Crystallography Open Database

Information card for entry 7113602

Preview

Coordinates	7113602.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
Duplicate of	7103911
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.	7113602.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.	7113602.cif
115155	2014-06-02	cif/ Adding structures of 7113602, 7113603 via cif-deposit CGI script.	7113602.cif