Information card for entry 4101550

Structure parameters

• Formula: C38 H54 Cl N16 Ni2 O9 W
• Calculated formula: C38 H54 Cl N16 Ni2 O9 W
• SMILES: C(#N)[W](C#N)(C#[N][Ni]123([N]4=C(c5[n]2c(C(C)=[N]3CCC[NH]1CCC4)ccc5)C)[OH2])(C#N)(C#N)(C#N)(C#[N][Ni]123([OH2])[n]4c5C(=[N]3CCC[NH]2CCC[N]1=C(c4ccc5)C)C)C#N.Cl(=O)(=O)(=O)[O-].O.O.O
• Title of publication: Evidence for increased exchange interactions with 5d compared to 4d metal ions. Experimental and theoretical insights into the ferromagnetic interactions of a series of trinuclear [{M(CN)8}3-/NiII] compounds (M = MoV or WV).
• Authors of publication: Visinescu, Diana; Desplanches, Cédric; Imaz, Inhar; Bahers, Vincent; Pradhan, Rabindranath; Villamena, Frederick A; Guionneau, Philippe; Sutter, Jean-Pascal
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 31
• Pages of publication: 10202 - 10212
• a: 10.668 ± 0.001 Å
• b: 12.301 ± 0.001 Å
• c: 39.293 ± 0.004 Å
• α: 90°
• β: 95.53 ± 0.03°
• γ: 90°
• Cell volume: 5132.2 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0823
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1768
• Weighted residual factors for all reflections included in the refinement: 0.224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.209
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No