Information card for entry 7001597

Structure parameters

• Formula: C122 H120 Mo2 N33 Ni3 O8
• Calculated formula: C122 H111 Mo2 N33 Ni3 O8
• SMILES: C1#[N][Ni]23([N]#C[Mo]4(C#[N][Ni]56([N]#C[Mo]1(C#[N][Ni]17([N]#C4)([n]4cc(c(c8c4c4c(c(c(c[n]14)C)C)cc8)C)C)[n]1cc(c(c4c1c1[n]7cc(c(c1cc4)C)C)C)C)(C#N)(C#N)(C#N)(C#N)C#N)([n]1cc(c(c4c1c1c(c(c(c[n]51)C)C)cc4)C)C)[n]1cc(c(c4c1c1c(c(c(c[n]61)C)C)cc4)C)C)(C#N)(C#N)(C#N)(C#N)C#N)([n]1cc(c(c4c1c1c(c(c(c[n]21)C)C)cc4)C)C)[n]1cc(c(c2c1c1c(c(c(c[n]31)C)C)cc2)C)C.O.O.O.O.O.O.O.O.N#CC.N#CC.N#CC.N#CC.N#CC
• Title of publication: Molecules based on M(v) (M = Mo, W) and Ni(ii) ions: a new class of trigonal bipyramidal cluster and confirmation of SMM behavior for the pentadecanuclear molecule {NiII[NiII(tmphen)(MeOH)]6[Ni(H2O)3]2[μ-CN]30[WV(CN)3]6}
• Authors of publication: Hilfiger, Matthew G.; Zhao, Hanhua; Prosvirin, Andrey; Wernsdorfer, Wolfgang; Dunbar, Kim R.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 26
• Pages of publication: 5155 - 5163
• a: 31.229 ± 0.006 Å
• b: 16.302 ± 0.003 Å
• c: 28.862 ± 0.006 Å
• α: 90°
• β: 114.73 ± 0.03°
• γ: 90°
• Cell volume: 13346 ± 6 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• 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: 0.1363
• Residual factor for significantly intense reflections: 0.0822
• Weighted residual factors for significantly intense reflections: 0.2315
• Weighted residual factors for all reflections included in the refinement: 0.2895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No