Information card for entry 4119388

Structure parameters

• Formula: C12 H30 Cl2 N4 Ni O4
• Calculated formula: C12 H30 Cl2 N4 Ni O4
• SMILES: C1C[N](C)(C)[Ni]23([N]1(CC[N]2(C)C)CC[N]3(C)C)Cl.[O-]Cl(=O)(=O)=O
• Title of publication: Giant Ising-Type Magnetic Anisotropy in Trigonal Bipyramidal Ni(II) Complexes: Experiment and Theory
• Authors of publication: Renaud Ruamps; Rémi Maurice; Luke Batchelor; Martial Boggio-Pasqua; Régis Guillot; Anne Laure Barra; Junjie Liu; El-Eulmi Bendeif; Sébastien Pillet; Stephen Hill; Talal Mallah; Nathalie Guihéry
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 3017 - 3026
• a: 9.8155 ± 0.0004 Å
• b: 9.8155 ± 0.0004 Å
• c: 32.752 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2732.7 ± 0.2 ų
• Cell temperature: 10 ± 2 K
• Ambient diffraction temperature: 10 ± 2 K
• Number of distinct elements: 6
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0271
• Residual factor for significantly intense reflections: 0.0222
• Weighted residual factors for significantly intense reflections: 0.0469
• Weighted residual factors for all reflections included in the refinement: 0.0502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No