#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012015.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_2012015
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  730
_journal_page_last  734
_publ_section_title
;
Comparison of conventional and synchrotron X-ray structure determinations of
the adduct 1,2,4,5-tetrahydroxybenzene-2,5-dihydroxy-1,4-benzoquinone (1/1) and
a conventional X-ray structure determination of 1,2,4,5-tetrahydroxybenzene
monohydrate
;
loop_
_publ_author_name
  'Jene, Paul G.'
  'Pernin, Christopher G.'
  'Ibers, James A.'
_chemical_formula_moiety  'C6 H6 O4 , C6 H4 O4'
_chemical_formula_sum  'C12 H10 O8'
_chemical_formula_weight  282.20
_chemical_melting_point  >673
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  7.3820(10)
_cell_length_b  6.0650(10)
_cell_length_c  12.1970(10)
_cell_angle_alpha  90
_cell_angle_beta  105.7780(10)
_cell_angle_gamma  90
_cell_volume  525.51(12)
_cell_formula_units_Z  2
_cell_measurement_temperature  110(2)
_exptl_crystal_density_diffrn  1.783
_diffrn_ambient_temperature  110(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  .98001(3)  .55561(4)  -.227606(18)  .01002(4) Uani d . 1 . . O
  H1  .9364  .4433  -.2660  .012 Uiso calc R 1 . . H
  O2  .82605(3)  .15883(3)  .081429(18)  .00871(4) Uani d . 1 . . O
  H3  .7803  .0668  .0299  .010 Uiso calc R 1 . . H
  O3  .99517(3)  -.06236(4)  .276231(17)  .00943(4) Uani d . 1 . . O
  H5  .9432  .0400  .2325  .011 Uiso calc R 1 . . H
  O4 1.16100(3)  -.34706(3)  .431529(19)  .00904(4) Uani d . 1 . . O
  C1  .98744(3)  .51993(4)  -.11610(2)  .00659(4) Uani d . 1 . . C
  C2  .89983(3)  .34416(4)  -.07772(2)  .00687(4) Uani d . 1 . . C
  H2  .8317  .2380  -.1302  .008 Uiso calc R 1 . . H
  C3  .91252(3)  .32451(4)  .03811(2)  .00647(4) Uani d . 1 . . C
  C4  .90645(3)  .16006(4)  .41520(2)  .00727(4) Uani d . 1 . . C
  H4  .8443  .2663  .3606  .009 Uiso calc R 1 . . H
  C5  .98999(3)  -.01676(4)  .38190(2)  .00670(4) Uani d . 1 . . C
  C6 1.08821(3)  -.18730(4)  .46649(2)  .00667(4) Uani d . 1 . . C
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  .01595(8)  .00875(7)  .00538(7)  -.00306(5)  .00295(5)  -.00055(5)
  O2  .01211(7)  .00630(7)  .00769(7)  -.00365(4)  .00263(5)  .00007(5)
  O3  .01430(8)  .00847(7)  .00566(7)  .00250(5)  .00292(5)  .00026(5)
  O4  .01214(7)  .00651(7)  .00835(7)  .00341(4)  .00257(5)  -.00059(5)
  C1  .00846(8)  .00568(7)  .00551(7)  -.00122(5)  .00172(5)  -.00042(5)
  C2  .00855(8)  .00569(8)  .00614(8)  -.00173(5)  .00160(5)  -.00084(5)
  C3  .00780(8)  .00514(7)  .00639(7)  -.00132(4)  .00179(5)  -.00024(5)
  C4  .00935(8)  .00606(8)  .00627(7)  .00220(5)  .00192(5)  .00090(5)
  C5  .00854(8)  .00576(7)  .00570(7)  .00117(5)  .00176(5)  .00032(5)
  C6  .00803(8)  .00531(7)  .00655(8)  .00132(5)  .00178(5)  .00012(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
  O1 C1 . 1.3635(3) yes
  O1 H1 .  .8400 n
  O2 C3 . 1.3710(3) yes
  O2 H3 .  .8400 n
  O3 C5 . 1.3289(3) yes
  O3 H5 .  .8400 n
  O4 C6 . 1.2386(3) yes
  C1 C2 . 1.3923(4) yes
  C1 C3 3_765 1.3994(4) yes
  C2 C3 . 1.3953(4) yes
  C2 H2 .  .9500 n
  C3 C1 3_765 1.3994(4) yes
  C4 C5 . 1.3533(4) yes
  C4 C6 3_756 1.4423(4) yes
  C4 H4 .  .9500 n
  C5 C6 . 1.5011(4) yes
  C6 C4 3_756 1.4423(4) yes