Information card for entry 4348810

Structure parameters

• Formula: C27 H32 Lu N10 Ni O10 W
• Calculated formula: C27 H20 Lu N10 Ni O10 W
• SMILES: C[O]1c2cccc3c2[O]2[Lu]41([O]5[Ni]12([N](=C3)CCC[N]1=Cc1cccc(c15)[O]4C)([N]#C[W](C#N)(C#N)(C#N)(C#N)(C#N)(C#N)C#N)[OH2])([OH2])([OH2])([OH2])[OH2].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: 8.9298 ± 0.0004 Å
• b: 13.9422 ± 0.0007 Å
• c: 30.8112 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3836 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0984
• Residual factor for significantly intense reflections: 0.084
• Weighted residual factors for significantly intense reflections: 0.2182
• Weighted residual factors for all reflections included in the refinement: 0.2316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No