Crystallography Open Database

Information card for entry 7108733

Preview

Coordinates	7108733.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H51 Cl F6 N3 O3 P3 Ru
Calculated formula	C55 H51 Cl F6 N3 O3 P3 Ru
Title of publication	6,6'-Dihydroxy terpyridine: a proton-responsive bifunctional ligand and its application in catalytic transfer hydrogenation of ketones
Authors of publication	Cameron M. Moore; Nathaniel K. Szymczak
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	400
a	9.8116 ± 0.0002 Å
b	13.4845 ± 0.0003 Å
c	20.0259 ± 0.0014 Å
α	107.241 ± 0.007°
β	95.644 ± 0.007°
γ	94.671 ± 0.007°
Cell volume	2501.1 ± 0.2 Å³
Cell temperature	85 K
Ambient diffraction temperature	85 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0546
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for significantly intense reflections	0.1406
Weighted residual factors for all reflections included in the refinement	0.1434
Goodness-of-fit parameter for all reflections included in the refinement	1.152
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180191 (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 7/10/87.	7108733.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.	7108733.cif
69347	2012-12-12	cif/ Adding structures of 7108733 via cif-deposit CGI script.	7108733.cif