#------------------------------------------------------------------------------
#$Date: 2022-09-14 23:33:16 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/05/4020555.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_4020555
loop_
_publ_author_name
'Rosalice M. Silva'
'Mark D. Smith'
'James R. Gardinier'
_publ_section_title
;
 Unexpected New Chemistry of the Bis(thioimidazolyl)methanes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8755
_journal_page_last               8763
_journal_paper_doi               10.1021/jo051101o
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C9 H12 N4 S2'
_chemical_formula_sum            'C9 H12 N4 S2'
_chemical_formula_weight         240.35
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.5218(10)
_cell_length_b                   36.256(3)
_cell_length_c                   4.4236(3)
_cell_measurement_temperature    150(1)
_cell_volume                     2168.6(3)
_diffrn_ambient_temperature      150(1)
_exptl_crystal_density_diffrn    1.472
_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               4020555
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.14534(3) 0.813330(12) 0.63071(9) 0.02370(15) Uani 1 1 d . . .
C1 C 0.26613(14) 0.80344(5) 0.5831(4) 0.0195(4) Uani 1 1 d . . .
C2 C 0.40843(14) 0.77742(5) 0.4248(5) 0.0246(4) Uani 1 1 d . . .
H2 H 0.4533 0.7617 0.3216 0.033(7) Uiso 1 1 calc R . .
C3 C 0.43230(14) 0.80493(5) 0.6121(6) 0.0251(4) Uani 1 1 d . . .
H3 H 0.4973 0.8123 0.6670 0.033(6) Uiso 1 1 calc R . .
C4 C 0.33754(16) 0.85204(5) 0.9164(5) 0.0271(4) Uani 1 1 d . . .
H4A H 0.3347 0.8749 0.7991 0.043(7) Uiso 1 1 calc R . .
H4B H 0.3956 0.8525 1.0488 0.042(8) Uiso 1 1 calc R . .
H4C H 0.2776 0.8498 1.0394 0.032(7) Uiso 1 1 calc R . .
C5 C 0.2500 0.7500 0.2265(6) 0.0207(5) Uani 1 2 d S . .
H5 H 0.2038 0.7638 0.0947 0.021(5) Uiso 1 1 d R . .
N1 N 0.30592(11) 0.77610(4) 0.4090(4) 0.0188(3) Uani 1 1 d . . .
N2 N 0.34451(12) 0.82074(4) 0.7115(4) 0.0224(4) Uani 1 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.685(2) . ?
C1 N2 1.356(3) . ?
C1 N1 1.366(2) . ?
C2 C3 1.336(3) . ?
C2 N1 1.389(2) . ?
C2 H2 0.9500 . ?
C3 N2 1.390(3) . ?
C3 H3 0.9500 . ?
C4 N2 1.455(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 N1 1.456(2) 14_565 ?
C5 N1 1.456(2) . ?
C5 H5 0.9900 . ?
