#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/08/7100858.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_7100858
loop_
_publ_author_name
'A. Nangia'
'N. Jagadeesh Babu'
'L. Sreenivas Reddy'
_publ_section_title
;
Carboxamide pyridine N-oxide heterosynthon for crystal
engineering and pharmaceutical cocrystals
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b515510j
_journal_year                    2006
_chemical_formula_moiety         'C6 H6 N2 O2'
_chemical_formula_sum            'C6 H6 N2 O2'
_chemical_formula_weight         138.13
_chemical_name_common            Isonicotinamide-N-oxide
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.467(3)
_cell_length_b                   11.722(3)
_cell_length_c                   3.7370(10)
_cell_measurement_temperature    100(2)
_cell_volume                     589.9(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.555
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               7100858
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.3416(2) 0.5345(3) 0.2867(12) 0.0176(9) Uani 1 1 d . . .
O2 O -0.0551(2) 0.6835(3) 1.0129(13) 0.0200(10) Uani 1 1 d . . .
N1 N 0.2668(3) 0.5855(3) 0.4447(13) 0.0129(10) Uani 1 1 d . . .
N2 N 0.0138(3) 0.8581(3) 0.9760(15) 0.0167(10) Uani 1 1 d . . .
C1 C 0.2662(3) 0.7015(4) 0.4838(17) 0.0130(10) Uani 1 1 d . . .
H1 H 0.3219 0.7449 0.4076 0.016 Uiso 1 1 calc R . .
C2 C 0.1865(3) 0.7550(4) 0.6309(15) 0.0120(11) Uani 1 1 d . . .
H2 H 0.1863 0.8359 0.6479 0.014 Uiso 1 1 calc R . .
C3 C 0.1060(4) 0.6942(4) 0.7560(17) 0.0143(11) Uani 1 1 d . . .
C4 C 0.1093(3) 0.5755(4) 0.7281(17) 0.0138(12) Uani 1 1 d . . .
H4 H 0.0560 0.5308 0.8175 0.017 Uiso 1 1 calc R . .
C5 C 0.1892(4) 0.5237(4) 0.5726(16) 0.0174(13) Uani 1 1 d . . .
H5 H 0.1905 0.4429 0.5534 0.021 Uiso 1 1 calc R . .
C6 C 0.0140(3) 0.7455(4) 0.9270(16) 0.0145(12) Uani 1 1 d . . .
H2A H -0.041(4) 0.890(4) 1.041(14) 0.005(13) Uiso 1 1 d . . .
H2B H 0.064(5) 0.898(5) 0.93(2) 0.04(2) Uiso 1 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 N1 1.311(5) . ?
O2 C6 1.223(6) . ?
N1 C5 1.359(6) . ?
N1 C1 1.367(6) . ?
N2 C6 1.333(6) . ?
N2 H2A 0.86(5) . ?
N2 H2B 0.84(6) . ?
C1 C2 1.360(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.380(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.395(6) . ?
C3 C6 1.518(7) . ?
C4 C5 1.365(7) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 65782
