Crystallography Open Database

Information card for entry 7010758

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Coordinates	7010758.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H18 O12 Ru4 S Si2
Calculated formula	C22 H18 O12 Ru4 S Si2
SMILES	[Ru]12([Ru]3(S41[Ru]1([Ru]54([C]([Si](C)(C)C)#[C]15)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])([C]2#[C]3[Si](C)(C)C)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Syntheses of new ruthenium clusters containing sulfur, ynyl and diynyl ligands. Crystal structures of [Ru3(CO)9(µ-η2-SCCSiMe3)(µ3-η2-CCSiMe3)], [Ru4(CO)12(µ4-S)(µ-η2-CCSiMe3)2] and [Ru4(CO)9(µ-CO)2(µ4-S)(µ4-η2-C(SiMe3)C(CCSiMe3)]
Authors of publication	Alcalde, M. I.; Carty, A. J.; Chi, Y.; Delgado, E.; Donnadieu, B.; Hernández, E.; Dallmann, K.; Sánchez-Nieves, J.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2001
Journal issue	17
Pages of publication	2502
a	9.8445 ± 0.0009 Å
b	12.8209 ± 0.0012 Å
c	27.638 ± 0.003 Å
α	99.767 ± 0.012°
β	95.019 ± 0.011°
γ	97.193 ± 0.011°
Cell volume	3389.6 ± 0.6 Å³
Cell temperature	180 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0464
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.0968
Weighted residual factors for all reflections included in the refinement	0.1021
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
179811 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/07.	7010758.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7010758.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7010758.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7010758.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7010758.cif