#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004840.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_2004840
_journal_name_full  'Acta Crystallographica'
_journal_year       1996
_journal_volume    	C52
_journal_page_first    	1269
_journal_page_last    	1272
_publ_section_title    	
;
Bis(pyridinium) Pamoate
;
_chemical_formula_iupac    	'2C5 H6 N + , C23 H14 O6 2-'
_chemical_formula_moiety    	'2(C5 H6 N) + , C23 H14 O6 2-'
_chemical_formula_sum    	'C33 H26 N2 O6'
_chemical_formula_weight    	546.58
_symmetry_cell_setting    	triclinic
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'-x,-y,-z'
_symmetry_space_group_name_H-M    	'P -1'
_cell_length_a    	11.276(2)
_cell_length_b    	16.599(3)
_cell_length_c    	7.516(2)
_cell_angle_alpha    	99.29(2)
_cell_angle_beta    	101.75(2)
_cell_angle_gamma    	98.76(1)
_cell_volume    	1334.0(5)
_cell_formula_units_Z    	2
_exptl_crystal_density_diffrn    	1.361
_cell_measurement_temperature    	296
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O1 0.1440(2) 0.1287(1) 0.8762(3) 0.0786(8)
O1A -0.2077(2) 0.3306(1) 0.8103(3) 0.0696(7)
O2 0.3520(2) 0.0901(2) 0.8723(3) 0.0942(10)
O2A -0.3991(2) 0.3734(1) 0.6336(3) 0.0754(7)
O3 0.5033(2) 0.1814(2) 0.8313(3) 0.0962(9)
O3A -0.4652(2) 0.3259(1) 0.3296(3) 0.0886(8)
N1 -0.3260(2) 0.6359(2) 0.6675(3) 0.0602(8)
N2 -0.5832(2) -0.0452(2) 0.2660(3) 0.0704(9)
C1 0.1147(2) 0.2631(2) 0.8396(3) 0.0501(8)
C1A -0.1095(2) 0.2369(2) 0.6486(3) 0.0472(8)
C2 0.1920(3) 0.2069(2) 0.8579(4) 0.0567(9)
C2A -0.2009(2) 0.2845(2) 0.6473(4) 0.0516(8)
C3 0.3176(3) 0.2273(2) 0.8536(4) 0.0600(9)
C3A -0.2873(2) 0.2852(2) 0.4817(4) 0.0539(8)
C4 0.3656(2) 0.3063(2) 0.8438(4) 0.0631(9)
C4A -0.2790(2) 0.2395(2) 0.3178(4) 0.0562(8)
C5 0.3441(3) 0.4522(2) 0.8442(4) 0.074(1)
C5A -0.1872(3) 0.1378(2) 0.1430(4) 0.0630(9)
C6 0.2768(3) 0.5129(2) 0.8538(4) 0.077(1)
C6A -0.1090(3) 0.0837(2) 0.1374(4) 0.0667(10)
C7 0.1515(3) 0.4918(2) 0.8562(4) 0.070(1)
C7A -0.0299(3) 0.0775(2) 0.3021(4) 0.0625(9)
C8 0.0966(2) 0.4115(2) 0.8461(4) 0.0562(8)
C8A -0.0278(2) 0.1267(2) 0.4679(4) 0.0529(8)
C9 0.1663(2) 0.3470(2) 0.8394(3) 0.0487(8)
C9A -0.1083(2) 0.1849(1) 0.4782(4) 0.0465(7)
C10 0.2928(2) 0.3687(2) 0.8407(3) 0.0545(8)
C10A -0.1904(2) 0.1884(2) 0.3115(4) 0.0501(8)
C11 -0.0219(3) 0.2359(2) 0.8296(4) 0.0538(9)
C12 0.3947(3) 0.1604(3) 0.8555(4) 0.074(1)
C12A -0.3908(3) 0.3322(2) 0.4843(5) 0.0614(9)
C13 -0.2392(3) 0.7016(2) 0.6837(4) 0.077(1)
C14 -0.1225(3) 0.6941(2) 0.6763(5) 0.088(1)
C15 -0.0947(3) 0.6174(3) 0.6521(5) 0.090(1)
C16 -0.1819(4) 0.5504(2) 0.6424(5) 0.093(1)
C17 -0.2987(3) 0.5611(2) 0.6491(5) 0.079(1)
C18 -0.6713(3) -0.0551(2) 0.3571(5) 0.074(1)
C19 -0.7202(3) 0.0087(2) 0.4263(5) 0.075(1)
C20 -0.6784(3) 0.0859(2) 0.4023(4) 0.067(1)
C21 -0.5873(3) 0.0989(2) 0.3107(4) 0.073(1)
C22 -0.5397(3) 0.0313(2) 0.2432(4) 0.075(1)
H11A -0.038(2) 0.178(2) 0.853(3) 0.056(8)
H11B -0.044(2) 0.272(1) 0.926(3) 0.056(8)
H1 -0.421(3) 0.650(2) 0.669(4) 0.12(1)
H2 -0.5324 -0.1005 0.2098 0.20(2)
H3 0.204(3) 0.105(2) 0.869(5) 0.10(1)
H3A -0.273(3) 0.354(2) 0.793(4) 0.10(1)
H4 0.452348 0.320307 0.838812 ?
H4A -0.335693 0.242429 0.202452 ?
H5 0.430881 0.466528 0.839472 ?
H5A -0.242742 0.141977 0.027734 ?
H6 0.314698 0.570674 0.859082 ?
H6A -0.107803 0.049131 0.019188 ?
H7 0.102607 0.535685 0.865273 ?
H7A 0.025029 0.037196 0.298732 ?
H8 0.008491 0.398121 0.843373 ?
H8A 0.029713 0.121939 0.580781 ?
H13 -0.259857 0.757109 0.701522 ?
H14 -0.059216 0.743465 0.688201 ?
H15 -0.011469 0.610389 0.641647 ?
H16 -0.161722 0.494741 0.630761 ?
H17 -0.362884 0.512661 0.640070 ?
H18 -0.702218 -0.111004 0.374937 ?
H19 -0.785421 -0.000798 0.493332 ?
H20 -0.713900 0.132702 0.451129 ?
H21 -0.556027 0.154764 0.292865 ?
H22 -0.473277 0.039417 0.177877 ?