##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_I
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
2-Amino-5-nitropyridinium trifluoroacetate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C5 H6 N3 O2 +, C2 F3 O2 -'
_chemical_formula_sum     'C14 H12 F6 N6 O8'
_chemical_formula_iupac     'C5 H6 N3 O2 + , C2 F3 O2 -'
_chemical_formula_weight     506.30
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
_symmetry_space_group_name_Hall     '-P 2ybc'
loop_
    _symmetry_equiv_pos_site_id
    _symmetry_equiv_pos_as_xyz
    1 x,y,z
    2 -x,1/2+y,1/2-z
    3 -x,-y,-z
    4 x,1/2-y,1/2+z
_cell_length_a     19.1388(7)
_cell_length_b     10.7716(4)
_cell_length_c     10.0707(3)
_cell_angle_alpha     90.00
_cell_angle_beta     104.668(2)
_cell_angle_gamma     90.00
_cell_volume     2008.47(12)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     6393
_cell_measurement_theta_min     2.18
_cell_measurement_theta_max     25.42
_cell_measurement_temperature     293(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.30
_exptl_crystal_size_mid     0.30
_exptl_crystal_size_min     0.25
_exptl_crystal_density_diffrn     1.674
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1024
_exptl_absorpt_coefficient_mu     0.170
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2004)'
_exptl_absorpt_correction_T_min     0.950
_exptl_absorpt_correction_T_max     0.958
_exptl_special_details     ?
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker APEXII Kappa CCD'
_diffrn_measurement_method     'ω and φ'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     18608
_diffrn_reflns_av_R_equivalents     0.0270
_diffrn_reflns_av_sigmaI/netI     0.0223
_diffrn_reflns_theta_min     2.19
_diffrn_reflns_theta_max     26.28
_diffrn_reflns_theta_full     26.28
_diffrn_measured_fraction_theta_max     0.997
_diffrn_measured_fraction_theta_full     0.997
_diffrn_reflns_limit_h_min     -23
_diffrn_reflns_limit_h_max     23
_diffrn_reflns_limit_k_min     -13
_diffrn_reflns_limit_k_max     13
_diffrn_reflns_limit_l_min     -12
_diffrn_reflns_limit_l_max     8
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based on F,
with F set to zero for negative F². The threshold expression of F² >
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not
relevant to the choice of reflections for refinement. R-factors based on F²
are statistically about twice as large as those based on F, and R-factors based
on ALL data will be even larger.
;
_reflns_number_total     4064
_reflns_number_gt     3006
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0605
_refine_ls_R_factor_gt     0.0418
_refine_ls_wR_factor_gt     0.1052
_refine_ls_wR_factor_ref     0.1175
_refine_ls_goodness_of_fit_ref     1.060
_refine_ls_restrained_S_all     1.065
_refine_ls_number_reflns     4064
_refine_ls_number_parameters     367
_refine_ls_number_restraints     25
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
       'calc w = 1/[σ²(Fo²)+(0.0512P)²+0.6997P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.276
_refine_diff_density_min     -0.301
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'F' 'F' 0.0171 0.0103
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'APEX2 (Bruker, 2004)'
_computing_cell_refinement     'APEX2 and SAINT (Bruker, 2004)'
_computing_data_reduction     'SAINT and XPREP (Bruker, 2004)'
_computing_structure_solution     'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'PLATON (Spek, 2009)'
_computing_publication_material     'SHELXL97 (Sheldrick, 2008)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_thermal_displace_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    F F1' 0.6216(3) 0.0649(2) 0.6851(3) 0.0814(9) Uani d DP 0.852(3) B 2
    F F2' 0.56447(14) 0.2115(4) 0.5636(3) 0.1083(15) Uani d DP 0.852(3) B 2
    F F3' 0.63061(13) 0.2483(2) 0.7641(2) 0.0768(9) Uani d DP 0.852(3) B 2
    O O3' 0.70962(17) 0.31733(18) 0.5942(3) 0.0575(10) Uani d DP 0.852(3) B 2
    O O4' 0.7170(6) 0.1168(5) 0.5457(14) 0.0457(12) Uani d DP 0.852(3) B 2
    C C6 0.69027(10) 0.20703(17) 0.58967(18) 0.0399(6) Uani d D 1.000 . .
    C C7 0.62582(11) 0.1822(2) 0.6500(2) 0.0512(7) Uani d D 1.000 B .
