#------------------------------------------------------------------------------
#$Date: 2025-08-19 22:06:29 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301812 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/09/4020928.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_4020928
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            'C14 H12 S4'
_chemical_formula_weight         308.48
_chemical_name_common            2(3)
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5766(2)
_cell_length_b                   9.0725(2)
_cell_length_c                   16.9590(3)
_cell_measurement_temperature    200(2)
_cell_volume                     1473.46(5)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.391
_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               4020928
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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 1.05077(5) -0.15604(7) 0.75286(3) 0.04789(19) Uani 1 1 d . . .
C2 C 0.93889(17) -0.0800(2) 0.68894(11) 0.0344(4) Uani 1 1 d . . .
C3 C 0.85753(18) -0.01875(19) 0.64550(11) 0.0329(4) Uani 1 1 d . . .
C4 C 0.76588(18) 0.0505(2) 0.59624(10) 0.0330(4) Uani 1 1 d . . .
C5 C 0.68631(18) 0.1110(2) 0.55147(10) 0.0343(4) Uani 1 1 d . . .
S6 S 0.56724(5) 0.18446(6) 0.49065(3) 0.03958(17) Uani 1 1 d . . .
C7 C 0.67727(19) 0.28989(19) 0.42372(11) 0.0310(4) Uani 1 1 d . . .
H7A H 0.612(2) 0.341(2) 0.3910(12) 0.041(6) Uiso 1 1 d . . .
H7B H 0.731(2) 0.361(2) 0.4556(13) 0.046(6) Uiso 1 1 d . . .
C8 C 0.76986(17) 0.19061(18) 0.37428(10) 0.0275(4) Uani 1 1 d . . .
H8A H 0.715(2) 0.116(2) 0.3484(11) 0.033(5) Uiso 1 1 d . . .
H8B H 0.834(2) 0.142(2) 0.4087(11) 0.034(5) Uiso 1 1 d . . .
C9 C 1.1514(2) -0.2764(2) 0.68820(12) 0.0373(4) Uani 1 1 d . . .
H9A H 1.211(2) -0.328(3) 0.7236(14) 0.051(7) Uiso 1 1 d . . .
H9B H 1.091(3) -0.347(3) 0.6664(15) 0.063(8) 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 1.6731(19) . ?
S1 C9 1.8231(19) . ?
C2 C3 1.208(3) . ?
C3 C4 1.365(3) . ?
C4 C5 1.208(3) . ?
C5 S6 1.6758(19) . ?
S6 C7 1.8204(18) . ?
C7 C8 1.517(2) . ?
C8 C9 1.515(2) 5_756 ?
C9 C8 1.515(2) 5_756 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 21580174
