Crystallography Open Database

Information card for entry 1556605

Preview

Coordinates	1556605.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H80 N32 Ni4 S8
Calculated formula	C56 H80 N32 Ni4 S8
SMILES	C1(=N[N]2[Ni]345(S1)[n]1cc6C(C(C)C)=[N]7N=C(N)S[Ni]897([n]6cc1C=2C(C)C)[n]1cc2C(C(C)C)=[N]6N=C(N)S[Ni]7%106([n]6cc%11C(C(C)C)=[N]%12N=C(N)S[Ni]%13%14%12([n]%11cc6C(C(C)C)=[N]7N=C(N)S%10)[n]6cc(C(C(C)C)=[N]4N=C(N)S5)[n]3cc6C(C(C)C)=[N]%13N=C(N)S%14)[n]2cc1C(C(C)C)=[N]8N=C(N)S9)N
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	20.4341 ± 0.0015 Å
b	20.4341 ± 0.0015 Å
c	19.355 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	8081.7 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	97
Hermann-Mauguin space group symbol	I 4 2 2
Hall space group symbol	I 4 2
Residual factor for all reflections	0.161
Residual factor for significantly intense reflections	0.1086
Weighted residual factors for significantly intense reflections	0.3048
Weighted residual factors for all reflections included in the refinement	0.3618
Goodness-of-fit parameter for all reflections included in the refinement	1.224
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
245243 (current)	2019-12-17	cif/ Adding structures of 1556605 via cif-deposit CGI script.	1556605.cif