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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/64/2106497.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_2106497
loop_
_publ_author_name
'Delaplane, R.G.'
'Taesler, I.'
'Olovsson, I.'
_publ_section_title
;
 Hydrogen bond studies. XCIII. Oxonium ion in nitric acid monohydrate
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              1486
_journal_page_last               1489
_journal_volume                  31
_journal_year                    1975
_chemical_formula_sum            'H3 N O4'
_chemical_name_systematic        '(H3 O) (N O3)'
_space_group_IT_number           33
_symmetry_space_group_name_Hall  'P -2n 2a'
_symmetry_space_group_name_H-M   'P 21 c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.4647
_cell_length_b                   8.6439
_cell_length_c                   6.2308
_cell_volume                     294.320
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Delaplane_ACBCAR_1975_1982.cif
_cod_data_source_block           H3N1O4
_cod_original_cell_volume        294.3201
_cod_original_sg_symbol_Hall     'P 2c -2n (z,y,-x)'
_cod_original_formula_sum        'H3 N1 O4'
_cod_database_code               2106497
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y,-z
x+1/2,y+1/2,-z+1/2
x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
H2 H+1 0.416 0.179 0.387 1 0.0
O3 O-2 -0.04424 0.22397 0.38406 1 0.0
O4 O-2 0.49246 0.26163 0.44001 1 0.0
O1 O-2 -0.17467 0.01844 0.22185 1 0.0
H3 H+1 0.665 0.255 0.415 1 0.0
H1 H+1 0.457 0.352 0.383 1 0.0
N1 N+5 0 0.0957 0.29642 1 0.0
O2 O-2 0.2159 0.04598 0.28346 1 0.0
