Crystallography Open Database

Information card for entry 1549192

Preview

Coordinates	1549192.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	PPh4+, [Ni(MeS-tzdt)2]-
Formula	C32 H26 N2 Ni P S8
Calculated formula	C32 H26 N2 Ni P S8
SMILES	[Ni]12(Sc3sc(SC)nc3S1)Sc1nc(sc1S2)SC.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
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	16.777 ± 0.003 Å
b	7.5023 ± 0.0012 Å
c	27.66 ± 0.004 Å
α	90°
β	105.497 ± 0.008°
γ	90°
Cell volume	3354.9 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0614
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0828
Weighted residual factors for all reflections included in the refinement	0.0925
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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.	1549192.cif
207229	2018-04-05	cif/ Adding structures of 1549190, 1549191, 1549192, 1549193, 1549194, 1549195 via cif-deposit CGI script.	1549192.cif