Crystallography Open Database

Information card for entry 5000222

Preview

Coordinates	5000222.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Calcium fluoride
Mineral name	Fluorite
Formula	Ca F2
Calculated formula	Ca F2
SMILES	[Ca+2].[F-].[F-]
Authors of publication	Batchelder, D N; Simmons, R O
Journal of publication	Journal of Chemical Physics
Year of publication	1964
Journal volume	41
Pages of publication	2324 - 2329
a	5.4625 Å
b	5.4625 Å
c	5.4625 Å
α	90°
β	90°
γ	90°
Cell volume	163 Å³
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
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
130149 (current)	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	5000222.cif
120070	2014-07-11	cif/ (saulius@koala.ibt.lt) Adding DOIs for structures in ranges 5, 6 and 8.	5000222.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)	5000222.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	5000222.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.	5000222.cif
359	2008-04-19	Adding _chemical_formula_sum and marking one duplicates in COD CIF entries that cold be potential duplicates of Acta Cryst. B 2002 issue 03 deposition.	5000222.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/'	5000222.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	5000222.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.	5000222.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)	5000222.cif