Crystallography Open Database

Information card for entry 7105313

Preview

Coordinates	7105313.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Ce H62 Na8 O67 W10
Calculated formula	Ce Na8 O67 W10
SMILES	[O]1=[W]234(O[W]567(=[O][Ce]89%10%111([O]=[W]1%12(O2)(O[W]2(=[O]8)(O5)([O]361[W](O4)(O%12)(O2)(O7)=O)=O)=O)[O]=[W]123(O[W]45(=[O]%11)(O[W]67(=[O]%10)(O[W]8(=[O]9)(O1)([O]246[W](O3)(O8)(O7)(O5)=O)=O)=O)=O)=O)=O)=O.[Na+].[Na+].O.O.[Na+].O.O.[Na+].O.O.O.[Na+].O.O.O.O.O.O.O.O.O.O.[Na+].O.O.O.[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O
Title of publication	Luminescence in Ce(IV) polyoxometalate [Ce(W5O18)2]8-: a combined experimental and theoretical study.
Authors of publication	Roy, Lindsay E; Ortiz-Acosta, Denisse; Batista, Enrique R; Scott, Brian L; Blair, Michael W; May, Iain; Del Sesto, Rico E; Martin, Richard L
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	11
Pages of publication	1848 - 1850
a	18.041 ± 0.005 Å
b	18.497 ± 0.005 Å
c	18.324 ± 0.005 Å
α	90°
β	95.941 ± 0.003°
γ	90°
Cell volume	6082 ± 3 Å³
Cell temperature	120 ± 1 K
Ambient diffraction temperature	120 ± 1 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0574
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.0986
Weighted residual factors for all reflections included in the refinement	0.1079
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7105313.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.	7105313.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7105313.cif
1039	2010-03-16	cif/7/ Adding data for Chem-Comm-2010_09-11/ deposition.	7105313.cif