Crystallography Open Database

Information card for entry 7109139

Preview

Coordinates	7109139.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C112 H176 Cu2 N10 O18
Calculated formula	C100 H156 Cu2 N8 O16
SMILES	c12C(=O)c3ccccc3C(=O)c2c2ccc1N1[Cu]3(N(C(=O)C(=O)O3)c3c4c(c(cc3)N3C(=O)C(=O)O[Cu]53N2C(=O)C(=O)O5)C(=O)c2c(C4=O)cccc2)OC(=O)C1=O.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
Title of publication	Multielectron transfer in a dicopper(II) anthraquinophane
Authors of publication	Maria Castellano; Rafael Ruiz-Garcia; Joan Cano; Miguel Julve; Francesc Lloret; Yves Journaux; Giovanni De Munno; Donatella Armentano
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	3534
a	14.842 ± 0.001 Å
b	14.842 ± 0.001 Å
c	25.8161 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	5686.9 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	84
Hermann-Mauguin space group symbol	P 42/m
Hall space group symbol	-P 4c
Residual factor for all reflections	0.0604
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.1656
Weighted residual factors for all reflections included in the refinement	0.1696
Goodness-of-fit parameter for all reflections included in the refinement	1.229
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
180195 (current)	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 7/10/91.	7109139.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.	7109139.cif
79704	2013-04-05	cif/ Adding structures of 7109139 via cif-deposit CGI script.	7109139.cif