Crystallography Open Database

Information card for entry 1556602

Preview

Coordinates	1556602.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H64 N32 S8 Zn4
Calculated formula	C80 H64 N32 S8 Zn4
SMILES	c1[n]2c3C(c4ccccc4)=[N]4[Zn]562([n]2cc7C(c8ccccc8)=[N]8N=C(N)S[Zn]9%108([n]7cc2C(c2ccccc2)=[N]5N=C(N)S6)[n]2cc5C(c6ccccc6)=[N]6N=C(N)S[Zn]786([n]5cc2C(c2ccccc2)=[N]9N=C(N)S%10)[n]2cc5C(c6ccccc6)=[N]6N=C(N)S[Zn]9%106([n]5cc2C(c2ccccc2)=[N]7N=C(N)S8)[n](c3)c1C(c1ccccc1)=[N]9N=C(N)S%10)SC(=N4)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	19.0949 ± 0.0011 Å
b	19.0949 ± 0.0011 Å
c	21.3112 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	7770.4 ± 0.8 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	0.2697
Residual factor for significantly intense reflections	0.1635
Weighted residual factors for significantly intense reflections	0.3885
Weighted residual factors for all reflections included in the refinement	0.443
Goodness-of-fit parameter for all reflections included in the refinement	1.189
Diffraction radiation probe	x-ray
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
245240 (current)	2019-12-17	cif/ Adding structures of 1556602 via cif-deposit CGI script.	1556602.cif