Crystallography Open Database

Information card for entry 7107316

Preview

Coordinates	7107316.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H44 F12 N8 O P2 Ru
Calculated formula	C44 H44 F12 N8 O P2 Ru
SMILES	c12ccc3c(Cc4ccccc4N3)[n]2[Ru]23([n]4c1c(ccc4)C)([n]1c(cccc1)c1cccc[n]21)[n]1c(cccc1)c1cccc[n]31.CC#N.CCOCC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Drastic difference in the photo-driven hydrogenation reactions of ruthenium complexes containing NAD model ligands
Authors of publication	Hideki Ohtsu; Koji Tanaka
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	1796
a	12.0594 ± 0.0011 Å
b	12.6422 ± 0.001 Å
c	16.2069 ± 0.0016 Å
α	79.539 ± 0.003°
β	89.898 ± 0.004°
γ	69.469 ± 0.002°
Cell volume	2270.3 ± 0.4 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.04
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0948
Weighted residual factors for all reflections included in the refinement	0.0972
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180177 (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 7/10/73.	7107316.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.	7107316.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7107316.cif
32058	2012-01-26	../uploads/cif-deposit/cod/cif Adding structures of 7107315, 7107316 via cif-deposit CGI script.	7107316.cif