#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005550.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_2005550
_publ_section_title
;
Hydrogen Bonding in the 2,2'-Bipyridinium Salt of
1,2,4,5-Benzenetetracarboxylic Acid (Pyromellitic Acid)
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              2538
_journal_page_last               2541
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac
'C10 H9 N2 + , 1/2C10 H4 O8 2- , 1/2C10 H6 O8'
_chemical_formula_moiety         'C20 H14 N2 O8'
_chemical_formula_sum            'C20 H14 N2 O8'
_chemical_formula_weight         410.33
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                69.09(4)
_cell_angle_beta                 87.72(3)
_cell_angle_gamma                84.06(6)
_cell_formula_units_Z            2
_cell_length_a                   7.912(4)
_cell_length_b                   10.307(5)
_cell_length_c                   11.533(9)
_cell_measurement_temperature    293(2)
_cell_volume                     873.8(9)
_exptl_crystal_density_diffrn    1.559
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               2005550
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C1 1 0.0276(2) 0.62280(12) 0.40103(12) 0.0255(3)
C2 1 0.1299(2) 0.49917(13) 0.41489(12) 0.0255(3)
C3 1 -0.1015(2) 0.62203(13) 0.48657(13) 0.0284(3)
C4 1 0.0551(2) 0.75264(13) 0.29338(13) 0.0290(3)
C5 1 0.2758(2) 0.48896(13) 0.32964(13) 0.0292(3)
O1 1 -0.0287(2) 0.86506(10) 0.30435(11) 0.0424(3)
O2 1 0.1459(2) 0.75279(11) 0.20732(10) 0.0455(3)
O3 1 0.41073(14) 0.53972(11) 0.35046(11) 0.0397(3)
O4 1 0.2677(2) 0.43037(12) 0.25633(11) 0.0469(3)
C6 1 0.8823(2) 0.55003(13) 0.07401(12) 0.0248(3)
C7 1 0.9622(2) 0.64554(12) -0.02758(13) 0.0248(3)
C8 1 0.9239(2) 0.40887(13) 0.09747(13) 0.0279(3)
C9 1 0.7521(2) 0.58270(14) 0.16282(13) 0.0301(3)
C10 1 0.9376(2) 0.80409(13) -0.07402(14) 0.0314(3)
O5 1 0.66599(15) 0.48694(11) 0.22418(11) 0.0477(3)
O6 1 0.7345(2) 0.70153(11) 0.17194(11) 0.0443(3)
O7 1 1.0042(2) 0.86988(10) -0.17144(11) 0.0499(3)
O8 1 0.8470(2) 0.86584(11) -0.01146(13) 0.0527(4)
C11 1 0.4017(2) -0.0148(2) 0.34354(14) 0.0343(3)
N1 1 0.3085(2) 0.05731(14) 0.40365(13) 0.0431(4)
C12 1 0.2344(3) -0.0162(2) 0.5088(2) 0.0535(5)
C13 1 0.2501(3) -0.1596(2) 0.5568(2) 0.0559(5)
C14 1 0.3468(3) -0.2318(2) 0.4951(2) 0.0499(5)
C15 1 0.4251(2) -0.1589(2) 0.3858(2) 0.0422(4)
C16 1 0.4782(2) 0.07304(14) 0.22683(14) 0.0311(3)
N2 1 0.4422(2) 0.21122(12) 0.19672(12) 0.0339(3)
C17 1 0.5000(2) 0.3058(2) 0.09424(15) 0.0381(4)
C18 1 0.6020(2) 0.2631(2) 0.0134(2) 0.0391(4)
C19 1 0.6441(2) 0.1220(2) 0.0411(2) 0.0422(4)
C20 1 0.5822(2) 0.0269(2) 0.1473(2) 0.0410(4)
H3 1 -0.1755(19) 0.7080(16) 0.4772(14) 0.028(4)
H1O 1 -0.0089(26) 0.9493(22) 0.2441(19) 0.061(6)
H3O 1 0.5079(28) 0.5258(21) 0.2976(20) 0.064(6)
H8 1 0.8694(19) 0.3450(16) 0.1668(14) 0.027(4)
H8O 1 0.8112(29) 0.7900(24) 0.0742(22) 0.070(7)
H12 1 0.1569(27) 0.0409(21) 0.5462(20) 0.060(6)
H13 1 0.1958(26) -0.2076(21) 0.6361(20) 0.062(6)
H14 1 0.3563(25) -0.3344(21) 0.5241(18) 0.056(6)
H15 1 0.4893(25) -0.2054(21) 0.3402(19) 0.052(5)
H17 1 0.4598(24) 0.4003(20) 0.0856(17) 0.053(6)
H18 1 0.6431(25) 0.3326(21) -0.0594(19) 0.055(6)
H19 1 0.7163(24) 0.0878(19) -0.0169(17) 0.047(5)
H20 1 0.6014(23) -0.0717(20) 0.1665(17) 0.051(5)
HN2 1 0.3749(25) 0.2426(20) 0.2496(18) 0.056(6)