Crystallography Open Database

Information card for entry 7008468

Preview

Coordinates	7008468.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H55 B Cl N6 O3 Rh Ru S2
Calculated formula	C41 H55 B Cl N6 O3 Rh Ru S2
SMILES	[Rh]123(Cl)([S]([Ru]45678([S]1c1ccccc1)(OO4)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C)c1ccccc1)[n]1n(c(cc1C)C)[BH](n1[n]2c(cc1C)C)n1[n]3c(cc1C)C.O1CCCC1
Title of publication	Preparation of chalcogenolato-bridged dinuclear TpRh-CpRu complexes (Tp= hydrotris(3,5-dimethylpyrazol-1-yl)borate, Cp=eta(5)-pentamethylcyclopentadienyl) and binding of dioxygen to their Ru sites.
Authors of publication	Nagao, Shoken; Seino, Hidetake; Hidai, Masanobu; Mizobe, Yasushi
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2005
Journal issue	19
Pages of publication	3166 - 3172
a	11.2271 ± 0.0007 Å
b	19.3709 ± 0.0013 Å
c	20.1713 ± 0.0013 Å
α	90°
β	92.029 ± 0.003°
γ	90°
Cell volume	4384.1 ± 0.5 Å³
Cell temperature	293.1 K
Number of distinct elements	9
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.039
Weighted residual factors for all reflections included in the refinement	0.103
Goodness-of-fit parameter for all reflections included in the refinement	1.113
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7008468.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7008468.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7008468.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7008468.cif