Information card for entry 7023846

Structure parameters

• Formula: C36 H52 Cl8 N4 Ni4 O4
• Calculated formula: C36 H52 Cl8 N4 Ni4 O4
• SMILES: C1(C)(Cc2cccc[n]2[Ni]23([OH]1)([Cl]1[Ni]45([Cl]6[Ni]7([n]8c(CC(C)(C)[OH]7)cccc8)(Cl)([Cl]25)[Cl]3[Ni]216([n]1c(CC(C)(C)[OH]2)cccc1)Cl)([n]1c(CC(C)(C)[OH]4)cccc1)Cl)Cl)C
• 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: 17.4746 ± 0.0011 Å
• b: 17.4746 ± 0.0011 Å
• c: 19.6937 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6013.7 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.1021
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1402
• Weighted residual factors for all reflections included in the refinement: 0.1534
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No