Crystallography Open Database

Information card for entry 4111061

Preview

Coordinates	4111061.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Cp2Fe,Ni(tfadt)2
Formula	C18 H10 F6 Fe N2 Ni S4
Calculated formula	C18 H10 F6 Fe N2 Ni S4
SMILES	[Ni]12(SC(=C(S1)C(F)(F)F)C#N)SC(=C(S2)C#N)C(F)(F)F.[Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
Title of publication	Order-Disorder Transition Coupled with Magnetic Bistability in the Ferricinium Salt of a Radical Nickel Dithiolene Complex
Authors of publication	Olivier Jeannin; Rodolphe Clérac; Marc Fourmigué
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	14649 - 14656
a	12.237 ± 0.003 Å
b	12.877 ± 0.002 Å
c	14.957 ± 0.003 Å
α	77.67 ± 0.02°
β	70.47 ± 0.02°
γ	79.62 ± 0.02°
Cell volume	2154.8 ± 0.8 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1929
Residual factor for significantly intense reflections	0.0737
Weighted residual factors for significantly intense reflections	0.1816
Weighted residual factors for all reflections included in the refinement	0.2365
Goodness-of-fit parameter for all reflections included in the refinement	0.87
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
178881 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/10.	4111061.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111061.cif
60585	2012-06-15	cif/ Adding structures of 4111061 via cif-deposit CGI script.	4111061.cif