Crystallography Open Database

Information card for entry 7109570

Preview

Coordinates	7109570.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H23 Cl Ir N O2
Calculated formula	C22 H23 Cl Ir N O2
SMILES	[Ir]12345(c6c(c7[n]1cccc7)cc1OCOc1c6)(Cl)[c]1([c]2(C)[c]5([c]4([c]31C)C)C)C
Title of publication	Robust cyclometallated Ir(III) catalysts for the homogeneous hydrogenation of N-heterocycles under mild conditions
Authors of publication	Jianjun Wu; Jonathan H. Barnard; Yi Zhang; Dinesh Talwar; Craig M. Robertson; Jianliang Xiao
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	7052
a	7.4378 ± 0.0008 Å
b	14.0123 ± 0.0016 Å
c	18.702 ± 0.002 Å
α	90°
β	97.756 ± 0.003°
γ	90°
Cell volume	1931.3 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	569.3 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0198
Residual factor for significantly intense reflections	0.0167
Weighted residual factors for significantly intense reflections	0.0379
Weighted residual factors for all reflections included in the refinement	0.0394
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
180199 (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 7/10/95.	7109570.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.	7109570.cif
86858	2013-07-12	cif/ Adding structures of 7109570, 7109571 via cif-deposit CGI script.	7109570.cif