Crystallography Open Database

Information card for entry 7102574

Preview

Coordinates	7102574.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H44 Co6 O14 P4
Calculated formula	C80 H44 Co6 O14 P4
SMILES	C1[P]([Co]23(C4(C#CC#CC#CC#CC#CC#CC#CC56[Co]78([P](C[P]([Co]57(C#[O])(C#[O])[Co]68(C#[O])(C#[O])C#[O])(c5ccccc5)c5ccccc5)(c5ccccc5)c5ccccc5)(C#[O])C#[O])[Co]2([P]1(c1ccccc1)c1ccccc1)(C#[O])(C#[O])[Co]34(C#[O])(C#[O])C#[O])(C#[O])C#[O])(c1ccccc1)c1ccccc1
Title of publication	A novel methodology for the synthesis of complexes containing long carbon chains linking metal centres: molecular structures of [Ru(dppe)Cp*]2(mu-C14) and [Co3(mu-dppm)(CO)7]2(mu3:mu3-C16).
Authors of publication	Antonova, Alla B; Bruce, Michael I; Ellis, Benjamin G; Gaudio, Maryka; Humphrey, Paul A; Jevric, Martyn; Melino, Giovanni; Nicholson, Brian K; Perkins, Gary J; Skelton, Brian W; Stapleton, Bronwin; White, Allan H; Zaitseva, Natasha N
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2004
Journal issue	8
Pages of publication	960 - 961
a	9.17 ± 0.001 Å
b	19.914 ± 0.003 Å
c	20.221 ± 0.003 Å
α	90°
β	97.901 ± 0.003°
γ	90°
Cell volume	3657.5 ± 0.9 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.095
Residual factor for significantly intense reflections	0.057
Weighted residual factors for all reflections	0.078
Weighted residual factors for all reflections included in the refinement	0.067
Goodness-of-fit parameter for all reflections	1.042
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7102574.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.	7102574.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7102574.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.	7102574.cif
903	2009-11-23	cif/ Setting svn:keywords property on those CIFs that did not have them.	7102574.cif
603	2009-03-27	Adding files from the Chem-Comm-2004/ deposition.	7102574.cif