Crystallography Open Database

Information card for entry 7103621

Preview

Coordinates	7103621.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Chemical name	bis-(1,5-cyclooctadiene)-di-μ-(ethoxy)diirydium (I)
Formula	C20 H34 Ir2 O2
Calculated formula	C20 H34 Ir2 O2
SMILES	[CH]12[Ir]345([CH](CC2)=[CH]4CC[CH]=13)[O](CC)[Ir]123([CH]4=[CH]1CC[CH]2=[CH]3CC4)[O]5CC
Title of publication	Alkoxy/siloxy group exchange in the system vinyltrialkoxysilane–iridium(I) siloxide complex
Authors of publication	Kownacki, Ireneusz; Marciniec, Bogdan; Kubicki, Maciej
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	1
Pages of publication	76 - 77
a	12.5233 ± 0.0009 Å
b	6.4252 ± 0.0004 Å
c	12.5949 ± 0.0009 Å
α	90°
β	93.558 ± 0.006°
γ	90°
Cell volume	1011.49 ± 0.12 Å³
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.058
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.1303
Weighted residual factors for all reflections included in the refinement	0.1319
Goodness-of-fit parameter for all reflections included in the refinement	1.132
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301853 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/10/ Each referenced PubChem compound corresponds to the full crystal structure.	7103621.cif
210516	2018-09-07	cif/7/ Updating bibliography in entries 7103621, 7113901. Marking entry 7113901 as a duplicate of entry 7103621.	7103621.cif
180139	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 7/10/36.	7103621.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.	7103621.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7103621.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.	7103621.cif
823	2009-09-25	cif/ Depositing information from the Chem-Comm-2003_01-17 and J-Org-Chem-2007_13-20 publications.	7103621.cif