#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2004087.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_2004087
_publ_section_title
;
Symmetrically Substituted Thiourea Derivatives
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              2446
_journal_page_last               2450
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C13 H12 N2 S'
_chemical_formula_weight         228.31
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.951(2)
_cell_length_b                   25.576(9)
_cell_length_c                   5.689(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1156.9(6)
_exptl_crystal_density_diffrn    1.311
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               2004087
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S 1 0.4141(2) 0.2500 0.6124(2) 0.0448(5)
C1 1 0.2557(6) 0.2500 0.4168(8) 0.0347(11)
N1 1 0.1881(4) 0.29421(12) 0.3286(6) 0.0466(8)
C2 1 0.2357(4) 0.34551(13) 0.3963(7) 0.0391(8)
C3 1 0.1842(5) 0.3660(2) 0.6105(7) 0.0496(10)
C4 1 0.2228(6) 0.4168(2) 0.6653(8) 0.0557(11)
C5 1 0.3169(6) 0.4471(2) 0.5129(9) 0.0554(12)
C6 1 0.3665(5) 0.4269(2) 0.3001(9) 0.0573(12)
C7 1 0.3252(5) 0.3762(2) 0.2402(8) 0.0483(10)
H1N 1 0.1172(58) 0.2934(16) 0.1798(81) 0.064(12)
H3 1 0.1081(56) 0.3429(16) 0.7149(85) 0.064(13)
H4 1 0.1838(69) 0.4353(18) 0.8204(98) 0.090(17)
H5 1 0.3321(53) 0.4758(14) 0.5394(74) 0.046(12)
H6 1 0.4249(55) 0.4498(17) 0.1932(81) 0.060(12)
H7 1 0.3551(47) 0.3632(13) 0.0941(69) 0.036(9)