Crystallography Open Database

Information card for entry 4329601

Preview

Coordinates	4329601.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[(rac)-2][Ni(dmit)2]3, (CH3CN)
Formula	C29 H25 N2 Ni3 S30
Calculated formula	C29 H25 N2 Ni3 S30
SMILES	C12=C(SC(=S)S2)S[Ni]2(S1)SC1=C(SC(=S)S1)S2.C12=C(SC(=S)S2)S[Ni]2(S1)SC1=C(SC(=S)S1)S2.C12=C(SC(=S)S2)S[Ni]2(S1)SC1=C(SC(=S)S1)S2.C(C(C)(C)C)(C)[N+](C)(C)C.C(#N)C
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	7.3491 ± 0.0006 Å
b	8.8399 ± 0.0007 Å
c	43.054 ± 0.003 Å
α	90°
β	91.682 ± 0.002°
γ	90°
Cell volume	2795.8 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0598
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1582
Weighted residual factors for all reflections included in the refinement	0.1638
Goodness-of-fit parameter for all reflections included in the refinement	1.088
Diffraction radiation probe	x-ray
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
179399 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/96.	4329601.cif
78658	2013-04-02	cif/ Adding structures of 4329601 via cif-deposit CGI script.	4329601.cif