Crystallography Open Database

Information card for entry 7110083

Preview

Coordinates	7110083.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Al13 H75 O66 S3
Calculated formula	Al13 H75 O66 S3
SMILES	[Al]123[O]45[Al]678([OH][Al]9%104([OH][Al]45([OH]6)([OH][Al]56%11([O]%122[Al]2([OH]8)([OH][Al]8%13%14([O]%151[Al]([OH]9)([OH]7)([OH][Al]1%15([OH]%13)([OH][Al]79([O]%133[Al]([OH]4)([OH]%10)([OH][Al]%13([OH]6)([OH][Al]%12([OH]%14)([OH]2)([OH]%11)[OH2])([OH]9)[OH2])([OH]7)[OH2])([OH]1)[OH2])[OH2])([OH]8)[OH2])[OH2])([OH]5)[OH2])[OH2])[OH2])[OH2])[OH2].S(=O)(=O)([O-])[O-].S(=O)(=O)([O-])[O-].S(=O)(=O)([O-])[O-].O.O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	Controlled step-wise isomerization of the Keggin-type Al13 and determination of the gamma-Al13 structure
Authors of publication	Scott E. Smart; John Vaughn; Iraklis Pappas; Long Pan
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	11352
a	14.2981 ± 0.0007 Å
b	14.3361 ± 0.0005 Å
c	14.7145 ± 0.0009 Å
α	81.191 ± 0.004°
β	71.31 ± 0.005°
γ	68.434 ± 0.004°
Cell volume	2655 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0317
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0794
Weighted residual factors for all reflections included in the refinement	0.0803
Goodness-of-fit parameter for all reflections included in the refinement	1.005
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180214 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/00.	7110083.cif
106525	2014-03-15	cif/ (saulius@koala.ibt.lt) Adding DOIs to those Chem. Comm. structure descriptions that did not have it before and that could be matched unambiguously. Unambiguously means: a) journal name is "like 'Chem%Com%'" in SQl parlour b) first author's last name is the same in COD and in PubMed b) publication year and first page are the same in COD and in PubMed database. The commands to change these files where: awk '{print $1, $2}' outputs/join-dois.tab \ \| xargs -i sh -c ' CODID=$(echo {} \| awk "{print \$1}"); DOI=$(echo {} \| awk "{print \$2}"); CODFILE=$(echo $CODID \| codid2file); if ! grep -q _journal_paper_doi $CODFILE; then ( set -x; echo _journal_paper_doi $DOI >> $CODFILE ); else echo $CODID already has DOI; fi' Some files that did not had new-line at the end had to be fixed afterwards (in the ~/struct/cod/cif/7 directory, a COD working copy): svn st \ \| awk '{print $2}' \ \| xargs cifparse -q 2> /dev/null \ \| awk -F"'" '{print $2}' \ \| xargs perl -i -pe 's/_journal_paper_doi/\n_journal_paper_doi/' The working copy containing 'outputs/join-dois.tab' was: Path: /home/saulius/struct/xyz-extraction/dois/chem-comm-refetched-from-pubmed URL: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction/dois/chem-comm-refetched-from-pubmed Repository Root: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction Repository UUID: 9acf3947-1f02-0410-ae2a-984b57ad209b Revision: 2871 Node Kind: directory Schedule: normal Last Changed Author: saulius Last Changed Rev: 2871 Last Changed Date: 2014-03-15 11:18:46 +0200 (Sat, 15 Mar 2014) Three conflicts in files 10/81/7108128.cif, 10/81/7108130.cif and 10/99/7109903.cif were resolved manually.	7110083.cif
91016	2013-11-25	cif/ Adding structures of 7110083 via cif-deposit CGI script.	7110083.cif