Crystallography Open Database

Information card for entry 4111060

Preview

Coordinates	4111060.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#N)C(F)(F)F)SC(=C(S2)C(F)(F)F)C#N.[Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[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	7.8764 ± 0.0011 Å
b	11.5708 ± 0.0016 Å
c	12.946 ± 0.0016 Å
α	74.955 ± 0.015°
β	83.431 ± 0.016°
γ	76.137 ± 0.016°
Cell volume	1104.5 ± 0.3 Å³
Cell temperature	230 ± 2 K
Ambient diffraction temperature	230 ± 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	0.1127
Residual factor for significantly intense reflections	0.0512
Weighted residual factors for significantly intense reflections	0.1333
Weighted residual factors for all reflections included in the refinement	0.1592
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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.	4111060.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111060.cif
60584	2012-06-15	cif/ Adding structures of 4111060 via cif-deposit CGI script.	4111060.cif