Crystallography Open Database

Information card for entry 4001435

Preview

Coordinates	4001435.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Cp2Co, Ni(tfadt)2
Formula	C18 H10 Co F6 N2 Ni S4
Calculated formula	C18 H10 Co F6 N2 Ni S4
SMILES	[cH]12[cH]3[Co]4567892([cH]1[cH]5[cH]34)[cH]1[cH]8[cH]7[cH]6[cH]91.N#CC1=C(S[Ni]2(S1)SC(=C(S2)C(F)(F)F)C#N)C(F)(F)F
Title of publication	Phase Competition and Weak Hydrogen Bonding in the Giant Hysteresis of an S = 1/2 Nickel Dithiolene Complex: Combined Structural and Magnetic Studies
Authors of publication	Jeannin, Olivier; Clérac, Rodolphe; Fourmigué, Marc
Journal of publication	Chemistry of Materials
Year of publication	2007
Journal volume	19
Journal issue	24
Pages of publication	5946
a	12.2269 ± 0.0016 Å
b	12.7554 ± 0.0015 Å
c	14.8842 ± 0.0018 Å
α	78.428 ± 0.014°
β	70.997 ± 0.014°
γ	79.285 ± 0.014°
Cell volume	2131.9 ± 0.5 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 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	0.0824
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.1029
Weighted residual factors for all reflections included in the refinement	0.1402
Goodness-of-fit parameter for all reflections included in the refinement	0.997
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4001435.cif
120073	2014-07-11	Adding DOIs to range 4/00 structures.	4001435.cif
45255	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 4001435 via cif-deposit CGI script.	4001435.cif