Crystallography Open Database

Information card for entry 1556603

Preview

Coordinates	1556603.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H64 N32 Ni4 O S8
Calculated formula	C48 H64 N32 Ni4 O S8
SMILES	c1[n]2[Ni]3456[n]7cc8C(CC)=[N]9N=C(N)S[Ni]%10%119([n]8cc7C(CC)=[N]4N=C(N)S6)[n]4cc6C(CC)=[N]7N=C(N)S[Ni]897([n]6cc4C(CC)=[N]%10N=C(N)S%11)[n]4cc6C(CC)=[N]7N=C(N)S[Ni]%10%117([n]6cc4C(CC)=[N]8N=C(N)S9)[n](cc2C(CC)=[N]3N=C(N)S5)c1C(CC)=[N]%10N=C(N)S%11.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	20.065 ± 0.002 Å
b	20.065 ± 0.002 Å
c	19.1367 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	7704.5 ± 1.3 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	6
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	0.3209
Residual factor for significantly intense reflections	0.1743
Weighted residual factors for significantly intense reflections	0.4296
Weighted residual factors for all reflections included in the refinement	0.4928
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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
245241 (current)	2019-12-17	cif/ Adding structures of 1556603 via cif-deposit CGI script.	1556603.cif