Information card for entry 1556603

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 ų
• 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 Fobs: No