#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/64/1536438.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1536438
loop_
_publ_author_name
'Keefer, L. K.'
'Flippen-Anderson, J. L.'
'George, C.'
'Shanklin A. P.'
'Dunams, T. M.'
'Christodoulou, D.'
'Saavedra, J. E.'
'Sagan, E. S.'
'Bohle, D. S.'
_publ_section_title
;
 Chemistry of the Diazeniumdiolates I. Structural and Spectral
 Characteristics of the [N(O)NO]⁻ Functional Group
;
_journal_issue                   4
_journal_name_full               'Nitric Oxide'
_journal_page_first              377
_journal_page_last               394
_journal_paper_doi               10.1006/niox.2001.0359
_journal_volume                  5
_journal_year                    2001
_chemical_formula_sum            'H4 N3 O5 S'
_chemical_name_systematic        '(N H4) (S O3 N (O) N O)'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.387
_cell_length_b                   8.104
_cell_length_c                   10.184
_cell_volume                     609.658
_citation_journal_id_ASTM        NIOXF5
_cod_data_source_file            Keefer_NIOXF5_2001_414.cif
_cod_data_source_block           H4N3O5S1
_cod_original_cell_volume        609.6575
_cod_original_formula_sum        'H4 N3 O5 S1'
_cod_database_code               1536438
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z-1/2
x,-y-1/2,z
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
N3 N 0.0478 0.5081 0.8105 0.5 0.0
H1 H -0.02 0.438 0.858 0.5 0.0
O1 O 0.2059 0.6014 0.5531 1 0.0
H2 H 0.11 0.574 0.865 0.5 0.0
N2 N -0.2005 0.75 0.4283 1 0.0
N1 N -0.0891 0.75 0.5255 1 0.0
H3 H -0.025 0.564 0.756 0.5 0.0
O4 O -0.3696 0.75 0.4652 1 0.0
O2 O 0.1535 0.75 0.3512 1 0.0
O3 O -0.1372 0.75 0.6494 1 0.0
S1 S 0.14519 0.75 0.49121 1 0.0
H4 H 0.111 0.44 0.758 0.5 0.0
