Information card for entry 4348809

Structure parameters

• Formula: C27 H32 N10 Ni O10 W Y
• Calculated formula: C27 H20 N10 Ni O10 W Y
• SMILES: C[O]1c2cccc3c2[O]2[Ni]45([OH2])([N](=C3)CCC[N]4=Cc3cccc4c3[O]5[Y]12([O]4C)([OH2])([OH2])([OH2])[OH2])[N]#C[W](C#N)(C#N)(C#N)(C#N)(C#N)(C#N)C#N.O
• Title of publication: Synthesis, Crystal Structures, Magnetic Properties, and Theoretical Investigation of a New Series of Ni^II-Ln^III-W^V Heterotrimetallics: Understanding the SMM Behavior of Mixed Polynuclear Complexes.
• Authors of publication: Vieru, Veacheslav; Pasatoiu, Traian D.; Ungur, Liviu; Suturina, Elizaveta; Madalan, Augustin M.; Duhayon, Carine; Sutter, Jean-Pascal; Andruh, Marius; Chibotaru, Liviu F.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 23
• Pages of publication: 12158 - 12171
• a: 8.9506 ± 0.0005 Å
• b: 13.9237 ± 0.0006 Å
• c: 27.4023 ± 0.0015 Å
• α: 90°
• β: 93.252 ± 0.004°
• γ: 90°
• Cell volume: 3409.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.084
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No