    F F1 0.624(2) 0.0769(12) 0.717(2) 0.0814(9) Uani d DP 0.148(3) B 1
    F F2 0.5709(9) 0.171(3) 0.5411(17) 0.1083(15) Uani d DP 0.148(3) B 1
    F F3 0.6058(9) 0.2704(12) 0.7193(13) 0.0768(9) Uani d DP 0.148(3) B 1
    O O3 0.6905(13) 0.3188(9) 0.558(2) 0.0575(10) Uani d DP 0.148(3) B 1
    O O4 0.725(4) 0.122(3) 0.555(9) 0.0457(12) Uani d DP 0.148(3) B 1
    F F4 1.09841(15) 0.2673(2) 0.9010(3) 0.1233(10) Uani d DP 0.851(3) A 1
    F F5 1.15881(12) 0.1049(2) 0.8967(2) 0.1058(9) Uani d DP 0.851(3) A 1
    F F6 1.08797(13) 0.1125(3) 1.0222(3) 0.1281(12) Uani d DUP 0.851(3) A 1
    O O7 1.2114(4) 0.3372(2) 1.0927(10) 0.0567(16) Uani d DP 0.851(3) A 1
    O O8 1.2245(3) 0.1454(6) 1.1793(7) 0.0529(13) Uani d DP 0.851(3) A 1
    C C13 1.19568(11) 0.22682(19) 1.0956(2) 0.0450(7) Uani d D 1.000 . .
    C C14 1.13362(13) 0.1801(2) 0.9792(2) 0.0613(8) Uani d DU 1.000 A .
    F F4' 1.1391(8) 0.2274(13) 0.8650(10) 0.1233(10) Uani d DP 0.149(3) A 2
    F F5' 1.1264(8) 0.0609(8) 0.9603(13) 0.1058(9) Uani d DP 0.149(3) A 2
    F F6' 1.0714(5) 0.2141(16) 0.9973(18) 0.1281(12) Uani d DP 0.149(3) A 2
    O O7' 1.195(2) 0.3400(9) 1.109(6) 0.054(9) Uani d DP 0.149(3) A 2
    O O8' 1.2391(18) 0.150(3) 1.163(4) 0.045(6) Uani d DP 0.149(3) A 2
    O O1 0.96571(10) 0.58183(17) 0.87250(19) 0.0753(7) Uani d . 1.000 . .
    O O2 1.00888(11) 0.4598(2) 0.7436(3) 0.0991(9) Uani d . 1.000 . .
    N N1 0.82378(8) 0.31869(13) 0.91912(15) 0.0381(5) Uani d . 1.000 . .
    N N2 0.78170(10) 0.11850(16) 0.8954(2) 0.0517(6) Uani d D 1.000 . .
    N N3 0.96796(10) 0.4827(2) 0.8153(2) 0.0606(7) Uani d . 1.000 . .
    C C1 0.86882(10) 0.40934(17) 0.90128(18) 0.0408(6) Uani d . 1.000 . .
    C C2 0.91883(10) 0.38461(18) 0.83148(19) 0.0437(6) Uani d . 1.000 . .
    C C3 0.92425(11) 0.2660(2) 0.7785(2) 0.0500(7) Uani d . 1.000 . .
    C C4 0.87916(10) 0.1762(2) 0.7980(2) 0.0490(7) Uani d . 1.000 . .
    C C5 0.82704(9) 0.20153(17) 0.87184(18) 0.0385(5) Uani d . 1.000 . .
    O O5 1.44036(10) 0.50593(17) 1.1714(2) 0.0860(7) Uani d . 1.000 . .
    O O6 1.48351(9) 0.36088(19) 1.31572(16) 0.0756(6) Uani d . 1.000 . .
    N N4 1.32454(8) 0.25957(13) 0.90524(15) 0.0403(5) Uani d . 1.000 . .
    N N5 1.30568(10) 0.06118(17) 0.82079(19) 0.0533(6) Uani d D 1.000 . .
    N N6 1.44654(9) 0.3977(2) 1.20577(19) 0.0564(7) Uani d . 1.000 . .
    C C8 1.35833(10) 0.34404(17) 0.99745(19) 0.0417(6) Uani d . 1.000 . .
    C C9 1.40837(10) 0.30535(18) 1.10970(19) 0.0425(6) Uani d . 1.000 . .
    C C10 1.42431(10) 0.17906(19) 1.1319(2) 0.0477(6) Uani d . 1.000 . .
    C C11 1.39007(11) 0.09627(18) 1.0385(2) 0.0459(6) Uani d . 1.000 . .
    C C12 1.33876(10) 0.13646(16) 0.91913(19) 0.0394(6) Uani d . 1.000 . .
