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#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2101526.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_2101526
loop_
_publ_author_name
'Hellier, D.G.'
'Luger, P.'
'Buschmann, J.'
_publ_section_title
;
 Chemistry of the S=O bond. 13. Structures of isomers 1 (I) and 2 (II)
 of 4-methyl-1,3,2-dioxathiane 2-oxide and 1,3,2-dioxathiepane 2-oxide
 (III) at 256, 240 and 228 K
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              505
_journal_page_last               508
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C4 H8 O3 S'
_[local]_cod_chemical_formula_sum_orig 'C4 H8 O3 S1'
_chemical_formula_weight         136.17
_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.204(6)
_cell_length_b                   13.670(11)
_cell_length_c                   6.041(6)
_cell_volume                     594.91
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71068
_exptl_absorpt_coefficient_mu    0.449
_[local]_cod_data_source_file    hu0421.cif
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S(1) 0.2987(2) 0.79960(10) 0.0616(3) 0.0364(4)
O(1) 0.4551(6) 0.8577(4) 0.1296(8) 0.049(2)
O(2) 0.1294(6) 0.8730(3) 0.0103(7) 0.0350(10)
C(3) 0.0767(9) 0.9407(4) 0.1900(10) 0.032(2)
C(4) 0.0226(9) 0.8832(5) 0.3910(10) 0.039(2)
C(5) 0.1690(10) 0.8106(5) 0.4630(10) 0.041(2)
O(6) 0.2175(7) 0.7463(3) 0.2760(7) 0.0420(10)
C(6) -0.0800(10) 1.0014(5) 0.098(2) 0.047(2)
H(3) 0.198(8) 0.983(4) 0.240(10) 0.03(2)
H(41) 0.020(10) 0.940(7) 0.55(2) 0.11(4)
H(42) -0.088(9) 0.852(4) 0.340(10) 0.03(2)
H(51) 0.290(10) 0.849(7) 0.52(2) 0.13(4)
H(52) 0.110(10) 0.761(6) 0.610(10) 0.10(3)
H(61) -0.040(10) 1.027(7) -0.07(2) 0.11(4)
H(62) -0.188(9) 0.954(4) 0.090(10) 0.04(2)
H(63) -0.100(10) 1.053(5) 0.250(10) 0.07(2)