#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2000254.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000254
loop_
_publ_author_name
'Mogensen, P. K.'
'Simonsen, O.'
'Wainwright, C. E.'
'Underhill, A. E.'
_publ_section_title
;
Structures of 4,5-bis(methylthio)-3H-1,2-dithiole-3-thione and
1,2-dithiole-3-thione[5,4-b]-5,6-dihydro-1,4-dithiin
;
_journal_issue 9
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first 1905
_journal_page_last 1908
_journal_volume 47
_journal_year 1991
_chemical_formula_sum 'C5 H4 S5'
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_cell_angle_alpha 90
_cell_angle_beta 108.43(2)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 12.099(2)
_cell_length_b 17.613(2)
_cell_length_c 8.201(3)
_cell_volume 1658.0(10)
_diffrn_radiation_type mo
_diffrn_radiation_wavelength 0.71073
_exptl_absorpt_coefficient_mu 1.26
_exptl_crystal_density_diffrn 1.798
_exptl_crystal_density_meas 1.79
_exptl_crystal_F_000 912
_[local]_cod_data_source_file ab0174.cif
_[local]_cod_data_source_block ab0174b
_[local]_cod_cif_authors_sg_H-M P21/c
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S(11) .82687(6) .26059(4) .00260(10) 3.63(5)
S(12) .90616(6) .16022(4) .09990(10) 3.74(5)
C(13) 1.0314(2) .1991(2) .2415(3) 3.0(2)
S(13) 1.13528(7) .14172(5) .35720(10) 4.30(6)
C(14) 1.0318(2) .2800(2) .2453(3) 2.8(2)
S(15) 1.15418(6) .32193(4) .39243(9) 3.68(5)
C(16) 1.1130(3) .4200(2) .3866(4) 4.2(2)
C(17) 1.0556(3) .4506(2) .2087(4) 4.1(2)
S(18) .91016(6) .41268(4) .10600(10) 4.09(5)
C(19) .9372(2) .31630(10) .1341(3) 2.9(2)
S(21) .31435(6) .00766(4) .29221(9) 3.46(5)
S(22) .41426(6) .09780(4) .26380(10) 3.59(5)
C(23) .5309(2) .0460(2) .2443(3) 3.0(2)
S(23) .64517(6) .09070(4) .21940(10) 4.21(6)
C(24) .5169(2) -.03430(10) .2552(3) 2.7(2)
S(25) .63315(6) -.09008(4) .23850(10) 3.71(5)
C(26) .5885(4) -.1839(2) .2717(8) 8.1(5)
C(27) .4717(4) -.2043(2) .2187(8) 8.0(5)
S(28) .36958(6) -.15214(4) .28990(10) 3.90(5)
C(29) .4144(2) -.0594(2) .2768(3) 2.80(5)
H(161) 1.054(3) .427(2) .459(4) ?
H(171) 1.049(3) .511(2) .217(4) ?
H(172) 1.109(3) .437(2) .131(4) ?
H(261) .636(3) -.224(2) .222(4) ?
H(271) .444(3) -.198(2) .077(4) ?
_cod_database_code 2000254