Crystallography Open Database

Information card for entry 7707946

Preview

Coordinates	7707946.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H38 Cl5 N O P2 Ru S2
Calculated formula	C46 H38 Cl5 N O P2 Ru S2
SMILES	[Ru]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)(Cl)(Sc2sc3ccccc3[n]12)([P](c1ccccc1)(c1ccccc1)c1ccccc1)C#[O].ClCCl.ClCCl
Title of publication	Redox induced S-S bond cleavage of 2,2'-dithiobisbenzothiazole - leading to a [2Ru-2S] core analogous to [2Fe-2S] cluster.
Authors of publication	Dhara, Suman; Panda, Sanjib; Lahiri, Goutam Kumar
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	36
Pages of publication	12408 - 12412
a	11.6447 ± 0.0004 Å
b	16.6071 ± 0.0005 Å
c	11.6908 ± 0.0003 Å
α	90°
β	98.332 ± 0.003°
γ	90°
Cell volume	2236.96 ± 0.12 Å³
Cell temperature	152 ± 3 K
Ambient diffraction temperature	152 ± 3 K
Number of distinct elements	8
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0659
Residual factor for significantly intense reflections	0.0651
Weighted residual factors for significantly intense reflections	0.1796
Weighted residual factors for all reflections included in the refinement	0.1805
Goodness-of-fit parameter for all reflections included in the refinement	1.089
Diffraction radiation probe	x-ray
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
269721 (current)	2021-10-06	cif/ Updating files of 7707944, 7707945, 7707946 Original log message: Adding full bibliography for 7707944--7707946.cif.	7707946.cif
267906	2021-08-03	cif/ Adding structures of 7707944, 7707945, 7707946 via cif-deposit CGI script.	7707946.cif