    H H1 0.86560 0.48830 0.93670 0.0490 Uiso c R 1.000 . .
    H H1A 0.79150 0.33570 0.96230 0.0460 Uiso c R 1.000 . .
    H H2A 0.7521(11) 0.135(2) 0.953(2) 0.065(7) Uiso d D 1.000 . .
    H H2B 0.7837(13) 0.0419(17) 0.862(2) 0.068(7) Uiso d D 1.000 . .
    H H3 0.95870 0.24950 0.73020 0.0600 Uiso c R 1.000 . .
    H H4 0.88220 0.09710 0.76280 0.0590 Uiso c R 1.000 . .
    H H4A 1.29250 0.28480 0.83420 0.0480 Uiso c R 1.000 . .
    H H5A 1.2713(10) 0.092(2) 0.7491(18) 0.065(7) Uiso d D 1.000 . .
    H H5B 1.3104(13) -0.018(2) 0.840(2) 0.066(7) Uiso d . 1.000 . .
    H H8 1.34740 0.42800 0.98410 0.0500 Uiso c R 1.000 . .
    H H10 1.45820 0.15290 1.21030 0.0570 Uiso c R 1.000 . .
    H H11 1.40010 0.01210 1.05240 0.0550 Uiso c R 1.000 . .
_geom_special_details
;
Bond distances, angles etc. have been calculated using the rounded fractional
coordinates. All su's are estimated from the variances of the (full)
variance-covariance matrix. The cell esds are taken into account in the
estimation of distances, angles and torsion angles.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    F1 C7 . . 1.325(16) no
    F1' C7 . . 1.320(3) no
    F2 C7 . . 1.319(17) no
    F2' C7 . . 1.311(4) no
    F3 C7 . . 1.293(14) no
    F3' C7 . . 1.335(3) no
    F4 C14 . . 1.299(3) no
    F4' C14 . . 1.286(11) no
    F5 C14 . . 1.335(3) no
    F5' C14 . . 1.300(9) no
    F6 C14 . . 1.293(4) no
    F6' C14 . . 1.302(12) no
    O3 C6 . . 1.246(11) no
    O3' C6 . . 1.242(3) no
    O4 C6 . . 1.23(6) no
    O4' C6 . . 1.232(9) no
    O7 C13 . . 1.229(4) no
    O7' C13 . . 1.227(12) no
    O8 C13 . . 1.244(7) no
    O8' C13 . . 1.25(4) no
    O1 N3 . . 1.219(3) no
    O2 N3 . . 1.217(3) no
    O5 N6 . . 1.213(3) no
    O6 N6 . . 1.220(2) no
    N1 C1 . . 1.344(2) no
    N1 C5 . . 1.356(2) no
    N2 C5 . . 1.309(3) no
    N3 C2 . . 1.451(3) no
    N1 H1A . . 0.8600 no
    N2 H2B . . 0.896(19) no
    N2 H2A . . 0.93(2) no
    N4 C12 . . 1.354(2) no
    N4 C8 . . 1.343(2) no
    N5 C12 . . 1.312(3) no
    N6 C9 . . 1.450(3) no
    N4 H4A . . 0.8600 no
    N5 H5A . . 0.908(19) no
    N5 H5B . . 0.87(2) no
    C6 C7 . . 1.530(3) no
    C13 C14 . . 1.527(3) no
    C1 C2 . . 1.350(3) no
    C2 C3 . . 1.399(3) no
    C3 C4 . . 1.343(3) no
    C4 C5 . . 1.414(3) no
    C1 H1 . . 0.9300 no
    C3 H3 . . 0.9300 no
    C4 H4 . . 0.9300 no
    C8 C9 . . 1.349(3) no
    C9 C10 . . 1.400(3) no
    C10 C11 . . 1.341(3) no
    C11 C12 . . 1.414(3) no
    C8 H8 . . 0.9300 no
    C10 H10 . . 0.9300 no
    C11 H11 . . 0.9300 no
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C1 N1 C5 . . . 122.76(16) no
    O1 N3 C2 . . . 118.91(19) no
    O2 N3 C2 . . . 116.9(2) no
    O1 N3 O2 . . . 124.2(2) no
    C5 N1 H1A . . . 119.00 no
    C1 N1 H1A . . . 119.00 no
    H2A N2 H2B . . . 120(2) no
    C5 N2 H2B . . . 117.9(16) no
    C5 N2 H2A . . . 121.5(13) no
    C8 N4 C12 . . . 122.89(16) no
    O5 N6 C9 . . . 118.21(18) no
