#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007471.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_2007471
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  1019
_journal_page_last  1023
_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
;
loop_
_publ_author_name
  'Bromley, Mark K.'
  'Looney, Mark G.'
  'Solomon, David H.'
  'Gable, Robert W.'
  'Helliwell, Madeleine'
  'Hodge, Philip'
_chemical_formula_sum  'C9 H12 O4'
_chemical_formula_weight  184.19
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P b c n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y+1/2, z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, y, -z+1/2'
  '-x, -y, -z'
  'x-1/2, y-1/2, -z-1/2'
  '-x-1/2, y-1/2, z'
  'x, -y, z-1/2'
_cell_length_a  10.175(2)
_cell_length_b  9.6082(14)
_cell_length_c  9.577(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  936.3(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.307
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  .043
_refine_ls_wR_factor_obs  .103
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
  O1  .55915(13)  .26159(14)  .15585(15)  .0566(5) Uani d . 1 . O
  O2  .58969(14)  .0928(2)  .32308(15)  .0592(5) Uani d . 1 . O
  C1  .5000  .1745(3)  .2500  .0487(7) Uani d S 1 . C
  C2  .6397(2)  .1910(3)  .0555(2)  .0599(6) Uani d . 1 . C
  C3  .7351(2)  .0983(2)  .1259(2)  .0544(6) Uani d . 1 . C
  C4  .6720(3)  .0100(3)  .2329(3)  .0648(7) Uani d . 1 . C
  C5  .8605(3)  .0947(3)  .0946(3)  .0768(8) Uani d . 1 . C
  H2A  .582(2)  .141(3)  -.007(2)  .077(8) Uiso d . 1 . H
  H2B  .6816(19)  .260(3)  .009(2)  .057(6) Uiso d . 1 . H
  H4A  .733(2)  -.034(2)  .283(3)  .068(7) Uiso d . 1 . H
  H4B  .614(3)  -.062(3)  .187(3)  .084(8) Uiso d . 1 . H
  H5A  .918(2)  .037(3)  .148(3)  .082(8) Uiso d . 1 . H
  H5B  .896(3)  .159(3)  .020(3)  .099(9) Uiso d . 1 . H
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
  O1  .0651(9)  .0489(8)  .0560(9)  .0029(7)  .0073(7)  .0108(7)
  O2  .0605(9)  .0642(9)  .0530(9)  .0094(8)  .0045(7)  .0135(7)
  C1  .053(2)  .0443(14)  .048(2)  .000  -.0024(14)  .000
  C2  .0659(15)  .0624(14)  .0515(13)  -.0021(12)  .0094(12)  .0102(12)
  C3  .0576(12)  .0502(11)  .0554(12)  -.0008(10)  .0078(11)  .0012(10)
  C4  .0615(13)  .0606(14)  .072(2)  .0143(13)  .0120(13)  .0166(14)
  C5  .064(2)  .077(2)  .090(2)  .0040(14)  .0126(15)  .011(2)
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
  O1 C1 . 1.369(2) y
  O1 C2 . 1.434(2) y
  O2 C1 . 1.392(2) y
  O2 C4 . 1.443(3) y
  C1 O1 4_655 1.370(2) ?
  C1 O2 4_655 1.392(2) ?
  C2 C3 . 1.480(3) y
  C2 H2A .  .96(2) ?
  C2 H2B .  .90(2) ?
  C3 C5 . 1.310(3) y
  C3 C4 . 1.477(3) y
  C4 H4A .  .89(2) ?
  C4 H4B . 1.01(3) ?
  C5 H5A .  .95(3) ?
  C5 H5B . 1.01(3) ?