Crystallography Open Database

Information card for entry 4348007

Preview

Coordinates	4348007.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H46 N4 Ni3 S30
Calculated formula	C44 H46 N4 Ni3 S30
SMILES	C1(=S)SC2=C(S[Ni]3(S2)SC2=C(S3)SC(=S)S2)S1.[n+]1(ccc(N)cc1)CCCCCCCC.[Ni]12(SC3=C(S1)SC(=S)S3)SC1=C(S2)SC(=S)S1.C1(=S)SC2=C(S[Ni]3(S2)SC2=C(S3)SC(=S)S2)S1.[n+]1(ccc(N)cc1)CCCCCCCC
Title of publication	Experimental and theoretical investigation of the magnetic and photoconductive nature of a novel two-dimensional, mixed-valence bis(2-thioxo-1,3-dithiole-4,5-dithiolato)nickelate molecular solid
Authors of publication	Yang, Hao; Liu, Jian-Lan; Zhou, Lan-Cheng; Ren, Xiao-Ming
Journal of publication	Inorg. Chem. Front.
Year of publication	2014
Journal volume	1
Journal issue	5
Pages of publication	426
a	11.6986 ± 0.0012 Å
b	12.1197 ± 0.0012 Å
c	14.0622 ± 0.0014 Å
α	109.91 ± 0.003°
β	105.249 ± 0.003°
γ	103.361 ± 0.003°
Cell volume	1691.9 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0827
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.076
Weighted residual factors for all reflections included in the refinement	0.0894
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
232637 (current)	2019-11-23	cif/ Adding structures of 4348007 via cif-deposit CGI script.	4348007.cif