Information card for entry 1556605

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 ų
• 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 Fobs: No