#------------------------------------------------------------------------------
#$Date: 2025-08-19 22:06:29 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301812 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/09/4020927.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_4020927
loop_
_publ_author_name
'Daniel B. Werz'
'Rolf Gleiter'
'Frank Rominger'
_publ_section_title
;
 Cyclic Tetra- and Hexaynes Containing 1,4-Donor-Substituted
 Butadiyne Units: Synthesis and Supramolecular Organization
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2945
_journal_page_last               2952
_journal_paper_doi               10.1021/jo035882+
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C12 H8 S4'
_chemical_formula_weight         280.42
_chemical_name_common            2(2)
_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                 96.9170(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   14.1411(2)
_cell_length_b                   17.84450(10)
_cell_length_c                   7.78110(10)
_cell_measurement_temperature    200(2)
_cell_volume                     1949.20(4)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.433
_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_database_code               4020927
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
S1 S -0.05668(3) 0.29753(3) 0.22309(7) 0.04710(15) Uani 1 1 d . . .
S2 S -0.41528(4) 0.02064(3) 0.28098(6) 0.04208(14) Uani 1 1 d . . .
S3 S -0.63201(3) 0.19772(3) 0.15572(7) 0.03913(13) Uani 1 1 d . . .
S4 S -0.26619(3) 0.47174(3) 0.31924(7) 0.04172(14) Uani 1 1 d . . .
S5 S 0.12673(3) 0.15187(3) 0.19402(6) 0.03820(13) Uani 1 1 d . . .
S6 S -0.23009(3) -0.12513(3) 0.25048(6) 0.03795(13) Uani 1 1 d . . .
C2 C -0.13515(13) 0.22811(11) 0.2436(2) 0.0406(5) Uani 1 1 d . . .
C3 C -0.19468(14) 0.18058(11) 0.2530(2) 0.0380(4) Uani 1 1 d . . .
C4 C -0.26395(14) 0.12738(11) 0.2619(2) 0.0381(4) Uani 1 1 d . . .
C5 C -0.32612(13) 0.08219(10) 0.2692(2) 0.0383(4) Uani 1 1 d . . .
C7 C -0.51149(14) 0.08710(11) 0.3030(2) 0.0352(4) Uani 1 1 d . . .
H7A H -0.4865(11) 0.1253(9) 0.377(2) 0.030(5) Uiso 1 1 d . . .
H7B H -0.5575(13) 0.0583(11) 0.359(2) 0.052(6) Uiso 1 1 d . . .
C8 C -0.55180(14) 0.11926(11) 0.1302(2) 0.0355(4) Uani 1 1 d . . .
H8A H -0.5036(14) 0.1380(10) 0.066(2) 0.047(6) Uiso 1 1 d . . .
H8B H -0.5888(13) 0.0830(10) 0.060(2) 0.051(6) Uiso 1 1 d . . .
C10 C -0.55089(12) 0.26621(10) 0.1972(2) 0.0323(4) Uani 1 1 d . . .
C11 C -0.49169(12) 0.31427(10) 0.2218(2) 0.0312(4) Uani 1 1 d . . .
C12 C -0.42145(12) 0.36723(10) 0.2510(2) 0.0326(4) Uani 1 1 d . . .
C13 C -0.35797(12) 0.41217(10) 0.2768(2) 0.0344(4) Uani 1 1 d . . .
C15 C -0.16986(14) 0.40338(12) 0.3537(2) 0.0373(4) Uani 1 1 d . . .
H15A H -0.1205(13) 0.4307(10) 0.420(2) 0.049(6) Uiso 1 1 d . . .
H15B H -0.1937(12) 0.3631(10) 0.418(2) 0.045(6) Uiso 1 1 d . . .
C16 C -0.14140(14) 0.37507(11) 0.1857(2) 0.0361(4) Uani 1 1 d . . .
H16A H -0.1980(12) 0.3551(9) 0.113(2) 0.032(5) Uiso 1 1 d . . .
H16B H -0.1085(13) 0.4120(10) 0.131(3) 0.048(6) Uiso 1 1 d . . .
C22 C 0.05018(12) 0.08126(10) 0.2104(2) 0.0318(4) Uani 1 1 d . . .
C23 C -0.00717(12) 0.03235(10) 0.2199(2) 0.0317(4) Uani 1 1 d . . .
C24 C -0.07545(12) -0.02178(10) 0.2287(2) 0.0316(4) Uani 1 1 d . . .
C25 C -0.13823(12) -0.06699(10) 0.2350(2) 0.0327(4) Uani 1 1 d . . .
C27 C -0.22931(13) -0.12260(11) 0.4855(2) 0.0333(4) Uani 1 1 d . . .
H27A H -0.2203(12) -0.0724(10) 0.517(2) 0.032(5) Uiso 1 1 d . . .
H27B H -0.2967(14) -0.1375(10) 0.505(2) 0.048(5) Uiso 1 1 d . . .
C28 C 0.15557(15) 0.17442(11) 0.4240(2) 0.0351(4) Uani 1 1 d . . .
H28A H 0.0990(12) 0.1724(9) 0.474(2) 0.033(5) Uiso 1 1 d . . .
H28B H 0.1796(12) 0.2232(11) 0.424(2) 0.049(6) Uiso 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 C2 1.684(2) . ?
S1 C16 1.831(2) . ?
S2 C5 1.683(2) . ?
S2 C7 1.8283(19) . ?
S3 C10 1.6807(18) . ?
S3 C8 1.8276(19) . ?
S4 C13 1.6795(18) . ?
S4 C15 1.8241(19) . ?
S5 C22 1.6760(19) . ?
S5 C28 1.8312(19) . ?
S6 C25 1.6781(18) . ?
S6 C27 1.8280(18) . ?
C2 C3 1.203(3) . ?
C3 C4 1.372(3) . ?
C4 C5 1.199(3) . ?
C7 C8 1.509(3) . ?
C10 C11 1.198(2) . ?
C11 C12 1.370(2) . ?
C12 C13 1.202(2) . ?
C15 C16 1.501(3) . ?
C22 C23 1.200(2) . ?
C23 C24 1.373(2) . ?
C24 C25 1.205(2) . ?
C27 C28 1.504(3) 3_556 ?
C28 C27 1.504(3) 3_556 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168327508
