Crystallography Open Database

Information card for entry 2104743

Preview

Coordinates	2104743.cif
Original IUCr paper	HTML

Structure parameters

Mineral name	Cassiterite
Formula	O2 Sn
Calculated formula	O2 Sn
SMILES	[Sn+4].[O-2].[O-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	4.7357 ± 0.00016 Å
b	4.7357 ± 0.00016 Å
c	3.18732 ± 0.00022 Å
α	90°
β	90°
γ	90°
Cell volume	71.482 ± 0.006 Å³
Number of distinct elements	2
Space group number	136
Hermann-Mauguin space group symbol	P 42/m n m
Hall space group symbol	-P 4n 2n
Residual factor R(I) for significantly intense reflections	0.02054
Method of determination	powder diffraction
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
191079 (current)	2017-01-29	cif/2/10/47/ (antanas@kurmis) Moving _atom_site_aniso_U_* data items from the _atom_site loop to the _atom_site_aniso loop and adding the _atom_site_aniso_label data item in entries 2104736, 2104737, 2104742, 2104743, 2104744, 2104745, 2104746, 2104747, 2104748, 2104753, 2104754, 2104755, 2104756, 2104757.	2104743.cif
176768	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.	2104743.cif
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2104743.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)	2104743.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2104743.cif
1284	2010-08-08	cif/2/ Adding the processed IUCr 2010 June and July CIFs.	2104743.cif