#------------------------------------------------------------------------------
#$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008916.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_2008916
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  1591
_journal_page_last  1593
_publ_section_title
;
Tautom\'erie de la 4-(hydroxyph\'enylm\'ethyl\`ene) isochroman-1,3 dione
\`a l'\'etat solide
;
_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
  'Kakou-Yao, R.'
  'Saba, A.'
  'Ebby, N.'
  'Pierrot, M.'
  'Aycard, J. P.'
_chemical_formula_sum  'C16 H10 O4'
_chemical_formula_weight  266.25
_symmetry_cell_setting  'Monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
  +x,+y,+z
  -x,-y,-z
  -x,+y+1/2,-z+1/2
  +x,-y+1/2,+z+1/2
_cell_length_a  10.1700(10)
_cell_length_b  12.8970(10)
_cell_length_c  9.8010(10)
_cell_angle_alpha  90.000
_cell_angle_beta  105.3580(10)
_cell_angle_gamma  90.000
_cell_volume  1239.6(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  298
_exptl_crystal_density_diffrn  1.42
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_occupancy
  O2 0.44609(6) 0.05201(4) 0.66535(6) 0.0594(3) Uij 1.00
  O19 0.36510(6) -0.07669(5) 0.52356(7) 0.0676(3) Uij 1.00
  O20 0.15300(6) -0.05819(5) 0.32655(7) 0.0699(3) Uij 1.00
  O18 0.55125(7) 0.17496(5) 0.80735(7) 0.0783(4) Uij 1.00
  C10 0.28446(7) 0.19963(5) 0.48205(7) 0.0437(3) Uij 1.00
  C12 0.03068(7) 0.09442(6) 0.27437(8) 0.0452(4) Uij 1.00
  C5 0.21998(8) 0.27780(6) 0.38831(8) 0.0480(4) Uij 1.00
  C17 0.00121(9) 0.09795(6) 0.12800(9) 0.0548(4) Uij 1.00
  C9 0.38351(7) 0.23180(6) 0.60277(8) 0.0474(4) Uij 1.00
  C11 0.15635(8) 0.04245(6) 0.35658(8) 0.0490(4) Uij 1.00
  C14 -0.18493(8) 0.17305(7) 0.26236(9) 0.0596(4) Uij 1.00
  C15 -0.21350(9) 0.17678(6) 0.11667(9) 0.0578(4) Uij 1.00
  C4 0.26153(7) 0.08767(6) 0.45673(8) 0.0456(4) Uij 1.00
  C13 -0.06318(8) 0.13270(6) 0.34060(8) 0.0543(4) Uij 1.00
  C16 -0.11980(10)
  0.14003(7) 0.04948(8) 0.0599(5) Uij 1.00
  C6 0.25096(8) 0.38054(6) 0.41630(9) 0.0556(4) Uij 1.00
  C8 0.41206(8) 0.33667(7) 0.63146(9) 0.0581(4) Uij 1.00
  C1 0.46544(8) 0.15647(7) 0.70053(9) 0.0553(4) Uij 1.00
  C7 0.34594(9) 0.41089(7) 0.53960(10)
  0.0618(5) Uij 1.00
  C3 0.35770(8) 0.01694(6) 0.54500(9) 0.0519(4) Uij 1.00
  H5 0.15318 0.25790 0.30331 0.05000 Uiso 1.00
  H17 0.06601 0.07095 0.08160 0.05000 Uiso 1.00
