Crystallography Open Database

Information card for entry 1549190

Preview

Coordinates	1549190.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Ni(MeS-tzdt)2]
Formula	C8 H6 N2 Ni S8
Calculated formula	C8 H6 N2 Ni S8
SMILES	[Ni]12(Sc3sc(SC)nc3S1)Sc1nc(sc1S2)SC
Title of publication	Neutral, closed-shell nickel bis(2-alkylthio-thiazole-4,5-dithiolate) complexes as single component molecular conductors.
Authors of publication	Hachem, Hadi; Xu, Zijun; Bellec, Nathalie; Jeannin, Olivier; Auban-Senzier, Pascale; Guizouarn, Thierry; Fourmigué, Marc; Lorcy, Dominique
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	18
Pages of publication	6580 - 6589
a	5.0234 ± 0.0009 Å
b	21.36 ± 0.004 Å
c	7.1729 ± 0.0014 Å
α	90°
β	106.652 ± 0.005°
γ	90°
Cell volume	737.4 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1332
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.0933
Weighted residual factors for all reflections included in the refinement	0.1165
Goodness-of-fit parameter for all reflections included in the refinement	0.97
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
229872 (current)	2019-11-17	cif/ Updating files of 1549190, 1549191, 1549192, 1549193, 1549194, 1549195 Original log message: Adding full bibliography for 1549190--1549195.cif.	1549190.cif
207229	2018-04-05	cif/ Adding structures of 1549190, 1549191, 1549192, 1549193, 1549194, 1549195 via cif-deposit CGI script.	1549190.cif