#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007470.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_2007470
_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  'C7 H12 O4'
_chemical_formula_weight  160.17
_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  7.7068(11)
_cell_length_b  10.1645(12)
_cell_length_c  9.691(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  759.2(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.437
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  .035
_refine_ls_wR_factor_obs  .079
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  .06720(14)  .24644(10)  .15113(11)  .0478(4) Uani d . 1 . O
  O2  .12579(13)  .40598(9)  .31408(9)  .0412(3) Uani d . 1 . O
  C1 0  .3285(2)  .2500  .0362(5) Uani d S 1 . C
  C2  .1639(2)  .3154(2)  .0461(2)  .0551(5) Uani d . 1 . C
  C3  .3015(2)  .3983(2)  .1104(2)  .0613(5) Uani d . 1 . C
  C4  .2230(2)  .4846(2)  .2183(2)  .0523(5) Uani d . 1 . C
  H2A  .082(2)  .3715(17)  -.0063(16)  .053(5) Uiso d . 1 . H
  H2B  .208(3)  .245(2)  -.011(2)  .070(6) Uiso d . 1 . H
  H3A  .388(3)  .3428(18)  .1551(19)  .070(6) Uiso d . 1 . H
  H3B  .356(3)  .4555(19)  .041(2)  .084(7) Uiso d . 1 . H
  H4A  .145(2)  .5515(17)  .1790(18)  .062(5) Uiso d . 1 . H
  H4B  .308(2)  .5324(17)  .2744(18)  .060(5) 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  .0531(7)  .0402(6)  .0502(6)  .0068(5)  .0038(5)  -.0079(5)
  O2  .0404(6)  .0458(6)  .0375(6)  -.0089(5)  -.0038(5)  .0019(5)
  C1  .0391(11)  .0325(10)  .0370(10)  .000  -.0022(9)  .000
  C2  .0538(11)  .0690(12)  .0426(9)  .0110(9)  .0058(8)  -.0073(9)
  C3  .0461(10)  .0867(14)  .0512(10)  -.0047(11)  .0072(9)  .0077(10)
  C4  .0489(10)  .0558(10)  .0524(11)  -.0161(9)  .0001(9)  .0085(8)
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 . 1.3720(15) y
  O1 C2 . 1.443(2) y
  O2 C1 . 1.3948(14) y
  O2 C4 . 1.436(2) y
  C1 O1 4 1.3719(15) ?
  C1 O2 4 1.3948(14) ?
  C2 C3 . 1.491(3) y
  C2 H2A .  .99(2) ?
  C2 H2B .  .97(2) ?
  C3 C4 . 1.493(3) y
  C3 H3A .  .97(2) ?
  C3 H3B .  .98(2) ?
  C4 H4A .  .98(2) ?
  C4 H4B .  .98(2) ?