Information card for entry 7117059

Structure parameters

• Formula: C102 H108 Co2 N18 Ni4 O24 Tb2
• Calculated formula: C102 H108 Co2 N20 Ni4 O22 Tb2
• SMILES: C1C(C[N]2[Ni]345[N]1=Cc1cccc6c1[O]4[Tb]1478([OH2])([O]5c5c(C=2)cccc5[O]8C)([O]6C)[O]2c5c(C=[N]6CC(C[N]8=Cc9cccc([O]7C)c9[O]4[Ni]268[N]#C[Co](C#[N][Ni]246[N]7CC(C[N]2=Cc2cccc8[O](C)[Tb]9%10%11%12([OH2])([O]4c4c(C=7)cccc4[O]9C)([O]6c28)[O]2c4c(C=[N]6CC(C[N]7=Cc8cccc([O]%12C)c8[O]%11[Ni]267[N]#C[Co](C#[N]3)(C#N)(C#N)(C#N)C#N)(C)C)cccc4[O]%10C)(C)C)(C#N)(C#N)(C#N)C#N)(C)C)cccc5[O]1C)(C)C.CC(=O)C.O.CC(=O)C.O
• Title of publication: On the importance of ferromagnetic exchange between transition metals in field-free SMMs: examples of ring-shaped hetero-trimetallic [(LnNi2){W(CN)8}]2 compounds
• Authors of publication: Sebastien Dhers; Jean-Pierre Costes; Philippe Guionneau; Carley Paulsen; Laure Vendier; Jean-Pascal Sutter
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 7875
• a: 16.8968 ± 0.0007 Å
• b: 22.282 ± 0.0007 Å
• c: 19.3332 ± 0.0008 Å
• α: 90°
• β: 106.728 ± 0.004°
• γ: 90°
• Cell volume: 6970.8 ± 0.5 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1038
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1599
• Weighted residual factors for all reflections included in the refinement: 0.1687
• Goodness-of-fit parameter for all reflections included in the refinement: 0.89
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No