#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012915.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_2012915
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o589
_journal_page_last  o590
_publ_section_title
;
A ternary complex of
2-pyridyl-4'-pyridinium--3,5-dinitrobenzoate--3,5-dinitrobenzoic acid (1/1/1)
;
loop_
_publ_author_name
  'Suchada Chantrapromma'
  'Anwar Usman'
  'Hoong-Kun Fun'
  'Bo-Long Poh'
  'Chatchanok Karalai'
_chemical_formula_moiety  'C10 H9 N2 1+, C7 H3 N2 O6 1-, C7 H4 N2 O6'
_chemical_formula_sum  'C24 H16 N6 O12'
_chemical_formula_iupac  'C10 H9 N2 1+, C7 H3 N2 O6 1-, C7 H4 N2 O6'
_chemical_formula_weight  580.43
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  9.01930(10)
_cell_length_b  20.6107(2)
_cell_length_c  13.6609(3)
_cell_angle_alpha  90.00
_cell_angle_beta  104.3720(10)
_cell_angle_gamma  90.00
_cell_volume  2460.01(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  153(2)
_exptl_crystal_density_diffrn  1.567
_diffrn_ambient_temperature  153(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 0.15016(14) 0.36713(5) 0.83796(9) 0.0257(3) Uani d . 1 . . O
  O2 0.08295(16) 0.46887(6) 0.86487(10) 0.0332(3) Uani d . 1 . . O
  O3 -0.00916(15) 0.61118(6) 0.56459(11) 0.0360(3) Uani d . 1 . . O
  O4 0.14167(17) 0.60431(6) 0.46409(10) 0.0370(3) Uani d . 1 . . O
  O5 0.45866(15) 0.41558(6) 0.47414(10) 0.0343(3) Uani d . 1 . . O
  O6 0.47123(18) 0.34290(7) 0.59077(12) 0.0467(4) Uani d . 1 . . O
  O7 0.22231(15) 0.22730(5) 0.23480(9) 0.0288(3) Uani d . 1 . . O
  O8 0.17238(19) 0.29327(6) 0.35206(12) 0.0485(4) Uani d . 1 . . O
  O9 0.2316(2) 0.52882(6) 0.30898(10) 0.0454(4) Uani d . 1 . . O
  O10 0.29633(18) 0.56535(6) 0.17667(11) 0.0422(4) Uani d . 1 . . O
  O11 0.47864(17) 0.41716(7) -0.03973(11) 0.0402(4) Uani d . 1 . . O
  O12 0.46440(17) 0.31345(6) -0.01737(10) 0.0404(3) Uani d . 1 . . O
  N1 0.29030(15) 0.64763(6) 0.75907(10) 0.0216(3) Uani d . 1 . . N
  N2 0.00691(16) 0.66272(7) 1.02621(10) 0.0233(3) Uani d . 1 . . N
  N3 0.42668(16) 0.39497(7) 0.55092(11) 0.0261(3) Uani d . 1 . . N
  N4 0.09294(16) 0.58466(6) 0.53490(10) 0.0240(3) Uani d . 1 . . N
  N5 0.44243(16) 0.36984(7) 0.00374(11) 0.0270(3) Uani d . 1 . . N
  N6 0.27081(17) 0.52090(7) 0.22986(11) 0.0268(3) Uani d . 1 . . N
