data_2005894
_journal_name_full  'Acta Crystallographica'
_journal_year       1997
_journal_volume    	C53
_journal_page_first    	106
_journal_page_last    	108
_publ_section_title    	
;
2,6-Dimethyl-4-(3-nitrophenyl)pyridinium-3,5-dicarboxylic Acid Nitrate
Monohydrate
;
_chemical_formula_iupac    	'C15 H13 N2 O6 1+, N O3 1-, H2 O'
_chemical_formula_moiety    	'C15 H15 N3 O10'
_chemical_formula_sum    	'C15 H15 N3 O10'
_chemical_formula_weight    	397.3
_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    	8.813(1)
_cell_length_b    	9.597(1)
_cell_length_c    	12.805(2)
_cell_angle_alpha    	70.12(1)
_cell_angle_beta    	84.45(1)
_cell_angle_gamma    	67.87(1)
_cell_volume    	942.9(3)
_cell_formula_units_Z    	2
_exptl_crystal_density_diffrn    	1.399
_cell_measurement_temperature    	298
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
    N1 0.2679(4) 0.7166(4) 0.5522(3) 0.049(2)
    H1A 0.2870 0.6717 0.4807 0.080
    C2 0.2498(5) 0.6383(5) 0.6613(4) 0.050(2)
    C2' 0.2588(7) 0.4669(5) 0.6896(4) 0.067(3)
    C3 0.2226(5) 0.7185(5) 0.7388(3) 0.045(2)
    H2'A 0.2790 0.4384 0.6232 0.080
    H2'B 0.3465 0.3963 0.7434 0.080
    H2'C 0.1573 0.4583 0.7195 0.080
    H2'F 0.1985 0.4319 0.6353 0.050
    H2'E 0.3737 0.3915 0.6384 0.050
    H2'D 0.2240 0.4491 0.7700 0.050
    C3' 0.1889(8) 0.6346(6) 0.8575(4) 0.057(3)
    O3' 0.0503(6) 0.6446(5) 0.8879(3) 0.089(2)
    O3" 0.3235(5) 0.5485(4) 0.9230(3) 0.080(2)
    H3"A 0.2898 0.4730 1.0163 0.050
    C4 0.2151(5) 0.8789(5) 0.7036(4) 0.045(2)
    C5 0.2309(5) 0.9547(5) 0.5887(4) 0.044(2)
    C5' 0.2310(6) 1.1258(6) 0.5472(4) 0.053(3)
    O5' 0.3349(5) 1.1596(4) 0.5783(3) 0.075(2)
    O5" 0.1065(4) 1.2270(4) 0.4756(3) 0.076(2)
    H5"A 0.1161 1.3174 0.4511 0.080
    C6 0.2575(5) 0.8737(5) 0.5118(4) 0.048(2)
    C6' 0.2793(6) 0.9421(6) 0.3884(3) 0.060(3)
    H6'A 0.2946 0.8637 0.3537 0.080
    H6'B 0.1844 1.0348 0.3554 0.080
    H6'C 0.3741 0.9711 0.3782 0.080
    H6'E 0.2901 1.0729 0.3757 0.050
    H6'D 0.2059 0.9351 0.3204 0.050
    H6'F 0.3714 0.8704 0.3415 0.050
    C7 0.1837(6) 0.9671(5) 0.7868(4) 0.049(2)
    C8 0.2869(6) 0.9062(5) 0.8820(4) 0.058(3)
    H8A 0.3810 0.8092 0.8947 0.080
    C9 0.2510(7) 0.9899(6) 0.9580(4) 0.062(3)
    C10 0.1192(8) 1.1331(7) 0.9421(5) 0.072(3)
    H10A 0.0980 1.1885 0.9949 0.080
    C11 0.0168(7) 1.1931(6) 0.8474(5) 0.072(3)
    H11A -0.0757 1.2912 0.8352 0.080
    C12 0.0483(6) 1.1132(5) 0.7700(4) 0.061(3)
    H12A -0.0220 1.1567 0.7050 0.080
    N2 0.3609(9) 0.9206(8) 1.0593(4) 0.093(4)
    N3 0.2988(8) 0.4817(5) 0.3740(4) 0.063(3)
    O1 0.3279(7) 0.9918(7) 1.1268(4) 0.143(4)
    O2 0.4768(9) 0.7994(8) 1.0727(4) 0.171(4)
    O3 0.3711(7) 0.3783(5) 0.3268(3) 0.083(3)
    O4 0.3754(5) 0.5554(5) 0.3960(4) 0.091(3)
    O5 0.1501(6) 0.5092(4) 0.4036(3) 0.075(2)
    O6 0.2617(5) 0.3902(5) 1.1216(3) 0.104(3)
    H6A 0.2928 0.3897 1.2009 0.050
    H6B 0.1592 0.3553 1.1392 0.050
    O7 0.255(11) 0.398(8) 0.324(6) 0.05(2)
    O8 0.310(10) 0.616(9) 0.281(7) 0.10(4)
    O9 0.324(8) 0.464(7) 0.463(6) 0.05(2)