Crystallography Open Database

Information card for entry 9016568

Preview

Coordinates	9016568.cif
External links	AMCSD

Structure parameters

Formula	Cl H4 N O2
Calculated formula	Cl H4 N
SMILES	[NH4+].[Cl](=O)[O-]
Title of publication	Ricerche cristallografiche sui sali dell acido cloroso _cod_database_code 1010621
Authors of publication	Levi, G.; Scherillo, A.
Journal of publication	Zeitschrift fur Kristallographie
Year of publication	1931
Journal volume	76
Pages of publication	431 - 452
a	6.3 Å
b	6.3 Å
c	6.3 Å
α	90°
β	90°
γ	90°
Cell volume	250.047 Å³
Number of distinct elements	4
Space group number	100
Hermann-Mauguin space group symbol	P 4 b m
Hall space group symbol	P 4 -2ab
Duplicate of	1010621
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
296822 (current)	2024-12-10	Added the '_atom_site_type_symbol' data item and updated the '_chemical_formula_sum' data value to match the summary formula provided by the AMCSD. Note, that the updated formula includes the attached hydrogen atoms and the oxygen atoms for which the explicit coordinates could not be determined.	9016568.cif
292100	2024-05-29	Inserting Z values into entries of range 9 that miss it	9016568.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.	9016568.cif
188009	2016-11-07	cif/9/01 Marking attached hydrogen atoms for N atoms.	9016568.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	9016568.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.	9016568.cif
86000	2013-05-09	cif/ (saulius@koala.ibt.lt) Adding new mineral structures from AMCSD.	9016568.cif