#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012650.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_2012650
loop_
_publ_author_name
'Carranza T\'ellez, Vladimir'
'S\'anchez Gayt\'an, Brenda'
'Bern\`es, Sylvain'
'Gonz\'alez Vergara, Enrique'
_publ_section_title
;
The supramolecular structure of pyridine-2,6-dicarboxylic acid
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              o228
_journal_page_last               o230
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C7 H5 N O4'
_chemical_formula_sum            'C7 H5 N O4'
_chemical_formula_weight         167.12
_chemical_melting_point          525
_chemical_name_common            'Dipicolinic acid'
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.156(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.7663(6)
_cell_length_b                   16.1667(12)
_cell_length_c                   5.5705(4)
_cell_measurement_temperature    300(2)
_cell_volume                     338.67(6)
_diffrn_ambient_temperature      300(2)
_exptl_crystal_density_diffrn    1.639
_[local]_cod_cif_authors_sg_H-M  'P 21/m'
_[local]_cod_cif_authors_sg_Hall -P2yb
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_database_code               2012650
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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 0.1489(2) 0.60137(5) 0.64848(17) 0.0331(2) Uani d . 1 . . C
C2 0.2615(2) 0.67993(5) 0.77301(14) 0.0287(2) Uani d . 1 . . C
C3 0.4513(3) 0.67632(5) 0.99546(17) 0.0337(2) Uani d . 1 . . C
H3 0.516(4) 0.6252(12) 1.070(3) 0.049(4) Uiso d . 1 . . H
C4 0.5489(3) 0.7500 1.1093(2) 0.0349(3) Uani d S 1 . . C
H4 0.698(7) 0.7500 1.272(5) 0.063(7) Uiso d S 1 . . H
N1 0.1650(3) 0.7500 0.66094(18) 0.0289(2) Uani d S 1 . . N
O1 0.2503(3) 0.53435(5) 0.75157(16) 0.0580(3) Uani d D 1 . . O
H1 0.158(7) 0.4969(19) 0.688(5) 0.054(6) Uiso d PD 0.66(3) . . H
O2 -0.0354(2) 0.60406(4) 0.45566(14) 0.0490(3) Uani d D 1 . . O
H2 -0.119(12) 0.564(2) 0.401(8) 0.054(6) Uiso d PD 0.34(3) . . 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 0.0399(4) 0.0239(4) 0.0346(4) -0.0008(3) -0.0070(3) 0.0025(3)
C2 0.0329(4) 0.0239(4) 0.0287(4) 0.0000(2) -0.0039(3) 0.0012(2)
C3 0.0384(4) 0.0318(5) 0.0300(4) 0.0012(3) -0.0058(3) 0.0044(3)
C4 0.0393(6) 0.0381(6) 0.0264(5) 0.000 -0.0069(4) 0.000
N1 0.0345(5) 0.0235(4) 0.0281(4) 0.000 -0.0050(3) 0.000
O1 0.0862(6) 0.0237(4) 0.0600(5) -0.0001(3) -0.0339(5) 0.0061(3)
O2 0.0722(6) 0.0272(4) 0.0444(5) -0.0014(3) -0.0262(4) -0.0003(3)
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 . 1.2750(10) y
C1 O2 . 1.2472(12) y
C1 C2 . 1.4973(11) y
C2 N1 . 1.3342(9) y
C2 C3 . 1.3973(12) y
C3 C4 . 1.3894(11) y
C3 H3 . 0.95(2) y
C4 C3 4_575 1.3894(11) n
C4 H4 . 1.04(3) y
N1 C2 4_575 1.3342(9) n
O1 H1 . 0.77(3) y
O2 H2 . 0.77(3) y