Information card for entry 4326759

Structure parameters

• Common name: Linear-Fe2Ni
• Formula: C96 H122 B2 Fe2 N24 Ni O6
• Calculated formula: C96 H122 B2 Fe2 N24 Ni O6
• SMILES: [BH]12n3c(C)c(c([n]3[Fe](C#[N][Ni]([O]=CN(C)C)([N]#C[Fe]34(C#N)(C#N)[n]5c(c(c(C)n5[BH](n5[n]3c(c(c5C)Cc3ccccc3)C)n3[n]4c(c(c3C)Cc3ccccc3)C)Cc3ccccc3)C)([O]=CN(C)C)([O]=CN(C)C)[O]=CN(C)C)(C#N)(C#N)([n]3n1c(c(c3C)Cc1ccccc1)C)[n]1n2c(c(c1C)Cc1ccccc1)C)C)Cc1ccccc1.O=CN(C)C.O=CN(C)C
• Title of publication: Pyrazolylborates and Their Importance in Tuning Single-Molecule Magnet Properties of {FeIII2NiII} Complexes
• Authors of publication: Yuan-Zhu Zhang; Uma P. Mallik; Nigam P. Rath; Rodolphe Clérac; Stephen M. Holmes
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 10537 - 10539
• a: 9.8461 ± 0.0005 Å
• b: 14.7448 ± 0.0007 Å
• c: 17.8744 ± 0.0009 Å
• α: 76.591 ± 0.002°
• β: 78.68 ± 0.002°
• γ: 75.14 ± 0.002°
• Cell volume: 2413.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0835
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No