Crystallography Open Database

Information card for entry 9012003

9012002 << 9012003 >> 9012004

Preview

Coordinates	9012003.cif
Original paper (by DOI)	HTML
External links	AMCSD; ChemSpider

Structure parameters

Mineral name	Aluminium
Formula	Al
Calculated formula	Al
SMILES	[Al]
Title of publication	The precision determination of lattice constants by the powder and rotation crystal methods and applications Locality: synthetic Sample: at T = 25 C
Authors of publication	Straumanis, M. E.
Journal of publication	Journal of Applied Physics
Year of publication	1949
Journal volume	20
Pages of publication	726 - 734
a	4.04961 Å
b	4.04961 Å
c	4.04961 Å
α	90°
β	90°
γ	90°
Cell volume	66.411 Å³
Ambient diffraction temperature	298.15 K
Number of distinct elements	1
Space group number	225
Hermann-Mauguin space group symbol	F m -3 m
Hall space group symbol	-F 4 2 3
Duplicate of	9012002
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
287519 (current)	2023-11-10	cod/ (saulius@tasmanijos-velnias) Marking up COD duplicates based on automatic matching in: Path: outputs/cod-new-duplicates-expanded.tsv Name: cod-new-duplicates-expanded.tsv Working Copy Root Path: /home/saulius/struct/COD-crude-data URL: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Relative URL: ^/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Repository Root: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data Repository UUID: f03e6fd5-de02-4a89-aa47-d94ad8425ebd Revision: 7431 Node Kind: file Schedule: normal Last Changed Author: saulius Last Changed Rev: 7431 Last Changed Date: 2023-11-10 16:55:42 +0200 (Fri, 10 Nov 2023) Text Last Updated: 2023-11-10 16:31:20 +0200 (Fri, 10 Nov 2023) Checksum: 0c965281867bf38581b3e32df20963a23950bd46	9012003.cif
264409	2021-04-22	cif/9/01/20/ Added the _cell_formula_units_Z data item in entries 9012001-9012006.	9012003.cif
212581	2018-12-14	cif/ (antanas@echidna) Marking entries 9012001-9012006 as being related to AMCSD entries 0012871-0012876.	9012003.cif
212502	2018-12-10	cif/9/01/ (saulius@koala.ibt.lt) Converting kX unit cell constants to A values. Also, fixing some cell constant values and space groups after consulting the original paper and other similar COD entries.	9012003.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.	9012003.cif
176725	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 9.	9012003.cif
120115	2014-07-12	Adding DOIs to range 9 structures.	9012003.cif
85285	2013-05-05	cod/ (saulius@koala.ibt.lt) Removing outdated _amcsd_database_code data items from all series 9 CIFs.	9012003.cif
35913	2012-02-28	cif/9/ Reorganising range 9 into a prefix-directory tree. Range 9 is the last range to be reorganised.	9012003.cif
1210	2010-06-10	cif/9/ Updating 13213 AMCSD CIFs, taking new data from the AMCSD database and adding the assigned AMCSD numbers.	9012003.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.	9012003.cif
903	2009-11-23	cif/ Setting svn:keywords property on those CIFs that did not have them.	9012003.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	9012003.cif
649	2009-04-18	Depositing new CIFs from AMCSD-resynchronisation-2009.03.27/.	9012003.cif