Crystallography Open Database

Information card for entry 2104735

Preview

Coordinates	2104735.cif
Original IUCr paper	HTML

Structure parameters

Common name	Pyrrhotite 5C
Chemical name	nona iron deca sulphide
Mineral name	Pyrrhotite 5C
Formula	Fe9 S10
Calculated formula	Fe9 S10
SMILES	[Fe+3].[Fe+3].[Fe+2].[Fe+2].[Fe+2].[Fe+2].[Fe+2].[Fe+2].[Fe+2].[S-2].[S-2].[S-2].[S-2].[S-2].[S-2].[S-2].[S-2].[S-2].[S-2]
Title of publication	Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)
Authors of publication	Elliot, Alexander Dean
Journal of publication	Acta Crystallographica Section B
Year of publication	2010
Journal volume	66
Journal issue	3
Pages of publication	271 - 279
a	6.89268 ± 0.00016 Å
b	28.67214 ± 0.00034 Å
c	6.8852 ± 0.00008 Å
α	90°
β	119.956 ± 0.0021°
γ	90°
Cell volume	1178.93 ± 0.04 Å³
Cell temperature	299 K
Ambient diffraction temperature	299 K
Number of distinct elements	2
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor R(I) for significantly intense reflections	0.01982
Goodness-of-fit parameter for all reflections	2.891
Method of determination	powder diffraction
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.825218 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176768 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2104735.cif
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2104735.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)	2104735.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2104735.cif
1284	2010-08-08	cif/2/ Adding the processed IUCr 2010 June and July CIFs.	2104735.cif