#------------------------------------------------------------------------------
#$Date: 2018-06-14 15:53:24 +0300 (Thu, 14 Jun 2018) $
#$Revision: 208377 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/02/2000253.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_2000253
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_paper_doi               10.1107/S0108270191001786
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C5 H6 O S4'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.460(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.9750(10)
_cell_length_b                   14.7270(10)
_cell_length_c                   13.151(3)
_cell_volume                     1735.1(5)
_diffrn_radiation_type           mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    .99
_exptl_crystal_density_diffrn    1.61
_exptl_crystal_density_meas      1.62
_exptl_crystal_F_000             864
_cod_data_source_file            ab0174.cif
_cod_data_source_block           ab0174a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15

 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-08
;
_cod_original_cell_volume        1735.0(10)
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C5 H6 O1 S4'
_cod_database_code               2000253
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S(1) .27084(3) .38462(2) .32013(2) 4.00(2)
S(2) .22590(3) .45397(2) .44954(2) 3.79(2)
S(3) .35324(4) .63537(2) .51051(2) 4.36(2)
S(4) .55207(4) .60674(2) .31629(3) 5.01(2)
O(5) .47640(10) .44301(6) .20320(6) 4.96(7)
C(3) .34170(10) .54483(6) .42632(7) 3.22(6)
C(4) .42340(10) .54134(7) .34199(7) 3.35(6)
C(5) .40930(10) .46196(7) .27846(8) 3.73(7)
C(31) .2267(2) .60400(10) .60640(10) 5.30(10)
C(41) .4851(2) .66410(10) .19120(10) 6.20(10)
S(11) .26424(3) .17169(2) .54413(2) 4.23(2)
S(12) .28149(3) .03546(2) .51617(2) 3.97(2)
S(13) .10258(4) -.06708(2) .35600(2) 4.43(2)
S(14) -.07105(3) .11729(2) .29618(2) 4.69(2)
O(15) .06160(10) .26910(6) .44334(8) 5.28(7)
C(13) .14550(10) .03387(6) .41736(7) 3.20(6)
C(14) .07290(10) .11316(7) .39281(7) 3.40(6)
C(15) .11340(10) .19305(7) .45076(8) 3.67(7)
C(131) .2397(2) -.14430(10) .41380(10) 5.80(10)
C(141) .0259(2) .16470(10) .19390(10) 6.50(10)
H(31) .244(2) .661(2) .643(2) ?
H(32) .123(3) .5940(10) .578(2) ?
H(33) .266(2) .5460(10) .642(2) ?
H(41) .374(2) .691(2) .193(2) ?
H(42) .557(2) .707(2) .179(2) ?
H(43) .460(2) .6170(10) .143(2) ?
H(131) .343(3) -.121(2) .404(2) ?
H(132) .218(2) -.151(2) .486(2) ?
H(133) .218(2) -.193(2) .372(2) ?
H(141) .120(3) .135(2) .189(2) ?
H(142) .044(2) .231(2) .222(2) ?
H(143) -.043(2) .162(2) .139(2) ?
