Crystallography Open Database

Information card for entry 7106952

Preview

Coordinates	7106952.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H31 Cl O Ru
Calculated formula	C28 H31 Cl O Ru
SMILES	[Ru]1234567(Cl)([c]8([c]1([c]2([c]3([c]48C)C)C)C)C)[CH](=[C]15[C]6(=[CH]7c2ccccc2)COC1)c1ccccc1
Title of publication	Ruthenium-catalyzed cyclization/transfer hydrogenation of 1,6-diynes: Unprecedented mode of alcohol activation via metallacyclopentatriene
Authors of publication	Ken Yamashita; Yuki Nagashima; Yoshihiko Yamamoto; Hisao Nishiyama
Journal of publication	Chem.Commun.
Year of publication	2011
Journal volume	47
Pages of publication	11552
a	7.2976 ± 0.0005 Å
b	14.8834 ± 0.0011 Å
c	23.5529 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	2558.2 ± 0.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.066
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.1305
Weighted residual factors for all reflections included in the refinement	0.1339
Goodness-of-fit parameter for all reflections included in the refinement	1.128
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoK_a
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180173 (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 7/10/69.	7106952.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.	7106952.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7106952.cif
28180	2011-10-14	../uploads/cif-deposit/cod/cif Adding structures of 7106952 via cif-deposit CGI script.	7106952.cif