Information card for entry 1563884

Structure parameters

• Formula: C72 H110 Cl2 N12 Ni18 O82
• Calculated formula: C72 H110 Cl2 N12 Ni18 O82
• Title of publication: Planar polycubane single-molecule magnet [Ni6(pymeid)6Ni12(OH)6(µ3OH)16Cl2 (H2O)2]·38H2O: Experiment and theory
• Authors of publication: Shvachko, Yu.N.; Starichenko, D.V.; Korolev, A.V.; Pestov, A.V.; Slepukhin, P.A.; Boukhvalov, D.W.
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2018
• Journal volume: 483
• Pages of publication: 480 - 487
• a: 17.1513 ± 0.0014 Å
• b: 16.799 ± 0.0016 Å
• c: 25.158 ± 0.002 Å
• α: 90°
• β: 106.246 ± 0.007°
• γ: 90°
• Cell volume: 6959.2 ± 1.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1769
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1592
• Weighted residual factors for all reflections included in the refinement: 0.1745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No