Crystallography Open Database

Information card for entry 7109331

Preview

Coordinates	7109331.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Compound X
Formula	C55.5 H39 F10 N4 O2.5 Pb Pt2 S2
Calculated formula	C54 H36 F10 N4 O2 Pb Pt2 S2
SMILES	[Pb]([n]1ccccc1S[Pt]1([n]2cccc3ccc4cccc1c4c23)c1c(c(c(c(c1F)F)F)F)F)[n]1ccccc1S[Pt]1([n]2cccc3ccc4cccc1c4c23)c1c(c(c(c(c1F)F)F)F)F.O=C(C)C.O=C(C)C
Title of publication	Solvent-induced lone pair activity tuning and vapoluminescence in a Pt2Pb cluster
Authors of publication	Jesus R. Berenguer; Elena Lalinde; Antonio Martin; M. Teresa Moreno; Santiago Ruiz; Sergio Sanchez; Hamid R. Shahsavari
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	5067
a	10.7618 ± 0.0003 Å
b	13.8101 ± 0.0005 Å
c	19.2886 ± 0.0007 Å
α	106.702 ± 0.001°
β	95.471 ± 0.002°
γ	98.767 ± 0.002°
Cell volume	2684.2 ± 0.16 Å³
Cell temperature	193 ± 1 K
Ambient diffraction temperature	193 ± 1 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0358
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for significantly intense reflections	0.0735
Weighted residual factors for all reflections included in the refinement	0.0757
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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.	7109331.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.	7109331.cif
86251	2013-05-16	cif/ Adding structures of 7109330, 7109331 via cif-deposit CGI script.	7109331.cif