Crystallography Open Database

Information card for entry 7109351

Preview

Coordinates	7109351.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H64.5 Cl2 N5.5 O2 P4 Rh2
Calculated formula	C59 H63 Cl2 N5 O2 P4 Rh2
SMILES	[Rh]12([Rh]34(C#[N]c5c(cc(cc5C)C)C)([P](C[P@]1(CCC[P@]2(C[P]3(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)OO4)(Cl)Cl.N#CC.N#CC.N#CC.N#CC
Title of publication	Reversible dioxygen binding on asymmetric dinuclear rhodium centres
Authors of publication	Takayuki Nakajima; Miyuki Sakamoto; Sachi Kurai; Bunsho Kure; Tomoaki Tanase
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	5250
a	12.604 ± 0.006 Å
b	12.861 ± 0.005 Å
c	20.226 ± 0.009 Å
α	73.94 ± 0.007°
β	80.98 ± 0.006°
γ	74.474 ± 0.007°
Cell volume	3024 ± 2 Å³
Cell temperature	153 K
Ambient diffraction temperature	153 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 significantly intense reflections	0.0641
Weighted residual factors for all reflections included in the refinement	0.1934
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7109351.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.	7109351.cif
86261	2013-05-16	cif/ Adding structures of 7109349, 7109350, 7109351, 7109352 via cif-deposit CGI script.	7109351.cif