#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/31/04/2310440.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_2310440
loop_
_publ_author_name
'McDonald, T.R.R.'
_publ_section_title
;
 The electron density distribution in ammonium bifluoride
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              113
_journal_page_last               124
_journal_volume                  13
_journal_year                    1960
_chemical_formula_sum            'F2 H5 N'
_chemical_name_systematic        '(N H4) (H F2)'
_space_group_IT_number           53
_symmetry_space_group_name_Hall  '-P 2ab 2'
_symmetry_space_group_name_H-M   'P m a n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.408
_cell_length_b                   8.163
_cell_length_c                   3.67
_cell_volume                     251.889
_citation_journal_id_ASTM        ACCRA9
_cod_data_source_file            McDonald_ACCRA9_1960_943.cif
_cod_data_source_block           H5F2N1
_cod_original_cell_volume        251.8886
_cod_original_sg_symbol_Hall     '-P 2ac 2 (-x,z,y)'
_cod_original_formula_sum        'H5 F2 N1'
_cod_database_code               2310440
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z
x,-y,-z
-x+1/2,-y+1/2,z
-x,-y,-z
x-1/2,-y-1/2,z
-x,y,z
x-1/2,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
F1 F-1 0.1353 0 0 1 0.0
H2 H+1 0.5 0 0 1 0.0
N1 N-3 0.25 0.25 0.4498 1 0.0
H1 H+1 0 0 0 1 0.0
H3 H+1 0.212 0.173 0.307 1 0.0
H4 H+1 0.327 0.212 0.586 1 0.0
F2 F-1 0 0.3706 0.8872 1 0.0
