#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005126.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_2005126
_journal_name_full  'Acta Crystallographica'
_journal_year      1996
_journal_volume    	C52
_journal_page_first    	1699
_journal_page_last    	1701
_publ_section_title    	
;
2,5-Dithiahexane-1,6-diyl-4,4'-bis(1,3-dioxolan-2-one)
;
_chemical_formula_moiety    	'C10 H14 O6 S2'
_chemical_formula_sum    	'C10 H14 O6 S2'
_chemical_formula_weight    	294.33
_symmetry_cell_setting    	monoclinic
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'
_symmetry_space_group_name_H-M    	'P 21/c'
_cell_length_a    	11.614(14)
_cell_length_b    	5.288(5)
_cell_length_c    	10.602(15)
_cell_angle_alpha    	90.
_cell_angle_beta    	110.02(3)
_cell_angle_gamma    	90.
_cell_volume    	611.8(13)
_cell_formula_units_Z    	2
_exptl_crystal_density_diffrn    	1.598
_cell_measurement_temperature    	150.0(2)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O1' 1 0.9150(3) -0.5334(6) 0.2877(3) 0.0240(8)
C2' 1 0.8593(4) -0.4815(9) 0.1590(5) 0.0265(11)
O2' 1 0.8715(3) -0.6010(7) 0.0681(3) 0.0367(10)
O3' 1 0.7898(3) -0.2715(6) 0.1410(3) 0.0285(9)
C4' 1 0.8047(4) -0.1571(9) 0.2709(4) 0.0230(10)
H4' 1 0.8573(4) -0.0074(9) 0.2848(4) 0.028
C5' 1 0.8696(4) -0.3657(8) 0.3691(4) 0.0217(10)
H5'A 1 0.9365(4) -0.2976(8) 0.4440(4) 0.026
H5'B 1 0.8130(4) -0.4532(8) 0.4033(4) 0.026
C1 1 0.6823(4) -0.0860(9) 0.2786(4) 0.0244(10)
H1A 1 0.6915(4) -0.0622(9) 0.3723(4) 0.029
H1B 1 0.6266(4) -0.2266(9) 0.2451(4) 0.029
S2 1 0.61256(10) 0.1960(2) 0.18693(11) 0.0242(5)
C3 1 0.5542(4) 0.0897(9) 0.0143(4) 0.0229(10)
H3A 1 0.5294(4) 0.2358(9) -0.0441(4) 0.027
H3B 1 0.6194(4) 0.0051(9) -0.0068(4) 0.027