Crystallography Open Database

Information card for entry 1556606

Preview

Coordinates	1556606.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H48 N32 Ni4 O S8
Calculated formula	C40 H48 N32 Ni4 O S8
SMILES	c1[n]2c3C(=[N]4N=C(S[Ni]5624[n]2c(C(C)=[N]5N=C(N)S6)c[n]4c(c2)C(C)=[N]2N=C(N)S[Ni]5642[n]2c(c[n]4c(c2)C(C)=[N]2N=C(N)S[Ni]7842[n]2c(c[n]4c(c2)C(C)=[N]2N=C(N)S[Ni]9%1042[n](c1C(C)=[N]9N=C(N)S%10)c3)C(C)=[N]7N=C(N)S8)C(C)=[N]5N=C(N)S6)N)C.O
Title of publication	[2 x 2] Molecular Grids of Ni(II) and Zn(II) with Redox-Active 1,4-Pyrazine-Bis(thiosemicarbazone) Ligands
Authors of publication	Arefyeva, N.; Sandleben, A.; Krest, A.; Baumann, U.; Schafer, M.; Kempf, M.; Klein, A.
Journal of publication	Inorganics
Year of publication	2018
Journal volume	6
Pages of publication	51
a	18.4946 ± 0.0009 Å
b	18.4946 ± 0.0009 Å
c	18.193 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	6222.9 ± 0.5 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	6
Space group number	104
Hermann-Mauguin space group symbol	P 4 n c
Hall space group symbol	P 4 -2n
Residual factor for all reflections	0.1778
Residual factor for significantly intense reflections	0.1231
Weighted residual factors for significantly intense reflections	0.3282
Weighted residual factors for all reflections included in the refinement	0.361
Goodness-of-fit parameter for all reflections included in the refinement	1.216
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
245244 (current)	2019-12-17	cif/ Adding structures of 1556606 via cif-deposit CGI script.	1556606.cif