#------------------------------------------------------------------------------
#$Date: 2024-12-10 18:15:29 +0200 (Tue, 10 Dec 2024) $
#$Revision: 296821 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/42/9014268.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_9014268
loop_
_publ_author_name
'Mooney, R. C. L.'
_publ_section_title
;
 The crystal structure of Ammonium Chlorobromoiodide and the
 Configuration of the Chlorobromoiodide Group
;
_journal_issue                   1-6
_journal_name_full
;
 Zeitschrift für Kristallographie - Crystalline Materials
;
_journal_page_first              324
_journal_page_last               333
_journal_paper_doi               10.1524/zkri.1938.98.1.324
_journal_volume                  98
_journal_year                    1938
_chemical_formula_sum            'Br Cl H4 I N'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2n 2a'
_symmetry_space_group_name_H-M   'P m c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.13
_cell_length_b                   8.5
_cell_length_c                   9.94
_cell_volume                     517.924
_database_code_amcsd             0017362
_exptl_crystal_density_diffrn    3.287
_cod_duplicate_entry             1010441
_cod_original_formula_sum        'N Cl Br I'
_cod_database_code               9014268
_amcsd_formula_title             'Br Cl H4 I N'
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-x,y,z
1/2+x,-y,-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
x,1/2-y,1/2+z
-x,1/2+y,1/2-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 0.04700 0.37200 4
Cl1 Cl 0.25000 0.38100 0.19100 0
Br1 Br 0.25000 0.74700 0.56900 0
I1 I 0.25000 0.56100 0.37500 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 0017362
