#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/61/2106191.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_2106191
loop_
_publ_author_name
'Durand, J.'
'Galigne, J.L.'
'le Cot, L.'
_publ_section_title
;
 Etudes structurales de (N H4)2 S O3 . H2 O et (N H4)2 P O3 F . H2 O .
 Role stereochimique de la paire libre de S-IV
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              1414
_journal_page_last               1417
_journal_volume                  33
_journal_year                    1977
_chemical_formula_sum            'H10 N2 O4 S'
_chemical_name_systematic        '(N H4)2 S O3 (H2 O)'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.79
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.34
_cell_length_b                   8.068
_cell_length_c                   12.34
_cell_volume                     625.380
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Durand_ACBCAR_1977_1790.cif
_cod_data_source_block           H10N2O4S1
_cod_original_cell_volume        625.3798
_cod_original_formula_sum        'H10 N2 O4 S1'
_cod_database_code               2106191
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-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 0.293 0.364 0.648 1 0.0
O1 O-2 0.2938 0.7083 0.9232 1 0.0
H4 H+1 0.413 0.871 0.673 1 0.0
O4 O-2 0.8349 0.5352 0.6071 1 0.0
N1 N-3 0.3076 0.8087 0.652 1 0.0
O3 O-2 0.3435 0.5154 0.7805 1 0.0
H10 H+1 0.887 0.542 0.679 1 0.0
O2 O-2 -0.009 0.5609 0.8286 1 0.0
S1 S+4 0.2219 0.5388 0.5171 1 0.0
H3 H+1 0.318 0.721 0.691 1 0.0
H5 H+1 0.401 0.274 0.588 1 0.0
H2 H+1 0.217 0.886 0.656 1 0.0
H1 H+1 0.304 0.804 0.583 1 0.0
H8 H+1 0.239 0.35 0.533 1 0.0
N2 N-3 0.2716 0.3005 0.5935 1 0.0
H9 H+1 0.793 0.427 0.598 1 0.0
H6 H+1 0.194 0.229 0.616 1 0.0
