Information card for entry 4309630

Structure parameters

• Formula: C56 H80 B4 Co2 Fe4 N40 O14
• Calculated formula: C56 H80 B4 Co2 Fe4 N40 O14
• SMILES: c1ccn2[n]1[Fe]1([n]3cccn3[BH]2n2ccc[n]12)(C#[N][Co]1([OH2])([OH2])([N]#C[Fe]23(C#N)([n]4cccn4[BH](n4ccc[n]24)n2ccc[n]32)C#[N][Co]([N]#C[Fe]23([n]4cccn4[BH](n4ccc[n]24)n2ccc[n]32)(C#N)C#N)([OH2])([OH2])([N]#C[Fe]23(C#[N]1)(C#N)[n]1cccn1[BH](n1ccc[n]21)n1ccc[n]31)[N]#CC)[N]#CC)(C#N)C#N.O.O.O.O.O.C(#N)C.O.O.O.O.O.C(#N)C
• Title of publication: Cyano-Bridged Hexanuclear Fe4M2 (M = Ni, Co, Mn) Clusters: Spin-Canted Antiferromagnetic Ordering of Fe4Ni2 Cluster
• Authors of publication: Jinkwon Kim; Sujin Han; Konstantin I. Pokhodnya; Jesse M. Migliori; Joel S. Miller
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 6983 - 6988
• a: 13.5122 ± 0.001 Å
• b: 14.356 ± 0.0011 Å
• c: 22.119 ± 0.0015 Å
• α: 90°
• β: 105.798 ± 0.001°
• γ: 90°
• Cell volume: 4128.6 ± 0.5 ų
• Cell temperature: 146 ± 2 K
• Ambient diffraction temperature: 146 ± 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: 0.0787
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 0.919
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No