  C1 0.36239(18) 0.65592(8) 0.68567(12) 0.0229(3) Uani d . 1 . . C
  C2 0.39027(18) 0.71601(8) 0.64781(12) 0.0231(3) Uani d . 1 . . C
  C3 0.34298(19) 0.77095(8) 0.69023(13) 0.0260(4) Uani d . 1 . . C
  C4 0.26697(19) 0.76379(8) 0.76654(13) 0.0233(3) Uani d . 1 . . C
  C5 0.24184(16) 0.70142(7) 0.79883(11) 0.0173(3) Uani d . 1 . . C
  C6 0.16066(16) 0.68889(7) 0.87991(11) 0.0176(3) Uani d . 1 . . C
  C7 0.10055(18) 0.73914(8) 0.92752(12) 0.0217(3) Uani d . 1 . . C
  C8 0.02382(19) 0.72475(8) 1.00031(12) 0.0246(3) Uani d . 1 . . C
  C9 0.06328(19) 0.61333(8) 0.98266(12) 0.0236(3) Uani d . 1 . . C
  C10 0.14090(18) 0.62491(7) 0.90956(12) 0.0216(3) Uani d . 1 . . C
  C11 0.18754(17) 0.45003(7) 0.72428(12) 0.0197(3) Uani d . 1 . . C
  C12 0.29060(18) 0.41387(7) 0.68450(12) 0.0209(3) Uani d . 1 . . C
  C13 0.32539(17) 0.43507(7) 0.59611(12) 0.0202(3) Uani d . 1 . . C
  C14 0.26406(18) 0.49099(7) 0.54576(12) 0.0202(3) Uani d . 1 . . C
  C15 0.16357(17) 0.52560(7) 0.58758(11) 0.0193(3) Uani d . 1 . . C
  C16 0.12477(17) 0.50697(7) 0.67563(12) 0.0202(3) Uani d . 1 . . C
  C17 0.13661(18) 0.42816(7) 0.81677(12) 0.0220(3) Uani d . 1 . . C
  C18 0.25913(17) 0.33942(7) 0.21703(11) 0.0185(3) Uani d . 1 . . C
  C19 0.32403(17) 0.32812(7) 0.13548(12) 0.0192(3) Uani d . 1 . . C
  C20 0.36793(17) 0.38137(7) 0.08692(11) 0.0201(3) Uani d . 1 . . C
  C21 0.35013(18) 0.44487(8) 0.11450(12) 0.0212(3) Uani d . 1 . . C
  C22 0.28635(17) 0.45383(7) 0.19606(11) 0.0198(3) Uani d . 1 . . C
  C23 0.24125(18) 0.40277(7) 0.24857(12) 0.0196(3) Uani d . 1 . . C
  C24 0.21311(18) 0.28457(7) 0.27569(12) 0.0223(3) Uani d . 1 . . C
  H12 0.342(2) 0.3763(9) 0.7146(15) 0.029(5) Uiso d . 1 . . H
  H21 0.383(2) 0.4794(9) 0.0814(14) 0.025(5) Uiso d . 1 . . H
  H19 0.343(3) 0.2834(11) 0.1132(17) 0.045(6) Uiso d . 1 . . H
  H111 -0.048(2) 0.6539(11) 1.0721(17) 0.037(6) Uiso d . 1 . . H
  H2 0.442(2) 0.7199(9) 0.5983(16) 0.033(5) Uiso d . 1 . . H
  H14 0.291(2) 0.5054(9) 0.4889(15) 0.030(5) Uiso d . 1 . . H
  H8 -0.021(2) 0.7568(10) 1.0364(16) 0.036(5) Uiso d . 1 . . H
  H10 0.180(2) 0.5893(10) 0.8804(16) 0.033(5) Uiso d . 1 . . H
  H1 0.396(2) 0.6155(10) 0.6573(16) 0.033(5) Uiso d . 1 . . H
  H16 0.052(2) 0.5321(9) 0.7038(15) 0.027(5) Uiso d . 1 . . H
