Crystallography Open Database

Information card for entry 7109484

Preview

Coordinates	7109484.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H29 N3 Ni O2.5
Calculated formula	C23 H29 N3 Ni O2.5
SMILES	C12N(C=CN1CCC(C#N)[Ni]1=2OC(=CC(=[O]1)C)C)c1c(C)cc(cc1C)C.C1CCCO1
Title of publication	Facile displacement of eta^5^-cyclopentadienyl ligands from half-sandwich alkyl, NHC-nickel complexes: an original route to robust cis-C,C-nickel square planar complexes
Authors of publication	Mickael Henrion; Anna Magdalena Oertel; Vincent Ritleng; Michael J. Chetcuti
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	6424
a	18.4575 ± 0.0004 Å
b	18.4575 ± 0.0004 Å
c	13.1542 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	4481.36 ± 0.19 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	82
Hermann-Mauguin space group symbol	I -4
Hall space group symbol	I -4
Residual factor for all reflections	0.0307
Residual factor for significantly intense reflections	0.0259
Weighted residual factors for significantly intense reflections	0.0645
Weighted residual factors for all reflections included in the refinement	0.0677
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
212110 (current)	2018-11-22	cif/7 Fixing some Z values and formulae	7109484.cif
180198	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 7/10/94.	7109484.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.	7109484.cif
86361	2013-06-25	cif/ Adding structures of 7109484 via cif-deposit CGI script.	7109484.cif