Crystallography Open Database

Information card for entry 9011116

Preview

Coordinates	9011116.cif
Original paper (by DOI)	HTML
External links	AMCSD; ChemSpider

Structure parameters

Mineral name	Selenium
Formula	Se8
Calculated formula	Se8
SMILES	[Se]1[Se][Se][Se][Se][Se][Se][Se]1
Title of publication	Refinement of the crystal structure of alpha-monoclinic Se Sample: at T = 26 C Note: structure known as alpha phase
Authors of publication	Cherin, P.; Unger, P.
Journal of publication	Acta Crystallographica, Section B
Year of publication	1972
Journal volume	28
Pages of publication	313 - 317
a	9.054 Å
b	9.083 Å
c	11.601 Å
α	90°
β	90.81°
γ	90°
Cell volume	953.942 Å³
Ambient diffraction temperature	299.15 K
Number of distinct elements	1
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
291792 (current)	2024-05-09	Inserting Z values into entries of 9 range, mostly missing.	9011116.cif
282067	2023-03-26	cod/ (saulius@tasmanijos-velnias) Adding AMCSD ID to the '_cod_related_entry_' data loop.	9011116.cif
282053	2023-03-24	cod/ (saulius@tasmanijos-velnias) Updating the existing COD records from the recent AMCSD downloads: - Adding AMCSD IDs to those COD records that exacly matched the AMCSD structures (comparing unit cells, space groups, coordinates and measurement conditions) but did not yet have the AMCSD ID; - Adding new mineral names, compound sources, measurement conditions (when those were missing) and other informations from the AMCSD CIFs.	9011116.cif
202019	2017-10-14	cif/ Marking COD entries in range 9 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	9011116.cif
120115	2014-07-12	Adding DOIs to range 9 structures.	9011116.cif
85285	2013-05-05	cod/ (saulius@koala.ibt.lt) Removing outdated _amcsd_database_code data items from all series 9 CIFs.	9011116.cif
35913	2012-02-28	cif/9/ Reorganising range 9 into a prefix-directory tree. Range 9 is the last range to be reorganised.	9011116.cif
20519	2011-06-11	smi/* and cif/* Adding SMILES for all structures with nel=1 in the mysql entries, supossed to be pure elements. For most of them, just the element symbol remains since SMILES strings and substructure search makes no sense for compact packed structures. Only for molecularly defined substances (for example cyclosulphur moieties) a proper SMILES string has been defined. This does not add too much funcionality to substructure search but flags a large number of structures as "SMILES done". Some of them were found to be not pure elements (carbides, boranes, hydrocarbons) but were added anyway. CIF files and SQL entries have been fixed for these as well as for other with obviously wrong formulas.	9011116.cif
1210	2010-06-10	cif/9/ Updating 13213 AMCSD CIFs, taking new data from the AMCSD database and adding the assigned AMCSD numbers.	9011116.cif
1071	2010-04-10	cif/9/ Updating COD entries from AMCSD, processed in the AMCSD-resynchronisation-2009.06.24/ directory. Entries are updated if they could be unambiguously mapped to a unique COD number by automatic search scripts in AMCSD-resynchronisation-2009.06.24/.	9011116.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	9011116.cif
903	2009-11-23	cif/ Setting svn:keywords property on those CIFs that did not have them.	9011116.cif
893	2009-11-20	cif/ Generating _diffrn_ambient_temperature and _diffrn_ambient_pressure tags from the CIF file comments like "T = 100K" (using the 975 revision of cif_create_AMCSD_pressure_temp_tags). Mostly, series 9 CIFs (obtained AMCSD) have such comments. Only files that did not had these tags originally were changed. The tags were generated using the following command: ( \ set -x; \ find $(/bin/ls -rd ?) -name \*.cif \ \| xargs -n1 -iX \ bash -c 'awk "/^#/,/^data_/{print}/^data_/{exit}" X \ \| grep -v "^data_" > tmp-$$; \ cif_create_AMCSD_pressure_temp_tags X >> tmp-$$; \ if (grep -q _diffrn_ambient_temperature tmp-$$ >& /dev/null && \ ! grep -q _diffrn_ambient_temperature X >& /dev/null) \|\| \ (grep -q _diffrn_ambient_pressure tmp-$$ >& /dev/null && \ ! grep -q _diffrn_ambient_pressure X >& /dev/null); \ then \ mv -v tmp-$$ X; \ fi; \ rm -f tmp-$$' \ ) >& make-temp-pressure-tags.log After this, the modified files were checked using 'vcif': svn st \| grep ^M \| awk '{print $NF}' \| xargs -n1 vcif -l 2048 It was checked that for the other tags, only tag order and value formatting has changed in the modifed files, if at all: ( \ set -x; \ svn st ? \ \| awk '/^M/{print $NF}' \ \| sort \ \| xargs -n1 -iX \ bash -c 'echo -e "\n"=== X ===; \ diff -b \ <(svn cat X \| sort) \ <(sort X)' \ ) 2>&1 \| tee diff-sorted.log tdbgrep === diff-sorted.log \ \| grep -v ^=== \ \| grep -v '^> _diffrn_' \ \| grep . \ \| grep -vE '^[0-9]+a[0-9]+' \ \| less and the changed files were validated against the cif_core.dic (thus checking, among others checks, that the values of the inserted tags have correct types): ( \ set -x; \ svn st ? \ \| awk '/^M/{print $NF}' \ \| sort \ \| xargs -n1 -iX \ bash -c 'echo === X ===; \ cif_validate \ --dic ~/struct/CIF-dictionaries/cif_core.dic \ X \ --check-all \ --do-not-check-tag-exists-local' \ ) >& validate-pressure-temperature.log	9011116.cif
649	2009-04-18	Depositing new CIFs from AMCSD-resynchronisation-2009.03.27/.	9011116.cif