  H4 0.237(2) 0.8002(10) 0.7988(15) 0.030(5) Uiso d . 1 . . H
  H117 0.176(3) 0.1942(14) 0.273(2) 0.072(8) Uiso d . 1 . . H
  H3 0.365(2) 0.8137(10) 0.6667(16) 0.039(6) Uiso d . 1 . . H
  H7 0.102(2) 0.7857(10) 0.9090(16) 0.034(5) Uiso d . 1 . . H
  H9 0.044(2) 0.5721(10) 1.0024(15) 0.028(5) Uiso d . 1 . . H
  H23 0.196(2) 0.4113(9) 0.3048(15) 0.029(5) 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
  O1 0.0455(7) 0.0127(5) 0.0253(6) 0.0018(4) 0.0210(5) 0.0014(4)
  O2 0.0605(8) 0.0164(6) 0.0331(7) 0.0036(5) 0.0310(6) -0.0006(5)
  O3 0.0427(7) 0.0250(7) 0.0430(8) 0.0139(5) 0.0154(6) 0.0036(5)
  O4 0.0676(9) 0.0205(6) 0.0272(7) 0.0088(6) 0.0197(6) 0.0087(5)
  O5 0.0466(8) 0.0339(7) 0.0313(7) 0.0051(5) 0.0263(6) 0.0026(5)
  O6 0.0659(9) 0.0377(8) 0.0460(9) 0.0313(7) 0.0320(8) 0.0155(6)
  O7 0.0484(7) 0.0143(6) 0.0285(6) -0.0010(5) 0.0189(6) 0.0035(4)
  O8 0.0911(12) 0.0210(7) 0.0543(9) 0.0060(7) 0.0575(9) 0.0068(6)
  O9 0.0934(12) 0.0242(7) 0.0273(7) 0.0062(7) 0.0311(8) -0.0021(5)
  O10 0.0752(10) 0.0165(6) 0.0464(8) -0.0051(6) 0.0367(8) 0.0035(5)
  O11 0.0598(9) 0.0343(8) 0.0379(8) -0.0122(6) 0.0337(7) 0.0004(6)
  O12 0.0639(9) 0.0298(7) 0.0374(8) 0.0092(6) 0.0315(7) -0.0013(6)
  N1 0.0265(7) 0.0166(6) 0.0237(7) -0.0027(5) 0.0102(6) -0.0023(5)
  N2 0.0278(7) 0.0274(7) 0.0163(6) -0.0036(5) 0.0085(6) 0.0001(5)
  N3 0.0325(7) 0.0247(7) 0.0249(7) 0.0054(6) 0.0145(6) 0.0013(5)
  N4 0.0370(8) 0.0138(6) 0.0208(7) 0.0005(5) 0.0063(6) -0.0013(5)
  N5 0.0332(7) 0.0283(8) 0.0236(7) -0.0017(6) 0.0151(6) -0.0005(6)
  N6 0.0438(8) 0.0156(7) 0.0237(7) -0.0003(6) 0.0137(6) -0.0003(5)
  C1 0.0240(7) 0.0233(8) 0.0228(8) -0.0017(6) 0.0086(6) -0.0042(6)
  C2 0.0241(8) 0.0291(9) 0.0170(7) -0.0026(6) 0.0069(6) 0.0011(6)
  C3 0.0332(9) 0.0204(8) 0.0254(9) -0.0027(6) 0.0091(7) 0.0062(6)
  C4 0.0325(8) 0.0143(7) 0.0247(8) -0.0013(6) 0.0099(7) -0.0004(6)
  C5 0.0211(7) 0.0159(7) 0.0144(7) -0.0021(5) 0.0034(6) -0.0020(5)
  C6 0.0214(7) 0.0153(7) 0.0153(7) -0.0020(5) 0.0028(6) -0.0014(5)
  C7 0.0287(8) 0.0163(7) 0.0208(8) -0.0030(6) 0.0074(7) -0.0027(6)
  C8 0.0297(8) 0.0242(8) 0.0212(8) -0.0008(6) 0.0087(7) -0.0044(6)
  C9 0.0305(8) 0.0204(8) 0.0203(8) -0.0023(6) 0.0071(7) 0.0051(6)
  C10 0.0283(8) 0.0164(8) 0.0211(8) 0.0010(6) 0.0081(7) 0.0004(6)
  C11 0.0295(8) 0.0129(7) 0.0191(7) -0.0023(6) 0.0108(6) -0.0008(5)
