Crystallography Open Database

Information card for entry 4329599

Preview

Coordinates	4329599.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[(S)-Napht(Me)HCNMe3]2[Ni(dmit)2]5,(CH3CN)4
Formula	C68 H52 N6 Ni5 S50
Calculated formula	C68 H52 N6 Ni5 S50
SMILES	[Ni]12(SC3SC(=S)SC=3S2)SC2SC(=S)SC=2S1.[Ni]12(SC3SC(=S)SC=3S1)SC1SC(=S)SC=1S2.[Ni]12(SC3SC(=S)SC=3S2)SC2SC(=S)SC=2S1.[Ni]12(SC3SC(=S)SC=3S2)SC2SC(=S)SC=2S1.[Ni]12(SC3SC(=S)SC=3S2)SC2SC(=S)SC=2S1.[N+]([C@H](c1cccc2ccccc12)C)(C)(C)C.[N+]([C@H](c1cccc2ccccc12)C)(C)(C)C.N#CC.N#CC.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	8.8577 ± 0.0008 Å
b	12.8475 ± 0.0012 Å
c	23.445 ± 0.002 Å
α	81.282 ± 0.004°
β	82.505 ± 0.004°
γ	78.952 ± 0.004°
Cell volume	2574.1 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0527
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0845
Weighted residual factors for all reflections included in the refinement	0.1184
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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.	4329599.cif
78656	2013-04-02	cif/ Adding structures of 4329599 via cif-deposit CGI script.	4329599.cif