Information card for entry 7026747

Structure parameters

• Formula: C66 H85 N13 Ni6 O19
• Calculated formula: C66 H85 N13 Ni6 O19
• SMILES: [Ni]12345[OH]6[Ni]789([O]3c3ccccc3C=[N]1CC[N]12CC[N]23[Ni]%106([N](CC2)=Cc2ccccc2O%10)([N]([Ni]26%10%11[N](CC[N]%122CC[N]2%13[Ni]%14%15%16([OH]6[Ni]([O]%14c6ccccc6C=[N]%16CC2)([OH2]8)([OH2]9)([O]=C(O%15)C)OC(=[O]7)C)[O]%11c2c(C%12%13)cccc2)=Cc2ccccc2O%10)=N#N)[O]4c2c(C13)cccc2)[O]=C(O5)C.N#CC.N#CC.OC.OC.O
• Title of publication: One pot-synthesis of chiral Ni6 clusters involving Ni3 subunits: a combined structural, magnetic and DFT study.
• Authors of publication: Fondo, Matilde; Ocampo, Noelia; García-Deibe, Ana M; Cano, Joan; Sanmartín, Jesús
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 45
• Pages of publication: 10888 - 10899
• a: 12.765 ± 0.003 Å
• b: 12.792 ± 0.003 Å
• c: 21.443 ± 0.005 Å
• α: 90°
• β: 90.772 ± 0.004°
• γ: 90°
• Cell volume: 3501.1 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No