Crystallography Open Database

Information card for entry 7103911

Preview

Coordinates	7103911.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H42 Cl2 Fe2 O6 Ru2
Calculated formula	C43 H42 Cl2 Fe2 O6 Ru2
SMILES	[Ru]12345([Ru]678([Fe]9%10%11%12([C]6#[C]2[Fe]26%13%141(C#[O])(C3=O)[c]1([c]2([c]6([c]%13([c]%141C)C)C)C)C)(C#[O])(C7=O)[c]1([c]%12([c]%11([c]%10([c]91C)C)C)C)C)(C#[O])[C]4(=[C]58c1ccccc1)c1ccccc1)C#[O].ClCCl
Title of publication	μ4-Dicarbyne complex with a dimetallacyclobutatriene core: A new binding mode of C2 species
Authors of publication	Terada, Masako; Higashihara, Gou; Inagaki, Akiko; Akita, Munetaka
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	24
Pages of publication	2984 - 2985
a	10.7259 ± 0.0003 Å
b	19.3299 ± 0.0007 Å
c	20.3635 ± 0.0006 Å
α	90°
β	97.34 ± 0.002°
γ	90°
Cell volume	4187.4 ± 0.2 Å³
Cell temperature	213.2 K
Ambient diffraction temperature	213 ± 2 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 significantly intense reflections	0.0417
Weighted residual factors for all reflections included in the refinement	0.1307
Goodness-of-fit parameter for all reflections included in the refinement	0.968
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
210420 (current)	2018-09-04	cif/7/ Updating bibliography in entries 7103911-7103912, 7113602-7113603. Marking entries 7113602-7113603 as duplicates of entries 7103911-7103912.	7103911.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7103911.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.	7103911.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7103911.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	7103911.cif
823	2009-09-25	cif/ Depositing information from the Chem-Comm-2003_01-17 and J-Org-Chem-2007_13-20 publications.	7103911.cif