#------------------------------------------------------------------------------
#$Date: 2024-12-10 18:15:29 +0200 (Tue, 10 Dec 2024) $
#$Revision: 296821 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/61/9016159.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9016159
loop_
_publ_author_name
'Rogers, M.'
'Helmholz, L.'
_publ_section_title
;
 A Redetermination of the Parameters in Ammonium Bifluoride
 _cod_database_code 1010390
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1533
_journal_page_last               1536
_journal_paper_doi               10.1021/ja01863a057
_journal_volume                  62
_journal_year                    1940
_chemical_formula_sum            'F2 H5 N'
_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                   8.426
_cell_length_b                   8.18
_cell_length_c                   3.69
_cell_volume                     254.332
_database_code_amcsd             0017315
_exptl_crystal_density_diffrn    1.384
_cod_duplicate_entry             1010390
_cod_original_formula_sum        'N F2 H'
_cod_database_code               9016159
_amcsd_formula_title             'F2 H5 N'
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,-z
1/2-x,1/2-y,z
-x,y,z
x,-y,-z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
N1 N 0.25000 0.25000 0.46000 4
F1 F 0.13700 0.00000 0.00000 0
F2 F 0.00000 0.37100 0.86900 0
H1 H 0.00000 0.00000 0.00000 0
H2 H 0.50000 0.00000 0.00000 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2024-12-10T18:14:27+02:00
;
 Added the '_atom_site_type_symbol' data item and updated the
 '_chemical_formula_sum' data value to include the attached hydrogen atoms.
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0017315
