Information card for entry 7106540

Structure parameters

• Common name: hexanuclear
• Formula: C57 H91 B2 Fe2 N23 Ni O5.5
• Calculated formula: C57 H90 B2 Fe2 N23 Ni O5.5
• Title of publication: Irreversible solvent-driven conversion in cyanometalate {Fe2Ni}n (n = 2, 3) single-molecule magnets
• Authors of publication: Yuan-Zhu Zhang; Uma P. Mallik; Rodolphe Clerac; Nigam P. Rath; Stephen M. Holmes
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 7194
• a: 12.1423 ± 0.0016 Å
• b: 17.3792 ± 0.0016 Å
• c: 17.4997 ± 0.0016 Å
• α: 102.334 ± 0.005°
• β: 108.05 ± 0.005°
• γ: 94.584 ± 0.005°
• Cell volume: 3387.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1006
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No