Crystallography Open Database

Information card for entry 7011371

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Coordinates	7011371.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H22 O8 Ru3
Calculated formula	C39 H22 O8 Ru3
SMILES	[Ru]123([Ru]45([Ru]67891(C#[O])(C#[O])[C]34(C2=C(c1ccccc1)c1ccccc1)[C]6(=[CH]7[CH]8=[C]59c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Some reactions of allenylidene-ruthenium cluster carbonyls with alkynes
Authors of publication	Michael I. Bruce; Natasha N. Zaitseva; Brian W. Skelton; Allan H. White
Journal of publication	J. Chem. Soc., Dalton Trans.
Year of publication	2002
Journal issue	8
Pages of publication	1678 - 1686
a	17.99 ± 0.004 Å
b	17.483 ± 0.007 Å
c	13.184 ± 0.005 Å
α	107.88 ± 0.03°
β	103.46 ± 0.02°
γ	108.7 ± 0.02°
Cell volume	3477 ± 2 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.124
Residual factor for significantly intense reflections	0.042
Weighted residual factors for all reflections	0.056
Weighted residual factors for all reflections included in the refinement	0.038
Goodness-of-fit parameter for all reflections	1.199
Goodness-of-fit parameter for all reflections included in the refinement	1.241
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.	7011371.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7011371.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7011371.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7011371.cif