Crystallography Open Database

Information card for entry 9000491

Preview

Coordinates	9000491.cif
External links	AMCSD; ChemSpider

Structure parameters

Mineral name	Periclase
Formula	Mg O
Calculated formula	Mg O
SMILES	[Mg+2].[O-2]
Title of publication	Effects of temperature and pressure on the cell dimension and X-ray temperature factors of periclase T = 24 C, P = 1 atm, mounted on a silica capillary
Authors of publication	Hazen, R. M.
Journal of publication	American Mineralogist
Year of publication	1976
Journal volume	61
Pages of publication	266 - 271
a	4.211 Å
b	4.211 Å
c	4.211 Å
α	90°
β	90°
γ	90°
Cell volume	74.672 Å³
Ambient diffraction temperature	297.15 K
Ambient diffracton pressure	100 kPa
Number of distinct elements	2
Space group number	225
Hermann-Mauguin space group symbol	F m -3 m
Hall space group symbol	-F 4 2 3
Duplicate of	9000490
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
291269 (current)	2024-04-18	cif/9: Inserting Z values for entries in the 9 range	9000491.cif
287519	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	9000491.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.	9000491.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.	9000491.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.	9000491.cif
86002	2013-05-09	cif/ (saulius@koala.ibt.lt) Adding the new AMCSD database code assignment ot the 'ref-matching' CIFs.	9000491.cif
85285	2013-05-05	cod/ (saulius@koala.ibt.lt) Removing outdated _amcsd_database_code data items from all series 9 CIFs.	9000491.cif
77586	2013-03-28	cod/cif/ (saulius@koala.ibt.lt) Merging mineral data updates (_chemical_name_mineral, _chemical_name_common, structural formulae) sent to me by T.D. in his e-mail. The merge was done by the command: for i in split/*.cif do ( B=$(basename $i); C=$(echo $B\|awk '{print "/home/saulius/struct/cod/cif/"substr($0,1,1)"/"substr($0,2,2)"/"substr($0,4,2)"/"$0}'); ( set -x; cif_merge --over \ _chemical_name_mineral,_chemical_name_structure_type,_chemical_name_common,_chemical_name_systematic,_chemical_formula_structural,_chemical_formula_sum \ $C $i ) \ \| cif_filter --add-cif-header $C \ \| sponge $C ) done in the working copy of the following repository: URL: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction/contributions Repository Root: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction Repository UUID: 9acf3947-1f02-0410-ae2a-984b57ad209b Revision: 2625 Node Kind: directory Schedule: normal Last Changed Author: saulius Last Changed Rev: 2625 Last Changed Date: 2013-03-28 15:13:00 +0200 (Thu, 28 Mar 2013)	9000491.cif
35913	2012-02-28	cif/9/ Reorganising range 9 into a prefix-directory tree. Range 9 is the last range to be reorganised.	9000491.cif
1210	2010-06-10	cif/9/ Updating 13213 AMCSD CIFs, taking new data from the AMCSD database and adding the assigned AMCSD numbers.	9000491.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.	9000491.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	9000491.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	9000491.cif
255	2008-03-10	Redepositing all AMCSD (9series) COD CIF files. This redeposition regenerates AMCSD (9 series) files, 10011 entries total, from the original source CIF file cifdata.cif found on the CD received from Armel. Most importantly, the truncated formulas seem to be corrected. The files are not folded, i.e. they have lines longer than 80 characters (conforming CIF 1.1 specification, but not CIF 1.0 specification), and are otherwise syntactically correct. Some missing coordinates were fixed manually, restoring them from the AMCSD site, and non-ASCII symbols were fixed automatically during filtering. After the redeposition, the cifs-with-errors.lst was regenerated using the following command: find -name \*.cif \ \| xargs -n1 -iI sh -c 'vcif -l 2048 I \|\| echo I' \ \| grep -vE 'CIF\|ERR' \ \| sort > cifs-with-errors.lst &	9000491.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	9000491.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	9000491.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	9000491.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	9000491.cif