Crystallography Open Database

Information card for entry 7060459

Preview

Coordinates	7060459.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H22 N3 Ni S7
Calculated formula	C16 H22 N3 Ni S7
SMILES	[Ni]12(SC3SC(=S)SC=3S1)SC(=C(S2)C#N)C#N.[N+](CC)(CCC)(CC)CC
Title of publication	Magnetism, dielectrics and ion conduction in two polymorphs of a heteroleptic bis(dithiolato)nickelate molecular solid
Authors of publication	Chen, Xuan-Rong; Luo, Min; Zhang, Zhen-Min; Xu, Xiao-Yi; Jiang, Yi; Liu, Hang
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	13
Pages of publication	5971 - 5980
a	8.1031 ± 0.001 Å
b	11.6725 ± 0.0016 Å
c	12.8496 ± 0.0016 Å
α	99.194 ± 0.004°
β	94.784 ± 0.004°
γ	97.26 ± 0.004°
Cell volume	1183.4 ± 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	0.0956
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.0852
Weighted residual factors for all reflections included in the refinement	0.1
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
264921 (current)	2021-05-05	cif/ Updating files of 7060459, 7060460 Original log message: Adding full bibliography for 7060459--7060460.cif.	7060459.cif
263103	2021-03-18	cif/ Adding structures of 7060459, 7060460 via cif-deposit CGI script.	7060459.cif