Crystallography Open Database

Information card for entry 9016337

Preview

Coordinates	9016337.cif
Original paper (by DOI)	HTML
External links	AMCSD

Structure parameters

Formula	Br H4 N
Calculated formula	Br H4 N
SMILES	[NH4+].[Br-]
Title of publication	The crystal structure of the ammonium halides above and below the transition temperature _cod_database_code 1011300
Authors of publication	Bartlett, G.; Langmuir, I.
Journal of publication	Journal of the American Chemical Society
Year of publication	1921
Journal volume	43
Pages of publication	84 - 91
a	3.988 Å
b	3.988 Å
c	3.988 Å
α	90°
β	90°
γ	90°
Cell volume	63.426 Å³
Number of distinct elements	3
Space group number	221
Hermann-Mauguin space group symbol	P m -3 m
Hall space group symbol	-P 4 2 3
Duplicate of	1011300
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
296821 (current)	2024-12-10	Added the '_atom_site_type_symbol' data item and updated the '_chemical_formula_sum' data value to include the attached hydrogen atoms.	9016337.cif
292100	2024-05-29	Inserting Z values into entries of range 9 that miss it	9016337.cif
201816	2017-10-06	cod/ Enhancement: marking COD entries that are known to be related to the AMCSD entries using the _cod_related_entry data loop.	9016337.cif
188009	2016-11-07	cif/9/01 Marking attached hydrogen atoms for N atoms.	9016337.cif
184280	2016-07-07	cif/9/ Marking 756 entries in range 9* as duplicates of other entries in the COD. All entries, containing '_cod_database_code' in their titles, were copied to a separate MySQL table 'duplicates' for comparison of the rest of their titles against the "original" entries. Formulae, both given by authors and calculated, were not compared, since duplicate entries in range 9* do not contain Z values. Command to compare and mark the duplicates: mysql -u root duplicates9 -p -e 'select A.file, B.file from data as A join duplicates as B on A.file = B.duplicateof and replace(replace(replace(A.title, "~", ""), " ", ""), "$-", "") = replace(B.title, " ", "") where A.duplicateof is null' -N \ \| while read -a LINE; \ do \ cat $(cod-locate ${LINE[1]}) <(echo _cod_duplicate_entry ${LINE[0]}) \ \| cif_filter -h $(cod-locate ${LINE[1]}) \ \| sponge $(cod-locate ${LINE[1]}); \ done	9016337.cif
176465	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 9.	9016337.cif
120115	2014-07-12	Adding DOIs to range 9 structures.	9016337.cif
86000	2013-05-09	cif/ (saulius@koala.ibt.lt) Adding new mineral structures from AMCSD.	9016337.cif