    O6 N6 C9 . . . 117.5(2) no
    O5 N6 O6 . . . 124.3(2) no
    C12 N4 H4A . . . 119.00 no
    C8 N4 H4A . . . 119.00 no
    C12 N5 H5B . . . 115.7(14) no
    C12 N5 H5A . . . 119.2(13) no
    H5A N5 H5B . . . 123(2) no
    O3' C6 C7 . . . 114.6(2) no
    O4 C6 C7 . . . 122(3) no
    O4' C6 C7 . . . 117.1(5) no
    O3 C6 C7 . . . 109.0(11) no
    O3' C6 O4' . . . 128.4(5) no
    O3 C6 O4 . . . 128(3) no
    F2' C7 F3' . . . 107.3(2) no
    F2 C7 F3 . . . 103.5(14) no
    F1' C7 F3' . . . 106.0(2) no
    F1' C7 C6 . . . 112.6(3) no
    F3' C7 C6 . . . 111.22(19) no
    F3 C7 C6 . . . 117.7(7) no
    F2' C7 C6 . . . 111.8(2) no
    F1 C7 F3 . . . 107.7(12) no
    F2 C7 C6 . . . 103.8(8) no
    F1 C7 F2 . . . 103.1(18) no
    F1' C7 F2' . . . 107.6(3) no
    F1 C7 C6 . . . 118.7(16) no
    O8' C13 C14 . . . 118.8(16) no
    O7 C13 O8 . . . 129.0(5) no
    O7 C13 C14 . . . 116.6(5) no
    O7' C13 O8' . . . 129(3) no
    O7' C13 C14 . . . 113(2) no
    O8 C13 C14 . . . 114.4(3) no
    F4 C14 C13 . . . 114.2(2) no
    F5' C14 C13 . . . 118.1(6) no
    F6' C14 C13 . . . 111.2(8) no
    F4' C14 F5' . . . 106.9(8) no
    F5 C14 C13 . . . 110.2(2) no
    F4' C14 C13 . . . 109.4(6) no
    F5 C14 F6 . . . 104.4(2) no
    F4 C14 F6 . . . 108.6(3) no
    F5' C14 F6' . . . 103.4(10) no
    F6 C14 C13 . . . 112.9(2) no
    F4' C14 F6' . . . 107.4(10) no
    F4 C14 F5 . . . 106.0(2) no
    N1 C1 C2 . . . 119.31(17) no
    N3 C2 C3 . . . 120.64(18) no
    C1 C2 C3 . . . 120.66(18) no
    N3 C2 C1 . . . 118.69(18) no
    C2 C3 C4 . . . 119.31(19) no
    C3 C4 C5 . . . 120.19(19) no
    N2 C5 C4 . . . 123.50(18) no
    N1 C5 N2 . . . 118.73(17) no
    N1 C5 C4 . . . 117.76(17) no
    C2 C1 H1 . . . 120.00 no
    N1 C1 H1 . . . 120.00 no
    C2 C3 H3 . . . 120.00 no
    C4 C3 H3 . . . 120.00 no
    C5 C4 H4 . . . 120.00 no
    C3 C4 H4 . . . 120.00 no
    N4 C8 C9 . . . 119.03(17) no
    N6 C9 C8 . . . 118.56(18) no
    C8 C9 C10 . . . 120.92(18) no
    N6 C9 C10 . . . 120.51(17) no
    C9 C10 C11 . . . 119.10(18) no
    C10 C11 C12 . . . 120.25(18) no
    N4 C12 C11 . . . 117.77(16) no
    N5 C12 C11 . . . 123.44(17) no
    N4 C12 N5 . . . 118.78(17) no
    N4 C8 H8 . . . 120.00 no
    C9 C8 H8 . . . 120.00 no
    C9 C10 H10 . . . 120.00 no
    C11 C10 H10 . . . 120.00 no
    C10 C11 H11 . . . 120.00 no
    C12 C11 H11 . . . 120.00 no
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C1 N1 C5 C4 . . . . -1.6(3) no
    C1 N1 C5 N2 . . . . 179.07(18) no
    C5 N1 C1 C2 . . . . 1.2(3) no
    O2 N3 C2 C1 . . . . -174.9(2) no
    O1 N3 C2 C1 . . . . 4.7(3) no
    O2 N3 C2 C3 . . . . 6.5(3) no
    O1 N3 C2 C3 . . . . -173.9(2) no
    C12 N4 C8 C9 . . . . -0.5(3) no
    C8 N4 C12 C11 . . . . 1.9(3) no
    C8 N4 C12 N5 . . . . -176.76(19) no
    O5 N6 C9 C10 . . . . 167.4(2) no
    O5 N6 C9 C8 . . . . -11.3(3) no
    O6 N6 C9 C10 . . . . -11.8(3) no
    O6 N6 C9 C8 . . . . 169.47(19) no
    O4' C6 C7 F3' . . . . 138.5(7) no
