#------------------------------------------------------------------------------
#$Date: 2011-01-02 21:00:31 +0100 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100301.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_2100301
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              724
_journal_page_last               730
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C7 H5 N O4'
_chemical_formula_sum            'C7 H5 N O4'
_chemical_formula_weight         167.00
_chemical_name_common            'dinicotinic acid'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.595(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7116(13)
_cell_length_b                   11.1347(17)
_cell_length_c                   6.4421(13)
_cell_measurement_temperature    15(2)
_cell_volume                     660.25(19)
_diffrn_ambient_temperature      15(2)
_exptl_crystal_density_diffrn    1.680
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_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               2100301
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'
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
C2 -0.31763(18) -0.34420(15) 0.2204(3) 0.0059(3) Uani d . 1 . . C
C3 -0.38927(17) -0.44817(13) 0.2512(3) 0.0039(3) Uani d . 1 . . C
C4 -0.31924(17) -0.55882(14) 0.2659(3) 0.0049(3) Uani d . 1 . . C
C5 -0.17975(16) -0.56379(14) 0.2482(3) 0.0042(3) Uani d . 1 . . C
C6 -0.11471(17) -0.45622(14) 0.2178(3) 0.0056(3) Uani d . 1 . . C
C7 -0.54046(17) -0.44232(14) 0.2647(3) 0.0041(3) Uani d . 1 . . C
C8 -0.09453(17) -0.67859(14) 0.2645(3) 0.0046(3) Uani d . 1 . . C
H1 -0.3661(4) -0.2548(3) 0.2097(7) 0.0190(8) Uani d . 1 . . H
H2 -0.3745(4) -0.6396(3) 0.2918(8) 0.0192(8) Uani d . 1 . . H
H3 -0.0055(4) -0.4526(3) 0.2066(8) 0.0202(8) Uani d . 1 . . H
H4 -0.6899(4) -0.3215(4) 0.2673(7) 0.0202(8) Uani d . 1 . . H
H5 0.1152(4) -0.7608(4) 0.3011(7) 0.0220(8) Uani d . 1 . . H
N1 -0.18382(13) -0.35111(10) 0.2044(2) 0.0059(2) Uani d . 1 . . N
O1 -0.5837(2) -0.33069(17) 0.2730(4) 0.0076(4) Uani d . 1 . . O
O2 -0.6118(2) -0.53203(17) 0.2659(4) 0.0070(4) Uani d . 1 . . O
O3 -0.1542(2) -0.77867(17) 0.2495(4) 0.0072(4) Uani d . 1 . . O
O4 0.0405(2) -0.66193(16) 0.2941(4) 0.0078(4) Uani d . 1 . . O
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
C2 0.0068(7) 0.0026(7) 0.0092(9) 0.0002(5) 0.0039(6) 0.0008(5)
C3 0.0042(7) 0.0018(7) 0.0064(8) 0.0001(5) 0.0030(6) -0.0007(5)
C4 0.0041(7) 0.0026(7) 0.0090(9) 0.0010(5) 0.0036(6) 0.0002(5)
C5 0.0027(7) 0.0028(7) 0.0078(8) 0.0003(5) 0.0026(6) 0.0009(5)
C6 0.0035(7) 0.0027(7) 0.0105(9) -0.0003(5) 0.0020(6) 0.0000(5)
C7 0.0030(6) 0.0033(7) 0.0063(8) 0.0014(5) 0.0019(6) 0.0000(5)
C8 0.0032(7) 0.0019(7) 0.0089(9) 0.0003(5) 0.0023(6) 0.0005(5)
H1 0.0184(17) 0.0087(15) 0.033(2) 0.0049(12) 0.0133(15) 0.0036(14)
H2 0.0163(16) 0.0114(16) 0.031(2) -0.0032(12) 0.0096(16) 0.0012(14)
H3 0.0137(16) 0.0150(16) 0.034(2) 0.0023(12) 0.0110(15) 0.0022(14)
H4 0.0148(17) 0.0205(18) 0.027(2) 0.0008(13) 0.0095(15) 0.0012(14)
H5 0.0201(17) 0.0202(18) 0.026(2) -0.0047(14) 0.0083(16) -0.0010(15)
N1 0.0051(5) 0.0030(5) 0.0100(6) -0.0007(4) 0.0031(4) -0.0003(4)
O1 0.0053(8) 0.0056(8) 0.0127(11) 0.0009(6) 0.0040(7) 0.0001(7)
O2 0.0064(8) 0.0039(8) 0.0116(10) -0.0012(6) 0.0040(7) -0.0002(7)
O3 0.0053(7) 0.0046(8) 0.0121(10) -0.0014(6) 0.0032(7) 0.0001(7)
O4 0.0047(8) 0.0041(8) 0.0141(10) 0.0002(6) 0.0023(7) -0.0004(7)
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
C2 N1 . 1.338(2) ?
C2 C3 . 1.397(2) ?
C2 H1 . 1.094(4) ?
C3 C4 . 1.396(2) ?
C3 C7 . 1.500(2) ?
C4 C5 . 1.396(2) ?
C4 H2 . 1.087(4) ?
C5 C6 . 1.397(2) ?
C5 C8 . 1.508(2) ?
C6 N1 . 1.3381(19) ?
C6 H3 . 1.086(4) ?
C7 O2 . 1.217(2) ?
C7 O1 . 1.319(2) ?
C8 O3 . 1.245(2) ?
C8 O4 . 1.277(2) ?
O1 H4 . 1.025(4) ?
O4 H5 . 1.311(5) ?