  H14 -0.25083 0.19915 0.30796 0.05000 Uiso 1.00
  H15 -0.29850 0.20538 0.06237 0.05000 Uiso 1.00
  H13 -0.04438 0.13070 0.44190 0.05000 Uiso 1.00
  H16 -0.13940 0.14343 -0.05172 0.05000 Uiso 1.00
  H6 0.20566 0.43174 0.34910 0.05000 Uiso 1.00
  H8 0.47786 0.35657 0.71716 0.05000 Uiso 1.00
  H7 0.36574 0.48289 0.55997 0.05000 Uiso 1.00
  H20 0.2365 -0.08540 0.3873 0.050 Uiso 1.00
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
  O2 0.0517(3) 0.0598(4) 0.0579(3) 0.0038(3) -.0022(3) 0.0111(3)
  O19 0.0689(4) 0.0481(4) 0.0782(4) 0.0131(3) 0.0120(3) 0.0086(3)
  O20 0.0725(4) 0.0465(4) 0.0794(4) 0.0072(3) 0.0002(3) -.0115(3)
  O18 0.0636(4) 0.0904(5) 0.0658(4) -.0113(3) -.0188(3) 0.0078(3)
  C10 0.0368(4) 0.0458(4) 0.0457(4) 0.0009(3) 0.0119(3) -.0003(3)
  C12 0.0436(4) 0.0408(4) 0.0462(4) -.0045(3) 0.0061(3) -.0053(3)
  C5 0.0449(4) 0.0470(5) 0.0467(4) 0.0006(3) 0.0058(3) 0.0000(3)
  C17 0.0593(5) 0.0518(5) 0.0497(5) -.0036(4) 0.0162(4) -.0053(3)
  C9 0.0367(4) 0.0544(5) 0.0472(4) -.0023(3) 0.0083(3) -.0018(3)
  C11 0.0518(5) 0.0430(5) 0.0484(5) 0.0014(3) 0.0127(3) -.0034(3)
  C14 0.0491(5) 0.0584(5) 0.0656(6) 0.0047(4) 0.0107(4) -.0073(4)
  C15 0.0548(5) 0.0482(5) 0.0602(5) 0.0012(4) -.0055(4) 0.0004(4)
  C4 0.0416(4) 0.0454(5) 0.0460(4) 0.0032(3) 0.0096(3) 0.0013(3)
  C13 0.0554(5) 0.0610(5) 0.0418(4) 0.0017(4) 0.0086(3) -.0049(3)
  C16 0.0737(6) 0.0543(5) 0.0433(4) -.0031(4) 0.0014(4) 0.0017(3)
  C6 0.0513(5) 0.0472(5) 0.0632(5) 0.0040(4) 0.0121(4) 0.0036(4)
  C8 0.0442(5) 0.0611(6) 0.0621(5) -.0066(4) 0.0043(4) -.0109(4)
  C1 0.0415(4) 0.0654(6) 0.0532(5) -.0038(4) 0.0048(4) 0.0048(4)
  C7 0.0529(5) 0.0472(5) 0.0785(6) -.0043(4) 0.0111(4) -.0093(4)
  C3 0.0440(4) 0.0527(5) 0.0551(5) 0.0044(4) 0.0128(3) 0.0073(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O2 C1 . . 1.392(2) ?
  O2 C3 . . 1.357(2) ?
  O19 C3 . . 1.231(2) yes
  O20 C11 . . 1.329(2) yes
  O18 C1 . . 1.196(2) ?
  C10 C5 . . 1.404(2) ?
  C10 C9 . . 1.3980(10)
  ?
  C10 C4 . . 1.473(2) ?
  C12 C17 . . 1.386(2) ?
  C12 C11 . . 1.479(2) yes
  C12 C13 . . 1.380(2) ?
  C5 C6 . . 1.373(2) ?
  C17 C16 . . 1.378(2) ?
  C9 C8 . . 1.396(2) ?
  C9 C1 . . 1.461(2) ?
  C11 C4 . . 1.375(2) yes
  C14 C15 . . 1.381(2) ?
  C14 C13 . . 1.374(2) ?
  C15 C16 . . 1.378(2) ?
  C4 C3 . . 1.445(2) ?
  C6 C7 . . 1.388(2) ?
  C8 C7 . . 1.363(2) ?
  O19 H20 . . 1.61(2) yes
_cod_database_code 2008916