Crystallography Open Database

Information card for entry 9013993

Preview

Coordinates	9013993.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Fe3 H30 O12.236 S0.5
Calculated formula	Fe3 O12.236 S0.5
SMILES	[Fe+2].[Fe+2].[Fe+2].[Fe+2].[Fe+3].[Fe+3].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].S(=O)(=O)([O-])[O-].O.O.O.O.O.O.O.O
Title of publication	Structure of Fe(II-III) layered double hydroxysulphate green rust two from Rietveld analysis Locality: synthetic
Authors of publication	Simon, L.; Francois, M.; Refait, P.; Renaudin, G.; Lelaurain, M.; Genin, J. M. R.
Journal of publication	Solid State Sciences
Year of publication	2003
Journal volume	5
Pages of publication	327 - 334
a	5.5241 Å
b	5.5241 Å
c	11.0113 Å
α	90°
β	90°
γ	120°
Cell volume	291 Å³
Number of distinct elements	4
Space group number	162
Hermann-Mauguin space group symbol	P -3 1 m
Hall space group symbol	-P 3 2
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
200438 (current)	2017-09-11	cif Fixing (or adding) some Z values and formulae to more sensible values	9013993.cif
176465	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 9.	9013993.cif
120115	2014-07-12	Adding DOIs to range 9 structures.	9013993.cif
85285	2013-05-05	cod/ (saulius@koala.ibt.lt) Removing outdated _amcsd_database_code data items from all series 9 CIFs.	9013993.cif
77877	2013-03-29	cod/ (saulius@koala.ibt.lt) Removing mineral names from those crystal structures that do not actually describe minerals (e.g. synthetic entries; data source: file COD-minerals.xlsx from my 2012-08-24 15:47 e-mail).	9013993.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)	9013993.cif
35913	2012-02-28	cif/9/ Reorganising range 9 into a prefix-directory tree. Range 9 is the last range to be reorganised.	9013993.cif
1214	2010-06-10	cif/9/ Adding new CIFs from the AMCSD-resynchronisation-2010.04.24/ data processing.	9013993.cif