Information card for entry 7023848

Structure parameters

• Formula: C39 H62 Cl10 N4 Ni4 O8
• Calculated formula: C39 H62 Cl10 N4 Ni4 O8
• SMILES: [Ni]123(Cl)([n]4c(CC([OH]1)(C)C)cccc4)[OH]1[Ni]45(Cl)([n]6c(CC([OH]4)(C)C)cccc6)[OH]2[Ni]24(Cl)([n]6c(CC([OH]2)(C)C)cccc6)[OH]3[Ni]21(Cl)([n]1c(CC([OH]2)(C)C)cccc1)[OH]54.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: Synthesis of cubane-type Ni(II) complexes from pyridyl-alcohol ligands; their single-molecule magnet behaviour.
• Authors of publication: Hameury, Sophie; Kayser, Laure; Pattacini, Roberto; Rogez, Guillaume; Wernsdorfer, Wolfgang; Braunstein, Pierre
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 14
• Pages of publication: 5013 - 5024
• a: 12.8999 ± 0.0004 Å
• b: 13.8702 ± 0.0004 Å
• c: 16.8384 ± 0.0006 Å
• α: 80.868 ± 0.002°
• β: 72.476 ± 0.002°
• γ: 72.69 ± 0.002°
• Cell volume: 2734.94 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0956
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No