Information card for entry 7014557

Structure parameters

• Formula: C66 H106 B2 Co2 Fe2 N22 Ni2 O20 P6
• Calculated formula: C66 H106 B2 Co2 Fe2 N22 Ni2 O20 P6
• SMILES: [BH]12n3ccc[n]3[Fe]3(C#[N][Ni]45([N]#C[Fe]67(C#[N][Ni]89([N]#C3)(O[P](OCC)(OCC)[Co]3%10%11%12([P](O8)(OCC)OCC)([P](O9)(OCC)OCC)[cH]8[cH]%12[cH]%11[cH]%10[cH]38)[N]#CC)(C#N)[n]3cccn3[BH](n3ccc[n]63)n3[n]7ccc3)(O[P](OCC)(OCC)[Co]3678([P](O4)(OCC)OCC)([P](O5)(OCC)OCC)[cH]4[cH]8[cH]7[cH]6[cH]34)[N]#CC)([n]3cccn13)([n]1n2ccc1)C#N.C(#N)C.O.C(#N)C.O
• Title of publication: Hexanuclear Fe(III)(2)Co(III)(2)M(II)(2) (M = Cu, Ni, Mn) clusters based on Kläui's tripodal ligand and tricyanometalates: syntheses, structures and magnetic properties.
• Authors of publication: Kang, Ling-Chen; Yao, Min-Xia; Chen, Xin; Li, Yi-Zhi; Song, You; Zuo, Jing-Lin; You, Xiao-Zeng
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 10
• Pages of publication: 2204 - 2212
• a: 10.45 ± 0.004 Å
• b: 14.919 ± 0.005 Å
• c: 17.507 ± 0.009 Å
• α: 107.85 ± 0.006°
• β: 94.917 ± 0.007°
• γ: 109.476 ± 0.004°
• Cell volume: 2395.1 ± 1.7 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.089
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1537
• Weighted residual factors for all reflections included in the refinement: 0.1651
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No