#------------------------------------------------------------------------------
#$Date: 2011-03-31 12:48:06 +0100 (Thu, 31 Mar 2011) $
#$Revision: 17004 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012014.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_2012014
loop_
_publ_author_name
'Jene, Paul G.'
'Pernin, Christopher G.'
'Ibers, James A.'
_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
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              730
_journal_page_last               734
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C6 H6 O4 , C6 H4 O4'
_chemical_formula_sum            'C12 H10 O8'
_chemical_formula_weight         282.20
_chemical_melting_point_gt       673
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.78(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.387(3)
_cell_length_b                   6.0600(10)
_cell_length_c                   12.198(2)
_cell_measurement_temperature    163(2)
_cell_volume                     525.4(3)
_diffrn_ambient_temperature      163(3)
_exptl_crystal_density_diffrn    1.784
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_gt' since the value was specified 'more
than' ('>') a certain temperature. The value '>673' was changed to
'673' - it should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2012014
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'
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 .98007(14) .55646(16) -.22730(7) .0146(4) Uani d . 1 . . O
H1 .9384 .4434 -.2657 .017 Uiso calc R 1 . . H
O2 .82695(13) .15885(16) .08177(7) .0131(4) Uani d . 1 . . O
H3 .7812 .0663 .0305 .016 Uiso calc R 1 . . H
O3 .99530(13) -.06305(16) .27657(7) .0140(4) Uani d . 1 . . O
H5 .9471 .0412 .2329 .017 Uiso calc R 1 . . H
O4 1.16048(13) -.34700(15) .43160(7) .0133(4) Uani d . 1 . . O
C1 .98734(18) .5200(2) -.11557(11) .0106(4) Uani d . 1 . . C
C2 .90043(19) .3446(2) -.07742(11) .0114(4) Uani d . 1 . . C
H2 .8324 .2384 -.1299 .014 Uiso calc R 1 . . H
C3 .91311(18) .3248(2) .03786(11) .0112(4) Uani d . 1 . . C
C4 .90720(19) .1594(2) .41533(11) .0116(4) Uani d . 1 . . C
H4 .8454 .2656 .3606 .014 Uiso calc R 1 . . H
C5 .98966(18) -.0161(2) .38227(11) .0111(4) Uani d . 1 . . C
C6 1.08814(18) -.1877(2) .46676(11) .0114(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 .0228(6) .0131(6) .0076(6) -.0044(4) .0037(4) -.0018(4)
O2 .0179(6) .0105(6) .0107(5) -.0049(4) .0038(4) -.0010(4)
O3 .0209(6) .0131(6) .0078(6) .0041(4) .0036(4) .0013(4)
O4 .0161(6) .0111(6) .0127(6) .0029(4) .0040(4) -.0010(4)
C1 .0116(7) .0107(7) .0095(7) .0026(5) .0030(5) .0004(5)
C2 .0105(7) .0116(8) .0112(7) .0002(5) .0013(5) -.0026(5)
C3 .0099(7) .0093(8) .0146(7) .0013(5) .0035(6) .0013(5)
C4 .0109(7) .0114(8) .0115(7) .0001(5) .0011(5) .0027(5)
C5 .0113(7) .0116(7) .0100(7) -.0028(5) .0024(5) -.0001(5)
C6 .0088(7) .0104(8) .0148(8) -.0027(5) .0029(6) -.0008(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 . 1.3671(16) yes
O1 H1 . .8400 n
O2 C3 . 1.3742(17) yes
O2 H3 . .8400 n
O3 C5 . 1.3320(16) yes
O3 H5 . .8400 n
O4 C6 . 1.2355(17) yes
C1 C2 . 1.386(2) yes
C1 C3 3_765 1.394(2) yes
C2 C3 . 1.3887(19) yes
C2 H2 . .9500 n
C3 C1 3_765 1.394(2) yes
C4 C5 . 1.341(2) yes
C4 C6 3_756 1.4395(19) yes
C4 H4 . .9500 n
C5 C6 . 1.505(2) yes
C6 C4 3_756 1.4395(19) yes