    O4' C6 C7 F1' . . . . 19.7(7) no
    O3' C6 C7 F2' . . . . 79.7(3) no
    O4' C6 C7 F2' . . . . -101.6(7) no
    O3' C6 C7 F1' . . . . -159.0(3) no
    O3' C6 C7 F3' . . . . -40.3(3) no
    O8 C13 C14 F6 . . . . 47.9(4) no
    O7 C13 C14 F4 . . . . -9.0(5) no
    O8 C13 C14 F4 . . . . 172.6(4) no
    O8 C13 C14 F5 . . . . -68.3(4) no
    O7 C13 C14 F5 . . . . 110.1(5) no
    O7 C13 C14 F6 . . . . -133.7(5) no
    N1 C1 C2 N3 . . . . -178.84(17) no
    N1 C1 C2 C3 . . . . -0.3(3) no
    C1 C2 C3 C4 . . . . -0.2(3) no
    N3 C2 C3 C4 . . . . 178.37(19) no
    C2 C3 C4 C5 . . . . -0.3(3) no
    C3 C4 C5 N1 . . . . 1.1(3) no
    C3 C4 C5 N2 . . . . -179.6(2) no
    N4 C8 C9 C10 . . . . -1.1(3) no
    N4 C8 C9 N6 . . . . 177.59(17) no
    C8 C9 C10 C11 . . . . 1.2(3) no
    N6 C9 C10 C11 . . . . -177.44(19) no
    C9 C10 C11 C12 . . . . 0.2(3) no
    C10 C11 C12 N5 . . . . 176.9(2) no
    C10 C11 C12 N4 . . . . -1.7(3) no
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    N1 H1A O4' 4_555 0.86 1.90 2.758(12) 175 yes
    N2 H2A O3' 4_555 0.93(2) 1.88(2) 2.791(4) 168.0(19) yes
    N2 H2B O8 3_757 0.896(19) 2.06(2) 2.935(7) 166(2) yes
    N4 H4A O8 4_554 0.86 1.91 2.772(7) 175 yes
    N5 H5A O7 4_554 0.908(19) 1.86(2) 2.763(9) 172.1(18) yes
    N5 H5B O3' 2_746 0.87(2) 1.97(2) 2.801(3) 160(2) yes
    C1 H1 O7 3_767 0.93 2.36 3.140(5) 141 yes
    C4 H4 O2 2_746 0.93 2.57 3.264(3) 132 yes
    C8 H8 F1' 2_756 0.93 2.44 3.089(3) 127 yes
    C8 H8 O4' 2_756 0.93 2.36 3.253(7) 161 yes
data_global
_journal_date_recd_electronic     2013-04-01
_journal_date_accepted     2013-05-01
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2013
_journal_volume     69
_journal_issue      6
_journal_page_first     o841
_journal_page_last     o842
_journal_paper_category     QO
_journal_paper_doi     10.1107/S1600536813011896
_journal_coeditor_code     SU2582
_publ_contact_author_name     'Govindasamy Usha'
_publ_contact_author_address
;
Postgraduate and Research Department of Physics
Queen Mary's College
Chennai-4
Tamilnadu
India
;
_publ_contact_author_email     guqmc@yahoo.com
_publ_contact_author_fax     ?
_publ_contact_author_phone     '9150761514'
_publ_section_title
;
2-Amino-5-nitropyridinium trifluoroacetate
;
loop_
    _publ_author_name
    _publ_author_address
    'Jovita, Josephine Viavulamary'
;
Postgraduate and Research Department of Physics
Queen Mary's College
Chennai-4
Tamilnadu
India
;
    'Sathya, Shanmugam'
;
Postgraduate and Research Department of Physics
Queen Mary's College
Chennai-4
Tamilnadu
India
;
    'Usha, Govindasamy'
;
Postgraduate and Research Department of Physics
Queen Mary's College
Chennai-4
Tamilnadu
India
;
    'Vasanthi, Ramachandran'
;
Postgraduate and Research Department of Physics
Queen Mary's College
Chennai-4
Tamilnadu
India
;
    'Ezhilarasi, Krishnan Sarada'
;
Postgraduate and Research Department of Physics
Queen Mary's College
Chennai-4
Tamilnadu
India
;
