#------------------------------------------------------------------------------
#$Date: 2025-08-23 01:36:08 +0200 (Sat 23 de Aug de 2025) $
#$Revision: 301880 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/03/8100384.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_8100384
loop_
_publ_author_name
'Xue, Gang'
'Yu, Wen-Tao'
'Fang, Qi'
_publ_section_title
;
Crystal structure of 4,5-(ethoxyethylenedithio)-1,3-dithiole-2-thione, 
C₇H₈OS₅
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              323
_journal_page_last               324
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C7 H8 O S5'
_chemical_formula_structural     'C7 H8 O1 S5'
_chemical_formula_sum            'C7 H8 O S5'
_chemical_formula_weight         268.43
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.584(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3699(7)
_cell_length_b                   17.5725(15)
_cell_length_c                   7.5305(7)
_cell_measurement_temperature    293(2)
_cell_volume                     1076.60(16)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.656
_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_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C7 H8 O1 S5'
_cod_database_code               8100384
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
_atom_site_Wyckoff_symbol
S1 S 0.15168(10) 0.90920(4) -0.00294(11) 0.0577(2) Uani 1 4 d . . . e
S2 S 0.17686(8) 0.73991(4) -0.01138(9) 0.04294(18) Uani 1 4 d . . . e
S3 S 0.45681(8) 0.82697(3) 0.17200(9) 0.04138(17) Uani 1 4 d . . . e
S4 S 0.33451(8) 0.58917(4) 0.05823(10) 0.04346(18) Uani 1 4 d . . . e
S5 S 0.68031(8) 0.69669(4) 0.28829(10) 0.04579(18) Uani 1 4 d . . . e
O1 O 0.68993(19) 0.58769(9) 0.0349(2) 0.0403(4) Uani 1 4 d . . . e
C1 C 0.2560(3) 0.82952(14) 0.0485(3) 0.0404(6) Uani 1 4 d . . . e
C2 C 0.3518(3) 0.68733(13) 0.0891(3) 0.0372(5) Uani 1 4 d . . . e
C3 C 0.4842(3) 0.72817(13) 0.1743(3) 0.0370(5) Uani 1 4 d . . . e
C4 C 0.5119(3) 0.55845(14) 0.2283(3) 0.0436(6) Uani 1 4 d . . . e
H4A H 0.4932 0.5686 0.3484 0.052 Uiso 1 4 calc R . . e
H4B H 0.5241 0.5039 0.2173 0.052 Uiso 1 4 calc R . . e
C5 C 0.6716(3) 0.59705(13) 0.2136(3) 0.0396(5) Uani 1 4 d . . . e
H5A H 0.7623 0.5700 0.2951 0.048 Uiso 1 4 calc R . . e
C6 C 0.8554(3) 0.59860(18) 0.0175(4) 0.0534(7) Uani 1 4 d . . . e
H6A H 0.9271 0.5615 0.0918 0.064 Uiso 1 4 calc R . . e
H6B H 0.8931 0.6490 0.0606 0.064 Uiso 1 4 calc R . . e
C7 C 0.8622(3) 0.58996(17) -0.1770(4) 0.0549(7) Uani 1 4 d . . . e
H7A H 0.9730 0.5976 -0.1882 0.082 Uiso 1 4 calc R . . e
H7B H 0.7916 0.6270 -0.2500 0.082 Uiso 1 4 calc R . . e
H7C H 0.8265 0.5397 -0.2185 0.082 Uiso 1 4 calc R . . e
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 1.647(3) . y
S2 C1 1.727(3) . y
S2 C2 1.746(2) . y
S3 C1 1.720(3) . y
S3 C3 1.751(2) . y
S4 C2 1.742(2) . y
S4 C4 1.801(3) . y
S5 C3 1.754(2) . y
S5 C5 1.835(2) . y
O1 C5 1.399(3) . ?
O1 C6 1.434(3) . ?
C2 C3 1.349(3) . y
C4 C5 1.526(3) . y
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9800 . ?
C6 C7 1.487(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 2888371
2 PubChem 2305133
