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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2202320.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_2202320
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o1087
_journal_page_last  o1088
_publ_section_title
;
Benzene-1,2,4,5-tetracarboxylic acid dihydrate at 160 K
;
loop_
_publ_author_name
  'Dale, Sophie H.'
  'Elsegood, Mark R. J.'
_chemical_formula_moiety  'C10 H6 O8, 2H2 O'
_chemical_formula_sum  'C10 H10 O10'
_chemical_formula_iupac  'C10 H6 O8, 2H2 O'
_chemical_formula_weight  290.18
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  5.4651(6)
_cell_length_b  6.4044(7)
_cell_length_c  9.1145(11)
_cell_angle_alpha  71.941(3)
_cell_angle_beta  88.612(3)
_cell_angle_gamma  72.933(3)
_cell_volume  289.16(6)
_cell_formula_units_Z  1
_cell_measurement_temperature  160(2)
_exptl_crystal_density_diffrn  1.666
_diffrn_ambient_temperature  160(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
  C1 0.5163(3) 0.5658(3) 0.33991(17) 0.0186(3) Uani d . 1 . . C
  C2 0.3875(2) 0.4051(2) 0.41155(16) 0.0186(4) Uani d . 1 . . C
  C3 0.3710(3) 0.3411(2) 0.57104(16) 0.0190(4) Uani d . 1 . . C
  H3 0.2824 0.2333 0.6193 0.023 Uiso calc R 1 . . H
  C4 0.5177(3) 0.6566(2) 0.16703(16) 0.0190(3) Uani d . 1 . . C
  O1 0.3269(2) 0.7850(2) 0.08578(12) 0.0286(3) Uani d . 1 . . O
  O2 0.7443(2) 0.5934(2) 0.11496(12) 0.0263(3) Uani d . 1 . . O
  H2 0.7315 0.6432 0.0178 0.040 Uiso calc R 1 . . H
  C5 0.2794(3) 0.2929(2) 0.31782(16) 0.0186(3) Uani d . 1 . . C
  O3 0.3523(2) 0.29257(19) 0.19038(12) 0.0260(3) Uani d . 1 . . O
  O4 0.1121(2) 0.19434(19) 0.38730(12) 0.0256(3) Uani d . 1 . . O
  H4 0.0548 0.1390 0.3282 0.038 Uiso calc R 1 . . H
  O1W -0.0787(2) 1.0165(2) 0.21940(13) 0.0229(3) Uani d . 1 . . O
  H1W 0.035(4) 0.942(4) 0.173(2) 0.034 Uiso d . 1 . . H
  H2W -0.184(4) 1.101(4) 0.148(2) 0.034 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
  C1 0.0189(7) 0.0209(7) 0.0152(7) -0.0042(6) 0.0023(5) -0.0065(6)
  C2 0.0176(7) 0.0223(8) 0.0157(8) -0.0045(6) 0.0019(6) -0.0074(6)
  C3 0.0200(7) 0.0206(7) 0.0160(8) -0.0064(6) 0.0027(6) -0.0051(6)
  C4 0.0231(7) 0.0205(7) 0.0165(8) -0.0085(6) 0.0018(6) -0.0084(6)
  O1 0.0272(6) 0.0363(6) 0.0159(6) -0.0017(5) 0.0014(4) -0.0070(5)
  O2 0.0242(6) 0.0401(7) 0.0128(6) -0.0080(5) 0.0045(4) -0.0075(5)
  C5 0.0185(7) 0.0208(7) 0.0153(7) -0.0036(6) 0.0006(6) -0.0064(6)
  O3 0.0297(6) 0.0380(7) 0.0173(6) -0.0143(5) 0.0054(5) -0.0147(5)
  O4 0.0319(6) 0.0352(7) 0.0193(6) -0.0195(5) 0.0054(5) -0.0134(5)
  O1W 0.0252(6) 0.0263(6) 0.0182(6) -0.0081(5) 0.0002(5) -0.0079(5)
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
  C1 C3 2_666 1.391(2) Y
  C1 C2 . 1.402(2) Y
  C1 C4 . 1.502(2) Y
  C2 C3 . 1.391(2) Y
  C2 C5 . 1.500(2) Y
  C3 H3 . 0.9500 ?
  C4 O1 . 1.2120(18) Y
  C4 O2 . 1.3113(18) Y
  O2 H2 . 0.8400 ?
  C5 O3 . 1.2191(18) Y
  C5 O4 . 1.3033(19) Y
  O4 H4 . 0.8400 ?
  O1W H1W . 0.85(2) ?
  O1W H2W . 0.81(2) ?