#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/01/4020198.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_4020198
loop_
_publ_author_name
'Wex, Brigitte'
'Kaafarani B. R.'
'Kirschbaum, Kristin'
'Neckers, Douglas, C.'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4502
_journal_page_last               4505
_journal_paper_doi               10.1021/jo048010w
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C16 H8 S3'
_chemical_formula_sum            'C16 H8 S3'
_chemical_formula_weight         296.40
_chemical_melting_point          510.6(5)
_space_group_IT_number           31
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   25.6814(5)
_cell_length_b                   6.0774(1)
_cell_length_c                   3.8911(1)
_cell_measurement_temperature    120(1)
_cell_volume                     607.31(2)
_diffrn_ambient_temperature      120(1)
_exptl_crystal_density_diffrn    1.621
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '237-238 C' was changed to '510.6(5)'
- it was converted from degrees Celsius(C) to Kelvins(K), the average
value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4020198
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y, z+1/2'
'-x, y, 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
S(1) S 0.165156(12) 1.50690(6) -0.36925(18) 0.01495(9) Uani 1 1 d . . .
S(2) S 0.0000 0.84417(8) 0.18015(16) 0.01419(11) Uani 1 2 d S . .
C(1) C 0.21178(6) 1.3118(3) -0.2611(5) 0.0175(3) Uani 1 1 d . . .
H(1) H 0.2473(10) 1.338(4) -0.332(9) 0.033(6) Uiso 1 1 d . . .
C(2) C 0.19166(6) 1.1295(3) -0.1125(5) 0.0163(3) Uani 1 1 d . . .
H(2) H 0.2100(9) 1.013(3) -0.031(8) 0.020(6) Uiso 1 1 d . . .
C(3) C 0.13563(6) 1.1384(3) -0.0826(5) 0.0139(3) Uani 1 1 d . . .
C(4) C 0.10180(6) 0.9796(3) 0.0519(5) 0.0148(3) Uani 1 1 d . . .
H(4) H 0.1145(8) 0.841(4) 0.146(9) 0.024(6) Uiso 1 1 d . . .
C(5) C 0.04882(6) 1.0238(2) 0.0393(5) 0.0128(3) Uani 1 1 d . . .
C(6) C 0.02834(5) 1.2209(2) -0.1017(5) 0.0122(2) Uani 1 1 d . . .
C(7) C 0.06201(5) 1.3813(3) -0.2291(5) 0.0130(3) Uani 1 1 d . . .
H(7) H 0.0483(8) 1.517(3) -0.307(8) 0.014(6) Uiso 1 1 d . . .
C(8) C 0.11539(6) 1.3383(2) -0.2170(5) 0.0131(3) 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
S(1) C(1) 1.7368(16) . ?
S(1) C(8) 1.7418(16) . ?
S(2) C(5) 1.7506(16) . ?
S(2) C(5) 1.7506(16) 4 ?
C(1) C(2) 1.352(2) . ?
C(1) H(1) 0.97(3) . ?
C(2) C(3) 1.444(2) . ?
C(2) H(2) 0.91(2) . ?
C(3) C(4) 1.400(2) . ?
C(3) C(8) 1.421(2) . ?
C(4) C(5) 1.388(2) . ?
C(4) H(4) 0.97(2) . ?
C(5) C(6) 1.419(2) . ?
C(6) C(7) 1.394(2) . ?
C(6) C(6) 1.456(3) 4 ?
C(7) C(8) 1.396(2) . ?
C(7) H(7) 0.94(2) . ?
