#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011562.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_2011562
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e522
_journal_page_last  e523
_publ_section_title
;
meso-2,2'-Diphenyl-3,3',4,4'-tetrahydro-2,2'-bifuran-5,5'(2H,2'H)-dione
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Billing, David G.'
  'Holzapfel, Cedric W.'
  'Blann, Kevin'
  'Williams, D. Bradley G.'
_chemical_formula_moiety  'C20 H18 O4'
_chemical_formula_sum  'C20 H18 O4'
_chemical_formula_weight  322.34
_symmetry_cell_setting  Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  9.4950(11)
_cell_length_b  8.4241(10)
_cell_length_c  10.0938(12)
_cell_angle_alpha  90.00
_cell_angle_beta  95.876(2)
_cell_angle_gamma  90.00
_cell_volume  803.13(16)
_cell_formula_units_Z  2
_cell_measurement_temperature  296(2)
_exptl_crystal_density_diffrn  1.333
_diffrn_ambient_temperature  296(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  .42506(10)  .20034(11)  .48129(10)  .0407(3) Uani d . 1 . . O
  O2  .21582(13)  .31815(15)  .44174(14)  .0650(4) Uani d . 1 . . O
  C1  .48913(13)  .06504(15)  .55417(13)  .0345(3) Uani d . 1 . . C
  C2  .38075(14)  .01501(19)  .65050(14)  .0433(4) Uani d . 1 . . C
  H2A  .37118(19)  -.1007(16)  .65288(15)  .0605(18) Uiso calc R 1 . . H
  H2B  .4093(4)  .0535(5)  .7408(13)  .0605(18) Uiso calc R 1 . . H
  C3  .24314(16)  .0921(2)  .59360(17)  .0518(4) Uani d . 1 . . C
  H3A  .1813(9)  .0152(11)  .5477(6)  .0605(18) Uiso calc R 1 . . H
  H3B  .1954(7)  .1397(7)  .6631(10)  .0605(18) Uiso calc R 1 . . H
  C4  .28577(15)  .21559(18)  .49914(16)  .0455(4) Uani d . 1 . . C
  C5  .62953(14)  .11815(15)  .62579(13)  .0365(3) Uani d . 1 . . C
  C6  .69373(16)  .02845(19)  .73146(14)  .0444(4) Uani d . 1 . . C
  H6  .6449(10)  -.0666(19)  .7623(6)  .0605(18) Uiso calc R 1 . . H
  C7  .82505(17)  .0712(2)  .79351(16)  .0524(4) Uani d . 1 . . C
  H7  .8686(9)  .0078(14)  .8648(15)  .0605(18) Uiso calc R 1 . . H
  C8  .89365(17)  .2047(2)  .75318(18)  .0550(4) Uani d . 1 . . C
  H8  .9859(18)  .2343(6)  .7970(9)  .0605(18) Uiso calc R 1 . . H
  C9  .83004(16)  .2958(2)  .64999(18)  .0534(4) Uani d . 1 . . C
  H9  .8791(11)  .393(2)  .6207(7)  .0605(18) Uiso calc R 1 . . H
  C10  .69853(15)  .25390(18)  .58666(16)  .0438(4) Uani d . 1 . . C
  H10  .6557(9)  .3175(14)  .5169(15)  .0605(18) 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  .0416(5)  .0350(5)  .0448(6)  .0065(4)  .0009(4)  .0058(4)
  O2  .0591(7)  .0560(7)  .0767(9)  .0224(6)  -.0091(6)  -.0005(6)
  C1  .0359(6)  .0334(6)  .0340(6)  .0042(5)  .0031(5)  .0054(5)
  C2  .0438(8)  .0512(8)  .0363(7)  .0014(6)  .0108(6)  .0025(6)
  C3  .0404(8)  .0613(10)  .0551(9)  .0050(6)  .0124(6)  -.0054(8)
  C4  .0416(7)  .0438(8)  .0495(9)  .0091(6)  -.0033(6)  -.0092(6)
  C5  .0382(7)  .0368(7)  .0349(7)  .0033(5)  .0050(5)  -.0025(5)
  C6  .0493(8)  .0456(8)  .0378(7)  .0047(6)  .0012(6)  .0022(6)
  C7  .0497(9)  .0636(10)  .0419(8)  .0126(7)  -.0043(6)  -.0015(7)
  C8  .0397(8)  .0681(11)  .0558(10)  .0024(7)  -.0019(7)  -.0139(8)
  C9  .0447(8)  .0540(9)  .0618(10)  -.0070(7)  .0066(7)  -.0062(7)
  C10  .0432(7)  .0424(8)  .0456(8)  .0003(6)  .0043(6)  .0017(6)
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 C4 . 1.3590(17) yes
  O1 C1 . 1.4556(15) yes
  O2 C4 . 1.2019(18) yes
  C1 C5 . 1.5174(18) yes
  C1 C2 . 1.5450(19) yes
  C1 C1 3_656 1.577(3) yes
  C2 C3 . 1.518(2) ?
  C2 H2A .  .9792 ?
  C2 H2B .  .9792 ?
  C3 C4 . 1.495(2) ?
  C3 H3A .  .9611 ?
  C3 H3B .  .9611 ?
  C5 C10 . 1.395(2) ?
  C5 C6 . 1.3954(19) ?
  C6 C7 . 1.384(2) ?
  C6 H6 .  .9916 ?
  C7 C8 . 1.382(3) ?
  C7 H7 .  .9556 ?
  C8 C9 . 1.382(2) ?
  C8 H8 .  .9727 ?
  C9 C10 . 1.389(2) ?
  C9 H9 .  .9992 ?
  C10 H10 .  .9438 ?
_cod_database_code 2011562