#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012258.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_2012258
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  1196
_journal_page_last  1198
_publ_section_title
;
Interpenetrating supramolecular lattices in
4,4'-bipyridine--tetrahydroxybenzoquinone (3/2)
;
loop_
_publ_author_name
  'Cowan, John A.'
  'Howard, Judith A. K.'
  'Leech, Michael A.'
_chemical_formula_moiety  '3C10 H8 N2, 2C6 H4 O6'
_chemical_formula_sum  'C42 H32 N6 O12'
_chemical_formula_iupac  '3C10 H8 N2, 2C6 H4 O6'
_chemical_formula_weight  812.74
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  8.8856(8)
_cell_length_b  9.0728(9)
_cell_length_c  12.9288(11)
_cell_angle_alpha  109.164(5)
_cell_angle_beta  92.476(5)
_cell_angle_gamma  111.074(5)
_cell_volume  903.17(14)
_cell_formula_units_Z  1
_cell_measurement_temperature  100(2)
_exptl_crystal_density_diffrn  1.492
_diffrn_ambient_temperature  100(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  .89557(18)  .82743(19)  .47812(12)  .0173(3) Uani d . 1 . . C
  O1  .80029(12)  .68015(13)  .46000(8)  .0227(3) Uani d . 1 . . O
  C2  .86208(18)  .92017(19)  .41054(12)  .0176(3) Uani d . 1 . . C
  O2  .72974(13)  .83418(14)  .32649(9)  .0249(3) Uani d . 1 . . O
  H2  .6954(19)  .728(2)  .3104(13)  .030 Uiso d . 1 . . H
  C3  .95777(18) 1.08520(19)  .43304(12)  .0179(3) Uani d . 1 . . C
  O3  .92496(13) 1.16916(13)  .37192(9)  .0236(3) Uani d . 1 . . O
  H3 1.0132(18) 1.278(2)  .3861(12)  .028 Uiso d . 1 . . H
  C4  .66918(18)  .56848(18)  .04832(12)  .0177(3) Uani d . 1 . . C
  O4  .81671(12)  .63116(13)  .08719(9)  .0248(3) Uani d . 1 . . O
  C5  .54347(18)  .49434(18)  .10817(12)  .0168(3) Uani d . 1 . . C
  O5  .60280(12)  .49760(13)  .20800(8)  .0200(3) Uani d . 1 . . O
  H5  .5311(18)  .421(2)  .2284(12)  .024 Uiso d . 1 . . H
  C6  .38340(18)  .43229(18)  .06343(12)  .0169(3) Uani d . 1 . . C
  O6  .26616(13)  .36837(13)  .11753(9)  .0229(3) Uani d . 1 . . O
  H6  .1592(19)  .3159(19)  .0754(13)  .028 Uiso d . 1 . . H
  N1  .11089(15)  -.52917(15)  .36960(10)  .0211(3) Uani d . 1 . . N
  C10  .2677(2)  -.4212(2)  .41080(13)  .0241(4) Uani d . 1 . . C
  H10  .3327(18)  -.4490(19)  .4552(13)  .029 Uiso d . 1 . . H
  C11  .3392(2)  -.2698(2)  .39293(13)  .0213(4) Uani d . 1 . . C
  H11  .4556(18)  -.2026(18)  .4251(12)  .026 Uiso d . 1 . . H
  C12  .24512(18)  -.22625(18)  .32817(12)  .0176(3) Uani d . 1 . . C
