Crystallography Open Database

Information card for entry 9016603

Preview

Coordinates	9016603.cif
External links	AMCSD

Structure parameters

Mineral name	Moschelite
Formula	Hg2 I2
Calculated formula	Hg2 I2
SMILES	I[Hg][Hg]I
Title of publication	Crystal structure of the mercurous halides _cod_database_code 1011370
Authors of publication	Havighurst, R.
Journal of publication	American Journal of Science
Year of publication	1925
Journal volume	10
Pages of publication	15 - 28
a	4.92 Å
b	4.92 Å
c	11.61 Å
α	90°
β	90°
γ	90°
Cell volume	281.036 Å³
Number of distinct elements	2
Space group number	139
Hermann-Mauguin space group symbol	I 4/m m m
Hall space group symbol	-I 4 2
Duplicate of	1011370
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
292100 (current)	2024-05-29	Inserting Z values into entries of range 9 that miss it	9016603.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.	9016603.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	9016603.cif
86000	2013-05-09	cif/ (saulius@koala.ibt.lt) Adding new mineral structures from AMCSD.	9016603.cif