#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/08/7100857.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_7100857
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         'C10 H8 N2 O2, C4 H4 N2 O3, H2 O'
_chemical_formula_sum            'C14 H14 N4 O6'
_chemical_formula_weight         334.29
_chemical_name_common
;
Hydrate of 1:1 complex of barbituric acid and bipyridine-bis-
N-oxide
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.2210(11)
_cell_length_b                   6.5971(5)
_cell_length_c                   27.0692(19)
_cell_measurement_temperature    100(2)
_cell_volume                     2896.7(4)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.533
_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               7100857
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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 0.07721(9) 0.0317(2) 0.74366(5) 0.0223(4) Uani 1 1 d . . .
O2 O 0.58365(9) -0.0324(3) 0.55597(6) 0.0300(4) Uani 1 1 d . . .
O3 O 0.24155(9) 0.9049(2) 0.85397(5) 0.0208(4) Uani 1 1 d . . .
O4 O 0.49697(9) 0.9854(2) 0.91854(6) 0.0252(4) Uani 1 1 d . . .
O5 O 0.26130(9) 1.1226(2) 1.01208(5) 0.0210(4) Uani 1 1 d . . .
O6 O 0.06481(10) 0.1121(3) 0.29380(6) 0.0217(4) Uani 1 1 d . . .
H6B H 0.0685(17) 0.231(5) 0.2798(10) 0.053(9) Uiso 1 1 d . . .
H6A H 0.0160(18) 0.062(4) 0.2851(10) 0.038(8) Uiso 1 1 d . . .
N1 N 0.14702(10) 0.0268(3) 0.71831(6) 0.0156(4) Uani 1 1 d . . .
N2 N 0.51652(10) -0.0170(3) 0.58313(6) 0.0199(4) Uani 1 1 d . . .
N3 N 0.37005(10) 0.9449(3) 0.88629(6) 0.0178(4) Uani 1 1 d . . .
H3 H 0.3915(15) 0.928(4) 0.8553(9) 0.031(7) Uiso 1 1 d . . .
N4 N 0.25146(11) 1.0075(3) 0.93359(6) 0.0169(4) Uani 1 1 d . . .
H4 H 0.2010(15) 1.011(3) 0.9332(8) 0.018(6) Uiso 1 1 d . . .
C1 C 0.21934(12) 0.0445(3) 0.74266(7) 0.0165(4) Uani 1 1 d . . .
H1 H 0.2194 0.0615 0.7775 0.020 Uiso 1 1 calc R . .
C2 C 0.29284(12) 0.0382(3) 0.71751(7) 0.0154(4) Uani 1 1 d . . .
H2 H 0.3432 0.0505 0.7351 0.018 Uiso 1 1 calc R . .
C3 C 0.29421(12) 0.0137(3) 0.66614(7) 0.0140(4) Uani 1 1 d . . .
C4 C 0.21776(12) -0.0030(3) 0.64242(7) 0.0152(4) Uani 1 1 d . . .
H4A H 0.2160 -0.0200 0.6076 0.018 Uiso 1 1 calc R . .
C5 C 0.14550(13) 0.0046(3) 0.66845(8) 0.0167(5) Uani 1 1 d . . .
H5 H 0.0943 -0.0057 0.6516 0.020 Uiso 1 1 calc R . .
C6 C 0.37224(12) 0.0058(3) 0.63802(7) 0.0141(4) Uani 1 1 d . . .
C7 C 0.44788(12) -0.0370(3) 0.66009(8) 0.0181(5) Uani 1 1 d . . .
H7 H 0.4505 -0.0590 0.6947 0.022 Uiso 1 1 calc R . .
C8 C 0.51894(12) -0.0480(3) 0.63239(8) 0.0199(5) Uani 1 1 d . . .
H8 H 0.5700 -0.0776 0.6480 0.024 Uiso 1 1 calc R . .
C9 C 0.44407(12) 0.0271(3) 0.56071(8) 0.0205(5) Uani 1 1 d . . .
H9 H 0.4430 0.0493 0.5260 0.025 Uiso 1 1 calc R . .
C10 C 0.37271(12) 0.0402(3) 0.58714(8) 0.0179(5) Uani 1 1 d . . .
H10 H 0.3227 0.0731 0.5707 0.021 Uiso 1 1 calc R . .
C11 C 0.42280(13) 0.9769(3) 0.92488(8) 0.0189(5) Uani 1 1 d . . .
C12 C 0.38391(12) 0.9894(4) 0.97509(8) 0.0200(5) Uani 1 1 d . . .
H12A H 0.4154 1.0883 0.9951 0.024 Uiso 1 1 calc R . .
H12B H 0.3894 0.8555 0.9913 0.024 Uiso 1 1 calc R . .
C13 C 0.29458(12) 1.0494(3) 0.97614(7) 0.0160(4) Uani 1 1 d . . .
C14 C 0.28481(12) 0.9482(3) 0.88892(7) 0.0155(4) Uani 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 1.325(2) . ?
O2 N2 1.318(2) . ?
O3 C14 1.212(2) . ?
O4 C11 1.217(2) . ?
O5 C13 1.213(2) . ?
O6 H6B 0.87(3) . ?
O6 H6A 0.89(3) . ?
N1 C1 1.351(3) . ?
N1 C5 1.358(3) . ?
N2 C8 1.350(3) . ?
N2 C9 1.354(3) . ?
N3 C11 1.367(3) . ?
N3 C14 1.385(3) . ?
N3 H3 0.92(3) . ?
N4 C13 1.376(3) . ?
N4 C14 1.381(3) . ?
N4 H4 0.82(2) . ?
C1 C2 1.373(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.400(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.401(3) . ?
C3 C6 1.478(3) . ?
C4 C5 1.369(3) . ?
C4 H4A 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.394(3) . ?
C6 C10 1.396(3) . ?
C7 C8 1.377(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.364(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.500(3) . ?
C12 C13 1.502(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21150134