  C13  .31481(18)  -.06245(18)  .30901(12)  .0170(3) Uani d . 1 . . C
  C14  .4832(2)  .0273(2)  .32274(13)  .0225(4) Uani d . 1 . . C
  H14  .5627(18)  -.0103(19)  .3446(12)  .027 Uiso d . 1 . . H
  C15  .5411(2)  .1781(2)  .30252(13)  .0224(4) Uani d . 1 . . C
  H15  .6599(19)  .2402(19)  .3125(12)  .027 Uiso d . 1 . . H
  N2  .44245(15)  .24380(15)  .27038(10)  .0205(3) Uani d . 1 . . N
  C16  .28094(19)  .15788(19)  .25806(12)  .0203(4) Uani d . 1 . . C
  H16  .2088(17)  .2016(18)  .2328(12)  .024 Uiso d . 1 . . H
  C17  .21196(19)  .00584(19)  .27529(12)  .0194(4) Uani d . 1 . . C
  H17  .0941(18)  -.0507(18)  .2634(12)  .023 Uiso d . 1 . . H
  C18  .08324(19)  -.33958(19)  .28373(13)  .0195(4) Uani d . 1 . . C
  H18  .0077(18)  -.3228(18)  .2364(12)  .023 Uiso d . 1 . . H
  C19  .0219(2)  -.4879(2)  .30598(13)  .0207(4) Uani d . 1 . . C
  H19  -.0942(18)  -.5659(19)  .2762(12)  .025 Uiso d . 1 . . H
  N3  -.06220(15)  .20248(16)  .04592(10)  .0234(3) Uani d . 1 . . N
  C20  -.1387(2)  .0781(2)  .08389(14)  .0258(4) Uani d . 1 . . C
  H20  -.0655(18)  .0469(19)  .1263(12)  .031 Uiso d . 1 . . H
  C21  -.30727(19)  -.0022(2)  .06882(13)  .0247(4) Uani d . 1 . . C
  H21  -.3562(18)  -.0915(19)  .1031(12)  .030 Uiso d . 1 . . H
  C22  -.40869(18)  .04258(18)  .01029(12)  .0194(3) Uani d . 1 . . C
  C23  -.32893(19)  .1733(2)  -.02812(13)  .0219(4) Uani d . 1 . . C
  H23  -.3991(17)  .2072(18)  -.0750(12)  .026 Uiso d . 1 . . H
  C24  -.15926(19)  .2476(2)  -.00853(13)  .0231(4) Uani d . 1 . . C
  H24  -.1011(18)  .3389(19)  -.0339(12)  .028 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  .0220(9)  .0142(9)  .0179(8)  .0093(7)  .0078(7)  .0057(7)
  O1  .0274(6)  .0141(6)  .0236(6)  .0038(5)  .0023(5)  .0083(5)
  C2  .0170(8)  .0172(9)  .0182(8)  .0063(7)  .0022(7)  .0068(7)
  O2  .0290(7)  .0135(6)  .0281(6)  .0047(5)  -.0050(5)  .0083(5)
  C3  .0214(9)  .0171(9)  .0188(8)  .0087(7)  .0060(7)  .0096(7)
  O3  .0277(7)  .0152(6)  .0280(6)  .0047(5)  -.0009(5)  .0129(5)
  C4  .0210(9)  .0105(8)  .0202(8)  .0064(7)  .0010(7)  .0042(7)
  O4  .0201(6)  .0283(7)  .0262(6)  .0057(5)  .0014(5)  .0149(5)
  C5  .0232(9)  .0114(8)  .0159(8)  .0059(7)  .0025(7)  .0061(7)
  O5  .0220(6)  .0162(6)  .0197(6)  .0013(5)  .0007(5)  .0114(5)
  C6  .0221(9)  .0117(8)  .0181(8)  .0069(7)  .0062(7)  .0063(7)
  O6  .0176(6)  .0276(7)  .0224(6)  .0039(5)  .0030(5)  .0136(5)
