Information card for entry 7004462

Structure parameters

• Formula: C24 H61 Cl4 N8 Ni4 O12.5
• Calculated formula: C24 H52 Cl4 N8 Ni4 O8
• SMILES: C(#N)C.C(#N)C.C1C[NH]2CC[OH][Ni]342([O]21[Ni]156([NH](CC[O]57[Ni]582([NH](CC[O]48[Ni]247([NH](CC[O]364)CC[OH]2)Cl)CC[OH]5)Cl)CC[OH]1)Cl)Cl.C(#N)C.C(#N)C
• Title of publication: Synthesis and characterisation of a Ni4 single-molecule magnet with S4 symmetry
• Authors of publication: Ferguson, Alan; Lawrence, Jon; Parkin, Andrew; Sanchez-Benitez, Javier; Kamenev, Konstantin V.; Brechin, Euan K.; Wernsdorfer, Wolfgang; Hill, Stephen; Murrie, Mark
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 45
• Pages of publication: 6409 - 6414
• a: 12.2907 ± 0.0003 Å
• b: 12.2907 ± 0.0003 Å
• c: 28.703 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4335.9 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for all reflections: 0.1331
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No