Crystallography Open Database

Information card for entry 1010760

Preview

Coordinates	1010760.cif

Structure parameters

Chemical name	Iron sulfide (1/2)
Mineral name	Pyrite
Formula	Fe S2
SMILES	[Fe+2].[S-][S-]
Title of publication	Roentgenographic observations on ore minerals
Authors of publication	Peacock, M A; Berry, L G
Journal of publication	University of Toronto Studies, Geological Series
Year of publication	1940
Journal volume	44
Pages of publication	47 - 69
a	5.41 ± 0.005 Å
b	5.41 Å
c	5.41 Å
α	90°
β	90°
γ	90°
Cell volume	158.3 Å³
Number of distinct elements	2
Has coordinates	No
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
77586 (current)	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)	1010760.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1010760.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.	1010760.cif
904	2009-11-23	cif/ Adding a loop with _atom_site_label and _atom_site_fract_{x,y,z} tags, adn with "?" as their values, to all COD CIFs that lacked atomic coodrinates: find ? -name \*.cif \ \| xargs -n1 -iX \ bash -c 'if [ $(cif_filter X \| wc -l) -eq 0 ]; \ then \ echo -e "loop_\n_atom_site_label\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n? \ ? ? ?" >> X; \ ( set -x; vcif -l 2048 X ); \ fi' This "cosmetic" change makes it easier to process COD CIFs with scripts that pick only datablocks with atomic coordinates for processing (such as cif_fitler).	1010760.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/'	1010760.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	1010760.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.	1010760.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)	1010760.cif