Information card for entry 1556606

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 ų
• 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 Fobs: No