  C12 0.0294(8) 0.0142(7) 0.0211(8) 0.0006(6) 0.0103(6) 0.0014(6)
  C13 0.0259(7) 0.0164(7) 0.0207(8) 0.0000(6) 0.0102(6) -0.0017(6)
  C14 0.0299(8) 0.0155(7) 0.0174(7) -0.0030(6) 0.0099(6) 0.0000(5)
  C15 0.0284(8) 0.0108(7) 0.0190(7) -0.0010(5) 0.0064(6) -0.0002(5)
  C16 0.0276(8) 0.0137(7) 0.0219(8) -0.0014(6) 0.0113(6) -0.0025(5)
  C17 0.0332(8) 0.0156(7) 0.0212(8) -0.0003(6) 0.0140(7) 0.0005(6)
  C18 0.0219(7) 0.0145(7) 0.0195(7) 0.0016(5) 0.0057(6) 0.0032(5)
  C19 0.0225(7) 0.0163(7) 0.0196(7) 0.0003(5) 0.0068(6) 0.0000(6)
  C20 0.0247(7) 0.0212(8) 0.0166(7) -0.0014(6) 0.0090(6) -0.0004(6)
  C21 0.0274(8) 0.0181(8) 0.0196(7) -0.0044(6) 0.0088(6) 0.0022(6)
  C22 0.0278(8) 0.0141(7) 0.0180(7) -0.0011(5) 0.0068(6) -0.0010(5)
  C23 0.0256(7) 0.0182(8) 0.0169(7) 0.0022(6) 0.0086(6) 0.0020(6)
  C24 0.0276(8) 0.0163(7) 0.0268(8) 0.0042(6) 0.0138(7) 0.0040(6)
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 C17 . 1.2896(18) yes
  O2 C17 . 1.2361(18) yes
  O3 N4 . 1.2235(18) yes
  O4 N4 . 1.2262(18) yes
  O5 N3 . 1.2304(18) ?
  O6 N3 . 1.2252(19) ?
  O7 C24 . 1.3173(19) ?
  O7 H117 . 1.01(3) ?
  O8 C24 . 1.202(2) ?
  O9 N6 . 1.2287(18) ?
  O10 N6 . 1.2261(18) ?
  O11 N5 . 1.2275(18) ?
  O12 N5 . 1.2253(18) ?
  N1 C1 . 1.334(2) yes
  N1 C5 . 1.3539(19) yes
  N2 C9 . 1.341(2) yes
  N2 C8 . 1.345(2) yes
  N2 H111 . 0.91(2) ?
  N3 C13 . 1.4761(19) ?
  N4 C15 . 1.4758(19) ?
  N5 C20 . 1.476(2) ?
  N6 C22 . 1.4751(19) ?
  C1 C2 . 1.389(2) ?
  C1 H1 . 1.00(2) ?
  C2 C3 . 1.387(2) ?
  C2 H2 . 0.91(2) ?
  C3 C4 . 1.390(2) ?
  C3 H3 . 0.97(2) ?
  C4 C5 . 1.396(2) ?
  C4 H4 . 0.94(2) ?
  C5 C6 . 1.494(2) ?
  C6 C7 . 1.402(2) ?
  C6 C10 . 1.404(2) ?
  C7 C8 . 1.377(2) ?
  C7 H7 . 0.99(2) ?
  C8 H8 . 0.97(2) ?
  C9 C10 . 1.375(2) ?
  C9 H9 . 0.92(2) ?
  C10 H10 . 0.94(2) ?
  C11 C16 . 1.397(2) ?
  C11 C12 . 1.402(2) ?
  C11 C17 . 1.516(2) ?
  C12 C13 . 1.391(2) ?
  C12 H12 . 0.94(2) ?
  C13 C14 . 1.385(2) ?
  C14 C15 . 1.383(2) ?
  C14 H14 . 0.92(2) ?
  C15 C16 . 1.388(2) ?
  C16 H16 . 0.984(18) ?
  C18 C23 . 1.397(2) ?
  C18 C19 . 1.401(2) ?
  C18 C24 . 1.503(2) ?
  C19 C20 . 1.390(2) ?
  C19 H19 . 1.00(2) ?
  C20 C21 . 1.382(2) ?
  C21 C22 . 1.387(2) ?
  C21 H21 . 0.932(19) ?
  C22 C23 . 1.390(2) ?
  C23 H23 . 0.97(2) ?