#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000763.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_2000763
loop_
_publ_author_name
'Paulus, E. F.'
'Porz, C.'
_publ_section_title
;
 Structure of
 <i>meso</i>-(<i>R</i>,<i>R</i>,<i>S</i>,<i>S</i>)-<i>trans</i>-4,5,4',5'-tetrahydroxy-2,2'-bi(1,3-thiaoxolane)-dimethylacetamide
 (1:2)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1267
_journal_page_last               1269
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C6 H10 O6 S2,2(C4 H9 N1 O1)'
_chemical_formula_sum            'C14 H28 N2 O8 S2'
_chemical_formula_weight         416.5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.300(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.782(2)
_cell_length_b                   9.058(2)
_cell_length_c                   9.766(2)
_cell_volume                     984.7
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    2.788
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      1.40
_exptl_crystal_F_000             444
_[local]_cod_data_source_file    bx0561.cif
_[local]_cod_data_source_block   bx0561_structure_1_of_1
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1) .4797(2) .0555(2) .5441(2) .0340(10)
C(2) .5440(2) .0847(3) .8277(2) .0410(10)
C(3) .4123(2) .0588(2) .7429(2) .0390(10)
C(4) .1240(3) .3894(5) .7755(4) .083(2)
C(5) .0593(2) .2845(3) .6570(3) .0560(10)
C(6) -.1223(3) .2049(5) .4726(4) .0800(10)
C(7) -.1243(4) .4351(5) .6118(5) .092(2)
N(1) -.0563(2) .3063(2) .5893(2) .0630(10)
O(1) .40840(10) -.01880(10) .61470(10) .0370(10)
O(2) .6008(2) -.0365(2) .9104(2) .0540(10)
O(3) .3544(2) .1947(2) .7126(2) .0470(10)
O(4) .11250(10) .1794(2) .6231(2) .0640(10)
S(1) .60680(10) .13850(10) .68720(10) .0440(10)
H(O2) .599(2) -.110(3) .864(3) ?
H(O3) .284(2) .185(3) .681(3) ?
H(1) .5601(15) -.132(2) .514(2) ?
H(2) .5583(16) .168(2) .893(2) ?
H(3) .3732(15) -.008(2) .7939(19) ?
H(41) .100(3) .405(4) .834(4) ?
H(42) .198(5) .328(5) .844(6) ?
H(43) .187(4) .450(5) .752(5) ?
H(61) -.083(3) .121(4) .468(5) ?
H(62) -.138(3) .251(4) .390(5) ?
H(63) -.207(3) .183(4) .474(4) ?
H(71) -.092(3) .470(4) .701(4) ?
H(72) -.163(4) .488(5) .524(5) ?
H(73) -.203(4) .390(4) .621(5) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) O(1) 1.421(3)
C(2) O(2) 1.396(3)
C(3) O(1) 1.423(3)
C(4) C(5) 1.496(5)
C(5) O(4) 1.243(3)
C(7) N(1) 1.472(5)
C(1) S(1) 1.838(2)
C(2) C(3) 1.516(3)
C(2) S(1) 1.828(3)
C(3) O(3) 1.391(3)
C(5) N(1) 1.317(3)
C(6) N(1) 1.470(4)
_cod_database_code 2000763