#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2202495.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_2202495
loop_
_publ_author_name
'Vembu, Nagarajan'
'Nallu, Maruthai'
'Spencer, Elinor C.'
'Howard, Judith A. K.'
_publ_section_title
;
4-Dimethylaminopyridinium 2,4-dinitrophenolate: supramolecular
aggregation through N-H...O, C-H...O, C-H...\p and \p--\p
interactions
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o1383
_journal_page_last               o1386
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C7 H11 N2 + , C6 H3 N2 O5 -'
_chemical_formula_moiety         'C7 H11 N2 + , C6 H3 N2 O5 -'
_chemical_formula_sum            'C13 H14 N4 O5'
_chemical_formula_weight         306.28
_chemical_melting_point          433.0(10)
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.916(3)
_cell_angle_beta                 92.630(3)
_cell_angle_gamma                101.618(3)
_cell_formula_units_Z            2
_cell_length_a                   7.7246(9)
_cell_length_b                   8.1665(10)
_cell_length_c                   10.8838(13)
_cell_measurement_temperature    120(2)
_cell_volume                     665.88(14)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.528
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '432-434' was changed to '433.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2202495
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.2278(2) 0.8980(2) -0.05184(18) 0.0163(5) Uani d . 1 . . C
C2 0.2907(2) 1.0056(2) 0.06227(19) 0.0163(5) Uani d . 1 . . C
C3 0.3875(2) 0.9562(2) 0.1562(2) 0.0169(5) Uani d . 1 . . C
H3 0.427(2) 1.031(2) 0.2309(18) 0.020 Uiso d . 1 . . H
C4 0.4256(2) 0.7976(2) 0.14274(19) 0.0168(5) Uani d . 1 . . C
C5 0.3647(2) 0.6838(2) 0.03448(19) 0.0182(5) Uani d . 1 . . C
H5 0.390(2) 0.571(2) 0.0307(17) 0.022 Uiso d . 1 . . H
C6 0.2715(3) 0.7336(2) -0.0571(2) 0.0195(5) Uani d . 1 . . C
H6 0.234(2) 0.658(2) -0.1317(18) 0.023 Uiso d . 1 . . H
N1 0.2543(2) 1.17279(19) 0.08717(17) 0.0195(4) Uani d . 1 . . N
N2 0.5283(2) 0.7486(2) 0.24042(17) 0.0223(4) Uani d . 1 . . N
O1 0.14054(17) 0.93398(15) -0.14207(13) 0.0216(4) Uani d . 1 . . O
O2 0.20170(18) 1.23992(16) 0.00035(13) 0.0255(4) Uani d . 1 . . O
O3 0.27575(18) 1.24511(16) 0.19526(13) 0.0281(4) Uani d . 1 . . O
O4 0.57560(18) 0.84841(17) 0.33730(14) 0.0280(4) Uani d . 1 . . O
O5 0.56493(18) 0.60752(17) 0.22452(13) 0.0294(4) Uani d . 1 . . O
C7 1.0031(2) 0.3307(2) 0.7855(2) 0.0188(5) Uani d . 1 . . C
H7 1.062(2) 0.389(2) 0.8654(18) 0.023 Uiso d . 1 . . H
C8 0.9177(3) 0.4063(2) 0.7045(2) 0.0190(5) Uani d . 1 . . C
H8 0.911(2) 0.523(2) 0.7243(17) 0.023 Uiso d . 1 . . H
C9 0.8367(2) 0.3143(2) 0.59059(19) 0.0170(5) Uani d . 1 . . C
C10 0.8427(3) 0.1406(2) 0.5708(2) 0.0195(5) Uani d . 1 . . C
H10 0.785(2) 0.068(2) 0.4972(18) 0.023 Uiso d . 1 . . H
C11 0.9318(2) 0.0739(3) 0.65571(19) 0.0195(5) Uani d . 1 . . C
H11 0.941(2) -0.046(2) 0.6486(17) 0.023 Uiso d . 1 . . H
