Information card for entry 7023845

Structure parameters

• Formula: C30 H40 Cl8 N4 Ni2 O4
• Calculated formula: C30 H40 Cl8 N4 Ni2 O4
• SMILES: c1cccc2CC[OH][Ni]34([n]5c(CC[OH]3)cccc5)([Cl][Ni]35([n]6c(CC[OH]3)cccc6)([n]3c(CC[OH]5)cccc3)[Cl]4)[n]12.C(Cl)Cl.[Cl-].C(Cl)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: 10.3633 ± 0.0016 Å
• b: 10.4885 ± 0.0008 Å
• c: 10.5196 ± 0.0015 Å
• α: 91.769 ± 0.008°
• β: 116.368 ± 0.006°
• γ: 99.801 ± 0.008°
• Cell volume: 1002.1 ± 0.2 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: 0.1334
• Residual factor for significantly intense reflections: 0.1108
• Weighted residual factors for significantly intense reflections: 0.1919
• Weighted residual factors for all reflections included in the refinement: 0.2001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.254
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No