Crystallography Open Database

Information card for entry 4328506

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Coordinates	4328506.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	hexacarbonylbis(μ-benzenethiolato)(μ-pyridazine-κN1:κN2)dirhenium dichloromethane solvate
Formula	C23 H16 Cl2 N2 O6 Re2 S2
Calculated formula	C23 H16 Cl2 N2 O6 Re2 S2
SMILES	[Re]12(C#[O])(C#[O])(C#[O])[n]3cccc[n]3[Re](C#[O])(C#[O])(C#[O])([S]1c1ccccc1)[S]2c1ccccc1.C(Cl)Cl
Title of publication	Electrochemical, Computational, and Photophysical Characterization of New Luminescent Dirhenium-Pyridazine Complexes Containing Bridging OR or SR Anions
Authors of publication	Alessio Raimondi; Monica Panigati; Daniela Maggioni; Laura D'Alfonso; Pierluigi Mercandelli; Patrizia Mussini; Giuseppe D'Alfonso
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	2966 - 2975
a	18.041 ± 0.002 Å
b	14.442 ± 0.002 Å
c	20.886 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	5441.8 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0277
Residual factor for significantly intense reflections	0.0231
Weighted residual factors for significantly intense reflections	0.053
Weighted residual factors for all reflections included in the refinement	0.0545
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
179388 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/85.	4328506.cif
77484	2013-03-28	cif/ Adding structures of 4328506 via cif-deposit CGI script.	4328506.cif