#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/37/2013760.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_2013760
loop_
_publ_author_name
'Miao Du'
'Xiao-Jun Zhao'
_publ_section_title
;
Three-dimensional hydrogen-bonding supramolecular architecture
of 2-(3-pyridinio)-5-(3-pyridyl)-1,3,4-oxadiazole perchlorate
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              o54
_journal_page_last               o56
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C12 H9 N4 O 1+, Cl O4 1-'
_chemical_formula_moiety         'C12 H9 N4 O 1+, Cl O4 1-'
_chemical_formula_sum            'C12 H9 Cl N4 O5'
_chemical_formula_weight         324.68
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.382(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.4356(16)
_cell_length_b                   13.992(4)
_cell_length_c                   17.955(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1357.1(7)
_exptl_crystal_density_diffrn    1.589
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_[local]_cod_cif_authors_sg_Hall -P_2yn
_[local]_cod_chemical_formula_sum_orig ' C12 H9 Cl N4 O5 '
_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               2013760
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
O1 0.4919(5) 0.91199(19) 0.61864(14) 0.0460(7) Uani d . 1 . . O
N1 0.7538(7) 0.9359(3) 0.5356(2) 0.0583(10) Uani d . 1 . . N
N2 0.6183(7) 0.8513(3) 0.51552(19) 0.0582(10) Uani d . 1 . . N
N3 0.7163(6) 1.1647(2) 0.73245(17) 0.0464(9) Uani d D 1 . . N
H3 0.6495 1.1818 0.7716 0.056 Uiso calc RD 1 . . H
N4 -0.0240(6) 0.6962(3) 0.63734(19) 0.0524(10) Uani d . 1 . . N
C2 0.6732(8) 0.9672(3) 0.5950(2) 0.0446(10) Uani d . 1 . . C
C5 0.4680(7) 0.8411(3) 0.5661(2) 0.0434(10) Uani d . 1 . . C
C6 0.7514(7) 1.0546(3) 0.6356(2) 0.0419(10) Uani d . 1 . . C
C7 0.6439(7) 1.0827(3) 0.6987(2) 0.0441(10) Uani d . 1 . . C
H7 0.5233 1.0451 0.7172 0.053 Uiso calc R 1 . . H
C8 0.8876(8) 1.2209(3) 0.7079(2) 0.0534(11) Uani d . 1 . . C
H8 0.9286 1.2785 0.7321 0.064 Uiso calc R 1 . . H
C9 1.0038(8) 1.1943(3) 0.6473(2) 0.0551(12) Uani d . 1 . . C
H9 1.1283 1.2322 0.6312 0.066 Uiso calc R 1 . . H
C10 0.9346(8) 1.1119(3) 0.6108(2) 0.0509(11) Uani d . 1 . . C
H10 1.0103 1.0937 0.5691 0.061 Uiso calc R 1 . . H
C11 0.2864(7) 0.7668(3) 0.5709(2) 0.0422(10) Uani d . 1 . . C
C12 0.1460(7) 0.7629(3) 0.6307(2) 0.0467(11) Uani d . 1 . . C
H12 0.1721 0.8092 0.6679 0.056 Uiso calc R 1 . . H
C13 -0.0656(9) 0.6323(3) 0.5824(3) 0.0656(13) Uani d . 1 . . C
H13 -0.1881 0.5866 0.5858 0.079 Uiso calc R 1 . . H
