Crystallography Open Database

Information card for entry 7102391

Preview

Coordinates	7102391.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H70 Cu2 N10 O10
Calculated formula	C48 H70 Cu2 N10 O10
SMILES	c12ccccc1C=[N]1CCC[N](C)(C)[Cu]31([N](=Cc1c(cccc1)O3)CCC[NH+](C)C)O2.c12ccccc1C=[N](CCCN(C)C)[Cu]1([N](=Cc3c(cccc3)O1)CCC[NH+](C)C)O2.N(=O)(=O)[O-].N(=O)(=O)[O-]
Title of publication	Novel ambient light induced trimerization of a simple copper(II) monomeric Schiff base complex.
Authors of publication	Saha, Manas K; Bernal, Ivan; Fronczek, Frank R
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2004
Journal issue	1
Pages of publication	84 - 85
a	10.587 ± 0.003 Å
b	25.273 ± 0.006 Å
c	39.355 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	10530 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1688
Residual factor for significantly intense reflections	0.0603
Weighted residual factors for significantly intense reflections	0.1369
Weighted residual factors for all reflections included in the refinement	0.1993
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation probe	x-ray
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
213973 (current)	2019-03-05	cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries.	7102391.cif
180125	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 7/10/23.	7102391.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.	7102391.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7102391.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	7102391.cif
903	2009-11-23	cif/ Setting svn:keywords property on those CIFs that did not have them.	7102391.cif
603	2009-03-27	Adding files from the Chem-Comm-2004/ deposition.	7102391.cif