Crystallography Open Database

Information card for entry 7109213

Preview

Coordinates	7109213.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C72 H66 Cu6 N12 S6
Calculated formula	C72 H66 Cu6 N12 S6
SMILES	c12[n](cc(c(c3ccc(cc3)C)n1)C)[Cu]134[S]5c6[n](c(c(cn6)C)c6ccc(cc6)C)[Cu]61[S]2[Cu]14[n]4c(ncc(c4c4ccc(cc4)C)C)[S]3[Cu]23[n]4c(ncc(c4c4ccc(cc4)C)C)[S]1[Cu]124[Cu]5([n]2c(ncc(c2c2ccc(cc2)C)C)[S]64)[S]3c2[n]1cc(c(c1ccc(cc1)C)n2)C
Title of publication	Cu30I16(mtpmt)12(mu10–S4)]: an unusual 30–membered copper(I) cluster derived from the C-S bond cleavage and its use in heterogeneous catalysis
Authors of publication	Hong-Xi Li; Wei Zhao; Hai-Yan Li; Zhong-Lin Xu; Wen-Xia Wang; Jian-Ping Lang
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	4259
a	27.694 ± 0.004 Å
b	13.392 ± 0.0018 Å
c	18.751 ± 0.003 Å
α	90°
β	90.182 ± 0.002°
γ	90°
Cell volume	6954.3 ± 1.8 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 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	0.0526
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0775
Weighted residual factors for all reflections included in the refinement	0.0843
Goodness-of-fit parameter for all reflections included in the refinement	0.996
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301853 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/10/ Each referenced PubChem compound corresponds to the full crystal structure.	7109213.cif
180196	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/92.	7109213.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.	7109213.cif
82127	2013-04-25	cif/ Adding structures of 7109210, 7109211, 7109212, 7109213 via cif-deposit CGI script.	7109213.cif