  N1  .0275(8)  .0161(7)  .0210(7)  .0090(6)  .0047(6)  .0080(6)
  C10  .0305(10)  .0209(9)  .0238(9)  .0110(8)  .0022(8)  .0111(8)
  C11  .0235(9)  .0184(9)  .0213(9)  .0068(8)  .0022(7)  .0083(8)
  C12  .0247(9)  .0143(8)  .0147(8)  .0084(7)  .0062(7)  .0052(7)
  C13  .0241(9)  .0149(8)  .0127(8)  .0083(7)  .0049(7)  .0050(7)
  C14  .0267(10)  .0195(9)  .0224(9)  .0093(8)  .0025(7)  .0094(8)
  C15  .0208(9)  .0202(9)  .0236(9)  .0040(8)  .0014(7)  .0099(8)
  N2  .0253(8)  .0153(7)  .0194(7)  .0065(6)  .0031(6)  .0065(6)
  C16  .0260(10)  .0193(9)  .0208(9)  .0124(8)  .0068(7)  .0097(7)
  C17  .0221(9)  .0175(9)  .0195(9)  .0077(7)  .0072(7)  .0078(7)
  C18  .0241(9)  .0178(9)  .0196(9)  .0102(7)  .0053(7)  .0084(7)
  C19  .0217(9)  .0161(9)  .0219(9)  .0052(7)  .0048(7)  .0065(7)
  N3  .0210(7)  .0233(8)  .0218(8)  .0063(6)  .0048(6)  .0060(6)
  C20  .0243(10)  .0268(10)  .0255(10)  .0097(8)  .0037(7)  .0093(8)
  C21  .0250(10)  .0203(9)  .0278(10)  .0077(8)  .0060(8)  .0089(8)
  C22  .0222(8)  .0140(8)  .0176(8)  .0071(7)  .0055(7)  .0002(7)
  C23  .0241(9)  .0192(9)  .0201(9)  .0089(7)  .0055(7)  .0041(7)
  C24  .0245(9)  .0180(9)  .0227(9)  .0053(8)  .0072(7)  .0057(8)
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 O1 . 1.2333(16) ?
  C1 C3 2_776 1.475(2) ?
  C1 C2 . 1.4833(19) ?
  C2 C3 . 1.3515(19) ?
  C2 O2 . 1.3585(17) ?
  O2 H2 .  .844(16) ?
  C3 O3 . 1.3509(16) ?
  C3 C1 2_776 1.475(2) ?
  O3 H3 .  .965(15) ?
  C4 O4 . 1.2304(17) ?
  C4 C5 . 1.475(2) ?
  C4 C6 2_665 1.496(2) ?
  C5 C6 . 1.347(2) ?
  C5 O5 . 1.3600(16) ?
  O5 H5 .  .882(15) ?
  C6 O6 . 1.3438(16) ?
  C6 C4 2_665 1.496(2) ?
  O6 H6 .  .941(15) ?
  N1 C10 . 1.3406(19) ?
  N1 C19 . 1.3419(18) ?
  C10 C11 . 1.392(2) ?
  C10 H10 .  .948(15) ?
  C11 C12 . 1.396(2) ?
  C11 H11 .  .978(15) ?
  C12 C18 . 1.390(2) ?
  C12 C13 . 1.4989(19) ?
  C13 C14 . 1.393(2) ?
  C13 C17 . 1.3997(19) ?
  C14 C15 . 1.395(2) ?
  C14 H14 .  .956(15) ?
  C15 N2 . 1.3428(18) ?
  C15 H15 .  .980(15) ?
  N2 C16 . 1.3368(18) ?
  C16 C17 . 1.391(2) ?
  C16 H16 .  .963(14) ?
  C17 H17 .  .965(14) ?
  C18 C19 . 1.390(2) ?
  C18 H18 .  .974(14) ?
  C19 H19 .  .987(14) ?
  N3 C24 . 1.3409(19) ?
  N3 C20 . 1.3482(19) ?
  C20 C21 . 1.382(2) ?
  C20 H20 . 1.004(14) ?
  C21 C22 . 1.399(2) ?
  C21 H21 . 1.020(14) ?
  C22 C23 . 1.403(2) ?
  C22 C22 2_455 1.492(3) ?
  C23 C24 . 1.384(2) ?
  C23 H23 . 1.039(14) ?
  C24 H24 .  .973(14) ?