Crystallography Open Database

Information card for entry 5000085

Preview

Coordinates	5000085.cif
External links	AMCSD

Structure parameters

Chemical name	Calcium carbonate
Mineral name	Aragonite
Formula	C Ca O3
Calculated formula	C Ca O3
Title of publication	Crystal structures of aragonite, strontianite, and witherite
Authors of publication	de Villiers, J. P. R.
Journal of publication	American Mineralogist
Year of publication	1971
Journal volume	56
Pages of publication	758 - 767
a	4.9614 ± 0.0003 Å
b	7.9671 ± 0.0004 Å
c	5.7404 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	226.9 Å³
Number of distinct elements	3
Space group number	62
Hermann-Mauguin space group symbol	P m c n
Hall space group symbol	-P 2n 2a
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
282023 (current)	2023-03-23	cif/5/00/00/ (saulius@tasmanijos-velnias) Adding data from the new AMCSD collection to 5000085.	5000085.cif
208879	2018-07-06	cif/ Marking entries 9000226, 9000227, 9000228 as being the duplicates of entries 5000085, 5000093,1000033. Marking all of these entries as being related to AMCSD entries 0000233, 0000234, 0000235.	5000085.cif
175070	2016-01-26	cif/5/00/ (antanas@echidna.ibt.lt) Updating bibligoraphy for entry 5000085.	5000085.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	5000085.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)	5000085.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	5000085.cif
1063	2010-03-31	cif/ Fixing all author names that had '=' instead of ' ' (space sign): grep '^[0-9]' author-names-with-=.lst\| awk '{print "../"substr($1,0,1)"/"$1".cif"}'\| xargs -i sh -xc " perl -i -pe 's/=/ /g if /_publ_author_name/.../^_/' {}" and restoring journal names manualy afterwards.	5000085.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.	5000085.cif
720	2009-05-13	cod/cif/: Adding loop_ token in front of the _publ_author_name tag in all COD entries where _publ_author_name was not in a loop (this tag is loop-mandatory).	5000085.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/'	5000085.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	5000085.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.	5000085.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)	5000085.cif