Crystallography Open Database

Information card for entry 4505748

Preview

Coordinates	4505748.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(HNMe3)2, Ni(mnt)2
Chemical name	Bis(trimethylammonium), bis(dicyanoethylene-1,2-dithiolato)nickelate
Formula	C14 H20 N6 Ni S4
Calculated formula	C14 H20 N6 Ni S4
SMILES	C1(=C(C#N)S[Ni]2(S1)SC(=C(C#N)S2)C#N)C#N.C[NH+](C)C.C[NH+](C)C
Title of publication	Bifurcated Hydrogen Bonds as a Key Feature in the Solid State Organization of Paramagnetic Dithiolene Complexes
Authors of publication	Fourmigué, Marc; Mézière, Cécile; Dolou, Sébastien
Journal of publication	Crystal Growth & Design
Year of publication	2003
Journal volume	3
Journal issue	5
Pages of publication	805
a	7.4343 ± 0.0013 Å
b	8.6973 ± 0.0015 Å
c	9.772 ± 0.002 Å
α	64.74 ± 0.02°
β	70.307 ± 0.016°
γ	89.487 ± 0.015°
Cell volume	531.2 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.107
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.0881
Weighted residual factors for all reflections included in the refinement	0.1027
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
179593 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/57.	4505748.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4505748.cif
53734	2012-04-20	cif/ Adding structures of 4505748, 4505749, 4505750, 4505751, 4505752 via cif-deposit CGI script.	4505748.cif