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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/09/2100978.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2100978
loop_
_publ_author_name
'Pecaut, J.'
'Le Fur, Y.'
'Masse, R.'
_publ_section_title
;
 Crystal engineering and structural investigations of the
 2-amino-5-nitropyridinium salts C₅H₆N₃O₂⁺.HSO₄^{-^} and
 C₅H₆N₃O₂⁺.H₂AsO₄^{-^}
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              535
_journal_page_last               541
_journal_paper_doi               10.1107/S0108768192011431
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C5 H8 As N3 O6'
_chemical_formula_weight         281.0
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.777(5)
_cell_length_b                   6.333(2)
_cell_length_c                   5.814(4)
_cell_volume                     949.1(7)
_diffrn_radiation_type           Ag
_diffrn_radiation_wavelength     0.5608
_exptl_absorpt_coefficient_mu    2.014
_exptl_crystal_density_diffrn    1.966
_cod_data_source_file            pa0284.cif
_cod_data_source_block           pa0284b
_cod_original_cell_volume        949.2(8)
_cod_original_formula_sum        'C5 H8 As1 N3 O6'
_cod_database_code               2100978
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
As .211670(10) .13959(6) .250
O(1) .22340(10) -.1174(4) .2719(7)
O(2) .19370(10) .2380(7) .5137(7)
O(3) .26760(10) .2708(8) .1911(6)
O(4) .16410(10) .1910(5) .0689(6)
C(1) .3816(2) .1941(7) .3737(9)
C(2) .4141(2) .0554(6) .246(2)
C(3) .4393(2) .1246(8) .0580(10)
C(4) .4336(2) .3340(7) -.0117(9)
C(5) .4031(2) .4690(7) .1175(9)
N(1) .3557(2) .1313(6) .5591(9)
N(2) .4590(2) .4146(7) -.2151(9)
N(3) .37880(10) .3974(5) .3040(6)
O(1N2) .45200(10) .5987(6) -.2738(8)
O(2N2) .4868(2) .2907(8) -.3229(8)
H(02) .218(2) .280(10) .600(10)
H(03) .271(3) .320(10) .050(10)
H(1N1) .348(2) -.011(7) .590(10)
H(2N1) .332(2) .209(8) .620(10)
H(N3) .362(2) .492(9) .350(10)
H(C2) .415(2) -.080(7) .300(10)
H(C3) .462(2) .036(8) -.040(10)
H(C5) .403(2) .625(8) .080(10)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
As O(3) H(03) 115(5)
As O(2) H(02) 116(4)
O(2) As O(1) 109.6(2)
O(3) As O(1) 109.9(2)
O(4) As O(1) 112.2(2)
O(3) As O(2) 103.4(2)
O(4) As O(3) 114.0(2)
O(4) As O(2) 107.3(2)
N(3) C(1) C(2) 117.5(5)
N(3) C(1) N(1) 120.1(4)
C(2) C(1) N(1) 122.3(5)
C(1) C(2) C(3) 120.5(5)
C(1) C(2) H(C2) 115(3)
C(3) C(2) H(C2) 125(3)
C(2) C(3) C(4) 119.7(5)
C(2) C(3) H(C3) 124(4)
C(4) C(3) H(C3) 117(4)
C(3) C(4) C(5) 119.3(5)
C(3) C(4) N(2) 121.8(5)
C(5) C(4) N(2) 118.9(4)
C(4) C(5) N(3) 119.9(4)
C(4) C(5) H(C5) 119(4)
N(3) C(5) H(C5) 121(4)
C(5) N(3) C(1) 122.9(4)
C(5) N(3) H(N3) 108(5)
C(1) N(3) H(N3) 129(5)
C(1) N(1) H(1N1) 123(4)
C(1) N(1) H(2N1) 121(4)
H(1N1) N(1) H(2N1) 109(5)
C(4) N(2) O(1N2) 119.8(4)
C(4) N(2) O(2N2) 117.0(4)
O(1N2) N(2) O(2N2) 123.2(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) C(2) 1.423(8)
C(1) N(3) 1.352(6)
C(1) N(1) 1.329(7)
C(2) C(3) 1.340(10)
C(2) H(C2) 0.91(4)
C(3) C(4) 1.395(7)
C(3) H(C3) 0.98(6)
C(4) C(5) 1.383(7)
C(4) N(2) 1.445(7)
C(5) N(3) 1.333(6)
C(5) H(C5) 1.01(5)
N(3) H(N3) 0.79(6)
N(1) H(1N1) 0.94(5)
N(1) H(2N1) 0.87(5)
N(2) O(1N2) 1.228(6)
N(2) O(2N2) 1.235(7)
As O(1) 1.661(3)
As O(2) 1.719(4)
As O(3) 1.698(4)
O(1) O(2) 2.762(5)
O(1) O(3) 2.750(5)
O(2) O(3) 2.681(5)
O(1) O(4) 2.748(4)
O(2) O(4) 2.713(5)
O(3) O(4) 2.807(5)
