#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2009056.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_2009056
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_publ_section_title
;
A cyclic dimer of ethyleneglycol maleate
;
loop_
_publ_author_name
  'Foxon, Simon P.'
  'Semlyen, J. Anthony'
  'Wood, Barry R.'
_chemical_formula_moiety  'C12 H12 O8'
_chemical_formula_sum  'C12 H12 O8'
_chemical_formula_structural  '[CH2CH2O.CO.CHCH.CO.O]2'
_chemical_formula_weight  284.22
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P b c n'
loop_
_symmetry_equiv_pos_as_xyz
  '  +x,  +y,  +z'
  '1/2-x,1/2-y,1/2+z'
  '1/2+x,1/2-y,  -z'
  '  -x,  +y,1/2-z'
  '  -x,  -y,  -z'
  '1/2+x,1/2+y,1/2-z'
  '1/2-x,1/2+y,  +z'
  '  +x,  -y,1/2+z'
_cell_length_a  9.929(3)
_cell_length_b  8.895(2)
_cell_length_c  14.482(4)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  1279.0(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.476
_diffrn_ambient_temperature  150(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  O1  .44670(13)  -.03168(14)  .62584(9)  .0348(4) Uani d . 1 . . O
  O2  .63888(12)  .10046(15)  .60779(8)  .0309(4) Uani d . 1 . . O
  O3  .25295(12)  .16158(15)  .72149(8)  .0323(4) Uani d . 1 . . O
  O4  .11998(13)  .09292(15)  .60202(9)  .0362(4) Uani d . 1 . . O
  C1  .71508(19)  -.0141(2)  .65669(14)  .0356(5) Uani d . 1 . . C
  H1A  .7583  -.0812  .6130  .043 Uiso calc R 1 . . H
  H1B  .6556  -.0729  .6956  .043 Uiso calc R 1 . . H
  C2  .50478(18)  .0808(2)  .60149(11)  .0250(4) Uani d . 1 . . C
  C3  .44016(18)  .2151(2)  .56003(12)  .0280(4) Uani d . 1 . . C
  H3  .4913  .2785  .5229  .034 Uiso calc R 1 . . H
  C4  .31079(18)  .2475(2)  .57447(11)  .0282(4) Uani d . 1 . . C
  H4  .2765  .3332  .5462  .034 Uiso calc R 1 . . H
  C5  .21725(17)  .1577(2)  .63198(12)  .0262(4) Uani d . 1 . . C
  C6  .18116(18)  .0638(2)  .78561(13)  .0361(5) Uani d . 1 . . C
  H6A  .1278  -.0092  .7520  .043 Uiso calc R 1 . . H
  H6B  .1214  .1226  .8244  .043 Uiso calc R 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  .0315(7)  .0281(7)  .0448(8)  .0000(6)  -.0024(6)  -.0008(6)
  O2  .0231(7)  .0414(8)  .0283(7)  .0040(6)  -.0020(5)  -.0001(6)
  O3  .0260(6)  .0453(9)  .0255(6)  -.0007(6)  -.0006(5)  -.0062(6)
  O4  .0300(8)  .0394(8)  .0391(8)  .0012(6)  -.0101(6)  -.0018(6)
  C1  .0309(10)  .0412(11)  .0347(10)  -.0033(9)  -.0039(8)  .0104(9)
  C2  .0251(9)  .0298(9)  .0201(9)  -.0053(7)  .0014(7)  .0007(8)
  C3  .0313(9)  .0301(10)  .0225(9)  .0013(7)  -.0005(7)  -.0002(8)
  C4  .0332(9)  .0276(9)  .0238(9)  .0004(7)  -.0060(7)  .0055(8)
  C5  .0227(9)  .0267(9)  .0292(9)  -.0032(7)  -.0036(7)  .0089(8)
  C6  .0222(9)  .0547(12)  .0316(10)  .0017(9)  .0032(8)  -.0082(9)
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 C2 . 1.207(2) yes
  O2 C2 . 1.346(2) yes
  O2 C1 . 1.453(2) yes
  O3 C5 . 1.344(2) no
  O3 C6 . 1.458(2) no
  O4 C5 . 1.206(2) no
  C1 C6 4_656 1.496(3) no
  C2 C3 . 1.483(2) yes
  C3 C4 . 1.333(3) yes
  C4 C5 . 1.481(3) no
  C6 C1 4_656 1.497(3) yes