#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/74/2007472.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_2007472
loop_
_publ_author_name
'Bromley, Mark K.'
'Looney, Mark G.'
'Solomon, David H.'
'Gable, Robert W.'
'Helliwell, Madeleine'
'Hodge, Philip'
_publ_section_title
;
1,5,7,11-Tetraoxaspiro[5.5]undecane,
3,9-Dimethylidene-1,5,7,11-tetraoxaspiro[5.5]undecane and
1,5-Dioxa-7,11-dithiaspiro[5.5]undecane
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1019
_journal_page_last               1023
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C7 H12 O2 S2'
_chemical_formula_weight         192.29
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.478(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.1062(12)
_cell_length_b                   8.404(2)
_cell_length_c                   17.721(3)
_cell_measurement_temperature    293.0(10)
_cell_volume                     907.7(3)
_diffrn_ambient_temperature      293.0(10)
_exptl_crystal_density_diffrn    1.407
_refine_ls_R_factor_obs          .027
_refine_ls_wR_factor_obs         .072
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2007472
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C1 .0300(6) .0389(7) .0363(6) -.0005(5) -.0002(5) -.0007(5)
S1 .0441(2) .0478(2) .0448(2) -.00365(15) .00224(15) -.01165(15)
S2 .0733(3) .0442(2) .0540(3) .00982(18) .0086(2) .01070(17)
C2 .0403(8) .0722(11) .0448(8) .0038(8) .0067(7) -.0096(8)
C3 .0618(11) .0875(14) .0491(9) -.0112(10) .0179(8) .0048(9)
C4 .0817(14) .0633(12) .0596(11) -.0230(10) .0151(10) .0102(9)
O1 .0284(5) .0579(6) .0503(6) -.0038(4) .0029(4) -.0073(5)
O2 .0293(4) .0508(6) .0356(5) .0020(4) -.0003(4) -.0049(4)
C5 .0353(8) .0596(10) .0588(9) .0068(7) .0111(7) -.0043(8)
C6 .0471(8) .0481(9) .0428(8) .0011(7) .0116(6) -.0047(7)
C7 .0420(8) .0559(10) .0396(7) -.0053(7) .0018(6) -.0093(7)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
C1 .5241(2) .27431(16) .33889(7) .0351(3) Uani d . 1 . C
S1 .48210(6) .43071(5) .40666(2) .04559(15) Uani d . 1 . S
S2 .52463(8) .07699(5) .38457(3) .05698(17) Uani d . 1 . S
C2 .2119(3) .3750(2) .43389(10) .0522(4) Uani d . 1 . C
C3 .1990(3) .2123(3) .46910(11) .0655(5) Uani d . 1 . C
C4 .2467(4) .0786(3) .41561(12) .0678(5) Uani d . 1 . C
O1 .73355(15) .30389(13) .31491(6) .0455(3) Uani d . 1 . O
O2 .36066(14) .28837(12) .28118(5) .0387(2) Uani d . 1 . O
C5 .7900(2) .2100(2) .25024(10) .0509(4) Uani d . 1 . C
C6 .6164(3) .2241(2) .18707(9) .0456(4) Uani d . 1 . C
C7 .3951(3) .1890(2) .21645(9) .0459(4) Uani d . 1 . C
H2A .110(3) .386(2) .3922(10) .055(5) Uiso d . 1 . H
H2B .177(3) .456(2) .4689(11) .062(5) Uiso d . 1 . H
H3A .296(4) .205(3) .5154(13) .078(6) Uiso d . 1 . H
H3B .051(4) .196(3) .4848(13) .092(7) Uiso d . 1 . H
H4A .148(4) .079(3) .3737(14) .083(7) Uiso d . 1 . H
H4B .240(4) -.016(3) .4398(13) .085(7) Uiso d . 1 . H
H5A .804(3) .104(3) .2655(11) .062(5) Uiso d . 1 . H
H5B .924(4) .252(2) .2357(11) .070(6) Uiso d . 1 . H
H6A .617(3) .329(2) .1676(10) .053(5) Uiso d . 1 . H
H6B .644(3) .155(2) .1493(10) .056(5) Uiso d . 1 . H
H7A .384(3) .081(2) .2307(9) .046(4) Uiso d . 1 . H
H7B .277(3) .217(2) .1816(10) .051(5) Uiso d . 1 . H
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O2 . 1.3897(16) y
C1 O1 . 1.3944(15) y
C1 S1 . 1.8091(14) y
C1 S2 . 1.8452(14) y
S1 C2 . 1.8086(17) y
S2 C4 . 1.816(2) y
C2 C3 . 1.507(3) y
C2 H2A . .943(18) ?
C2 H2B . .95(2) ?
C3 C4 . 1.510(3) y
C3 H3A . .98(2) ?
C3 H3B . .97(2) ?
C4 H4A . .93(2) ?
C4 H4B . .90(2) ?
O1 C5 . 1.450(2) y
O2 C7 . 1.4448(18) y
C5 C6 . 1.499(2) y
C5 H5A . .93(2) ?
C5 H5B . .94(2) ?
C6 C7 . 1.506(2) y
C6 H6A . .946(19) ?
C6 H6B . .909(18) ?
C7 H7A . .944(17) ?
C7 H7B . .950(19) ?