Crystallography Open Database

Information card for entry 4329598

Preview

Coordinates	4329598.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[(S)-tBu(Me)HCNMe3][Ni(dmit)2]3,(CH3CN)2
Formula	C31 H28 N3 Ni3 S30
Calculated formula	C31 H28 N3 Ni3 S30
SMILES	[Ni]12(SC3SC(=S)SC=3S1)SC1SC(=S)SC=1S2.[Ni]12(SC3SC(=S)SC=3S1)SC1SC(=S)SC=1S2.[Ni]12(SC3SC(=S)SC=3S1)SC1SC(=S)SC=1S2.[N+](C)(C)(C)[C@@H](C)C(C)(C)C.N#CC.N#CC
Title of publication	Chiral Conducting Salts of Nickel Dithiolene Complexes
Authors of publication	Julien Lieffrig; Olivier Jeannin; Pascale Auban-Senzier; Marc Fourmigué
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	7144 - 7152
a	11.2264 ± 0.0009 Å
b	11.5591 ± 0.0009 Å
c	43.063 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	5588.2 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0408
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for significantly intense reflections	0.0738
Weighted residual factors for all reflections included in the refinement	0.0927
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4329598.cif
78655	2013-04-02	cif/ Adding structures of 4329598 via cif-deposit CGI script.	4329598.cif