C12 0.6621(3) 0.2839(3) 0.3938(2) 0.0262(5) Uani d . 1 . . C
H12C 0.622(2) 0.363(2) 0.3424(19) 0.031 Uiso d . 1 . . H
H12B 0.558(3) 0.199(2) 0.4179(19) 0.031 Uiso d . 1 . . H
H12A 0.739(2) 0.223(2) 0.3481(18) 0.031 Uiso d . 1 . . H
C13 0.7444(3) 0.5630(3) 0.5297(2) 0.0252(6) Uani d . 1 . . C
H13A 0.689(2) 0.597(2) 0.451(2) 0.030 Uiso d . 1 . . H
H13B 0.672(2) 0.581(2) 0.5953(19) 0.030 Uiso d . 1 . . H
H13C 0.861(3) 0.641(2) 0.5534(19) 0.030 Uiso d . 1 . . H
N3 1.0129(2) 0.1677(2) 0.76077(16) 0.0200(4) Uani d . 1 . . N
H3A 1.071(3) 0.117(2) 0.8151(19) 0.024 Uiso d . 1 . . H
N4 0.7571(2) 0.38617(19) 0.50494(15) 0.0203(4) Uani d . 1 . . N
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 0.0136(11) 0.0202(11) 0.0155(12) 0.0024(9) 0.0026(10) 0.0054(10)
C2 0.0167(11) 0.0146(10) 0.0183(13) 0.0041(8) 0.0035(10) 0.0028(9)
C3 0.0141(11) 0.0195(11) 0.0153(12) 0.0001(9) 0.0032(10) 0.0004(9)
C4 0.0147(11) 0.0197(11) 0.0174(12) 0.0040(9) 0.0008(10) 0.0075(9)
C5 0.0183(11) 0.0169(11) 0.0209(13) 0.0050(9) 0.0032(10) 0.0052(10)
C6 0.0217(12) 0.0166(11) 0.0186(13) 0.0023(9) 0.0004(10) -0.0004(10)
N1 0.0183(9) 0.0205(9) 0.0203(11) 0.0053(7) 0.0016(8) 0.0022(9)
N2 0.0199(10) 0.0223(10) 0.0258(12) 0.0037(8) 0.0021(9) 0.0084(9)
O1 0.0244(8) 0.0209(7) 0.0197(9) 0.0064(6) -0.0049(7) 0.0034(7)
O2 0.0344(9) 0.0213(8) 0.0230(9) 0.0106(6) -0.0042(7) 0.0058(7)
O3 0.0386(9) 0.0256(8) 0.0193(9) 0.0121(7) -0.0036(8) -0.0071(7)
O4 0.0315(9) 0.0317(8) 0.0199(9) 0.0077(7) -0.0057(7) 0.0012(7)
O5 0.0343(9) 0.0242(8) 0.0331(10) 0.0123(7) -0.0030(8) 0.0093(7)
C7 0.0179(12) 0.0194(11) 0.0179(12) 0.0020(9) 0.0002(10) 0.0016(10)
C8 0.0197(11) 0.0176(11) 0.0197(13) 0.0042(9) 0.0024(10) 0.0015(10)
C9 0.0145(11) 0.0205(11) 0.0165(12) 0.0034(9) 0.0027(10) 0.0046(10)
C10 0.0204(12) 0.0221(12) 0.0159(13) 0.0047(9) 0.0012(10) 0.0011(10)
C11 0.0203(12) 0.0217(11) 0.0175(13) 0.0064(9) 0.0046(10) 0.0019(10)
C12 0.0326(14) 0.0317(14) 0.0158(13) 0.0129(11) -0.0038(11) 0.0003(11)
C13 0.0300(14) 0.0229(12) 0.0251(15) 0.0119(10) -0.0005(12) 0.0030(11)
N3 0.0175(10) 0.0236(10) 0.0207(11) 0.0066(7) 0.0000(8) 0.0071(8)
N4 0.0262(10) 0.0205(9) 0.0149(10) 0.0076(8) -0.0004(9) 0.0015(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 . 1.262(2) y
C1 C2 . 1.435(3) ?
C1 C6 . 1.444(2) ?
C2 C3 . 1.385(3) ?
C2 N1 . 1.445(2) y
C3 C4 . 1.378(2) ?
C3 H3 . 0.954(17) ?
C4 C5 . 1.408(3) ?
C4 N2 . 1.440(2) y
C5 C6 . 1.352(3) ?
C5 H5 . 0.977(17) ?
C6 H6 . 0.954(17) ?
N1 O3 . 1.2393(19) y
N1 O2 . 1.240(2) y
N2 O5 . 1.2354(18) y
N2 O4 . 1.2438(19) y
C7 N3 . 1.344(2) y
C7 C8 . 1.355(3) ?
C7 H7 . 0.983(18) ?
C8 C9 . 1.417(3) ?
C8 H8 . 0.968(17) ?
C9 N4 . 1.347(2) y
C9 C10 . 1.420(3) ?
C10 C11 . 1.356(3) ?
C10 H10 . 0.968(17) ?
C11 N3 . 1.348(2) y
C11 H11 . 0.989(17) ?
C12 N4 . 1.459(3) y
C12 H12C . 0.990(19) ?
C12 H12B . 1.02(2) ?
C12 H12A . 0.968(19) ?
C13 N4 . 1.461(3) y
C13 H13A . 1.03(2) ?
C13 H13B . 0.94(2) ?
C13 H13C . 0.993(18) ?
N3 H3A . 0.913(19) ?