Information card for entry 4329816

Structure parameters

• Formula: C56 H72 N8 Ni4 O16
• Calculated formula: C56 H72 N8 Ni4 O16
• SMILES: c12c3ccccc3O[Ni]345([n]1n(CC[O]13[Ni]367([n]8c(ccn8CC[O]86[Ni]691([n]1c(ccn1CC[O]56[Ni]158([n]6c(ccn6CC[O]475)c4ccccc4O1)[OH2])c1ccccc1O9)[OH2])c1ccccc1O3)[OH2])cc2)[OH2].O=C(C)C.O=C(C)C.O=C(C)C.O=C(C)C
• Title of publication: Reversible Solvatomagnetic Effect in Novel Tetranuclear Cubane-Type Ni4 Complexes and Magnetostructural Correlations for the [Ni4(μ3-O)4] Core
• Authors of publication: Animesh Das; Felix J. Klinke; Serhiy Demeshko; Steffen Meyer; Sebastian Dechert; Franc Meyer
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 8141 - 8149
• a: 9.2598 ± 0.0003 Å
• b: 11.9585 ± 0.0002 Å
• c: 26.1511 ± 0.0007 Å
• α: 90°
• β: 90.022 ± 0.002°
• γ: 90°
• Cell volume: 2895.8 ± 0.13 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0217
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.0553
• Weighted residual factors for all reflections included in the refinement: 0.0555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No