#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/65/2106598.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_2106598
loop_
_publ_author_name
'Taesler, I.'
'Delaplane, R.G.'
'Olovsson, I.'
_publ_section_title
;
 Hydrogen bond studies. XCIV. Diaquaoxonium ion in nitric acid trihydrate
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              1489
_journal_page_last               1492
_journal_volume                  31
_journal_year                    1975
_chemical_formula_sum            'H7 N O6'
_chemical_name_systematic        'H N O3 (H2 O)3'
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4845
_cell_length_b                   14.6836
_cell_length_c                   3.4355
_cell_volume                     478.450
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Taesler_ACBCAR_1975_2000.cif
_cod_data_source_block           H7N1O6
_cod_original_cell_volume        478.4504
_cod_original_formula_sum        'H7 N1 O6'
_cod_database_code               2106598
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z
-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
H7 H+1 0.515 0.541 0.326 1 0.0
H6 H+1 0.426 0.464 0.383 1 0.0
O3 O-2 0.25831 0.41197 0.31386 1 0.0
N1 N+5 0.27245 0.33336 0.17527 1 0.0
O2 O-2 0.16738 0.28035 0.17992 1 0.0
O1 O-2 0.38761 0.30715 0.04074 1 0.0
O5 O-2 0.50699 0.4865 0.4208 1 0.0
H3 H+1 0.771 0.38 0.328 1 0.0
O4 O-2 0.55047 0.64174 0.09298 1 0.0
O6 O-2 0.70284 0.3912 0.16815 1 0.0
H2 H+1 0.481 0.656 -0.03 1 0.0
H4 H+1 0.691 0.34 0.067 1 0.0
H1 H+1 0.57 0.684 0.247 1 0.0
H5 H+1 0.575 0.451 0.328 1 0.0