C14 0.0651(9) 0.6308(3) 0.5205(2) 0.0611(13) Uani d . 1 . . C
H14 0.0306 0.5852 0.4831 0.073 Uiso calc R 1 . . H
C15 0.2451(8) 0.6974(3) 0.5155(2) 0.0548(12) Uani d . 1 . . C
H15 0.3396 0.6964 0.4754 0.066 Uiso calc R 1 . . H
Cl1 0.0994(2) 0.93863(9) 0.81949(7) 0.0611(4) Uani d . 1 . . Cl
O2 -0.0547(9) 0.8978(3) 0.7578(2) 0.1169(15) Uani d . 1 . . O
O3 0.3500(8) 0.9254(3) 0.8112(4) 0.160(2) Uani d . 1 . . O
O4 0.0551(9) 1.0349(3) 0.8232(3) 0.163(2) Uani d . 1 . . O
O5 0.0576(11) 0.8928(6) 0.8830(3) 0.205(3) 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
O1 0.0528(18) 0.0492(17) 0.0389(15) -0.0080(14) 0.0179(13) -0.0053(14)
N1 0.074(3) 0.053(2) 0.053(2) -0.0155(19) 0.030(2) -0.0132(19)
N2 0.073(3) 0.052(2) 0.054(2) -0.011(2) 0.028(2) -0.0094(19)
N3 0.050(2) 0.045(2) 0.046(2) 0.0103(17) 0.0111(17) -0.0024(18)
N4 0.058(2) 0.049(2) 0.052(2) -0.0076(18) 0.0133(19) 0.005(2)
C2 0.056(3) 0.042(2) 0.038(2) -0.002(2) 0.012(2) 0.001(2)
C5 0.051(3) 0.040(2) 0.040(2) -0.0042(19) 0.010(2) -0.001(2)
C6 0.048(2) 0.040(2) 0.039(2) 0.0002(19) 0.0103(19) -0.001(2)
C7 0.042(2) 0.045(3) 0.047(2) 0.0052(19) 0.0114(19) 0.004(2)
C8 0.057(3) 0.047(3) 0.056(3) -0.001(2) 0.002(2) -0.005(2)
C9 0.060(3) 0.053(3) 0.054(3) -0.011(2) 0.012(2) 0.000(2)
C10 0.059(3) 0.054(3) 0.042(2) -0.005(2) 0.018(2) 0.004(2)
C11 0.049(3) 0.040(2) 0.038(2) -0.0010(19) 0.0095(19) 0.002(2)
C12 0.052(3) 0.043(3) 0.047(3) -0.001(2) 0.014(2) -0.002(2)
C13 0.074(3) 0.054(3) 0.070(3) -0.015(3) 0.011(3) 0.015(3)
C14 0.093(4) 0.037(3) 0.053(3) -0.019(2) 0.006(3) -0.008(2)
C15 0.076(3) 0.045(3) 0.046(3) -0.005(2) 0.016(2) -0.003(2)
Cl1 0.0646(8) 0.0576(8) 0.0634(8) 0.0135(6) 0.0177(6) 0.0052(7)
O2 0.152(4) 0.092(3) 0.106(3) -0.020(3) 0.006(3) -0.022(3)
O3 0.096(3) 0.119(4) 0.280(7) 0.024(3) 0.086(4) 0.009(4)
O4 0.171(5) 0.087(3) 0.208(5) 0.053(3) -0.083(4) -0.061(4)
O5 0.182(5) 0.321(9) 0.119(4) -0.040(5) 0.041(4) 0.110(5)
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
O1 C2 . 1.357(4) ?
O1 C5 . 1.366(4) ?
N3 C8 . 1.331(5) ?
N3 C7 . 1.336(5) ?
N3 H3 . 0.8600 ?
N1 C2 . 1.275(5) ?
N1 N2 . 1.419(5) ?
N2 C5 . 1.295(4) ?
N4 C12 . 1.329(5) ?
N4 C13 . 1.331(5) ?
C8 C9 . 1.370(6) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.358(5) ?
C9 H9 . 0.9300 ?
C10 C6 . 1.390(5) ?
C10 H10 . 0.9300 ?
C6 C7 . 1.389(5) ?
C6 C2 . 1.462(5) ?
C7 H7 . 0.9300 ?
C5 C11 . 1.443(5) ?
C11 C12 . 1.385(5) ?
C11 C15 . 1.390(5) ?
C15 C14 . 1.361(6) ?
C15 H15 . 0.9300 ?
C14 C13 . 1.384(6) ?
C14 H14 . 0.9300 ?
C13 H13 . 0.9300 ?
C12 H12 . 0.9300 ?
Cl1 O5 . 1.350(5) ?
Cl1 O4 . 1.371(4) ?
Cl1 O3 . 1.399(4) ?
Cl1 O2 . 1.431(4) ?