Crystallography Open Database

Information card for entry 7107605

Preview

Coordinates	7107605.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H56 B2 Cu8 N23 O4 S6 W2
Calculated formula	C52 H56 B2 Cu8 N23 O4 S6 W2
Title of publication	Activation and amplification of the third-order NLO and luminescent responses of a precursor cluster by a supramolecular approach
Authors of publication	Xi Chen; Hong-Xi Li; Zhi-Yuan Zhang; Wei Zhao; Jian-Ping Lang; Brendan F. Abrahams
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	4480
a	26.2 ± 0.005 Å
b	16.905 ± 0.003 Å
c	19.395 ± 0.004 Å
α	90°
β	117.36 ± 0.03°
γ	90°
Cell volume	7629 ± 3 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	8
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	0.0907
Residual factor for significantly intense reflections	0.0728
Weighted residual factors for significantly intense reflections	0.1928
Weighted residual factors for all reflections included in the refinement	0.2058
Goodness-of-fit parameter for all reflections included in the refinement	1.198
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.	7107605.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.	7107605.cif
52485	2012-04-12	../uploads/cif-deposit/cod/cif Adding structures of 7107605, 7107606 via cif-deposit CGI script.	7107605.cif