(2) .0078(2) .01057(15) -.00414(15)
N23 .0467(8) .0731(10) .0412(7) .0142(7) .0190(6) .0116(7)
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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
N1 .0179(2) .2233(2) .44519(8) .0474(3) Uani d . 1 . N
H1 .094(2) .170(3) .4748(14) .060(6) Uiso d . 1 . H
C2 -.0157(2) .2817(2) .36564(9) .0384(3) Uani d . 1 . C
C3 -.1457(2) .3788(2) .34391(11) .0471(4) Uani d . 1 . C
H3 -.196(2) .434(3) .2936(14) .065(6) Uiso d . 1 . H
C4 -.1886(2) .3781(2) .41145(12) .0522(4) Uani d . 1 . C
H4 -.275(2) .433(3) .4141(13) .056(5) Uiso d . 1 . H
C5 -.0849(2) .2823(3) .47322(11) .0547(4) Uani d . 1 . C
H5 -.079(2) .259(3) .5259(14) .068(6) Uiso d . 1 . H
C21 .0772(2) .2418(2) .32086(9) .0389(3) Uani d . 1 . C
S22 .23141(4) .11583(5) .36306(2) .0448(2) Uani d . 1 . S
N23 .0363(2) .3054(2) .24458(9) .0531(4) Uani d . 1 . N
H23A -.043(3) .363(3) .2218(14) .061(6) Uiso d . 1 . H
H23B .094(2) .293(3) .2193(13) .060(6) Uiso d . 1 . H
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
N1 C5 . 1.349(2) ?
N1 C2 . 1.371(2) ?
N1 H1 . .83(2) ?
C2 C3 . 1.386(2) ?
C2 C21 . 1.437(2) ?
C3 C4 . 1.394(2) ?
C3 H3 . .92(2) ?
C4 C5 . 1.368(3) ?
C4 H4 . .95(2) ?
C5 H5 . .92(2) ?
C21 N23 . 1.324(2) ?
C21 S22 . 1.6916(15) ?
N23 H23A . .84(2) ?
N23 H23B . .85(2) ?