Information card for entry 7001599

Structure parameters

• Formula: C168 H171 Mo6 N66 Ni9 O18
• Calculated formula: C168 H156 Mo6 N66 Ni9 O18
• SMILES: C1#[N][Ni]2345[N]#C[Mo]678(C#[N][Ni]9%10([N]#C[Mo]%11%12(C#[N][Ni]%13%14([N]#C[Mo]%151(C#[N][Ni]([N]#C6)([N]#C%11)([OH2])([OH2])[OH2])(C#[N][Ni]16([N]#C[Mo]%11(C#[N]4)(C#[N][Ni]4([N]#C[Mo](C#[N][Ni]%16([N]#C%11)([N]#C%12)([n]%11cc(c(c%12c%11c%11c(c(c(c[n]%16%11)C)C)cc%12)C)C)[OH]C)(C#[N]3)(C#[N][Ni]3([N]#C[Mo](C#[N]5)(C#[N]4)(C#[N]1)(C#[N][Ni]1([N]#C%15)([N]#C7)([n]4cc(c(c5c4c4c(c(c(c[n]14)C)C)cc5)C)C)OC)(C#N)(C#N)C#N)([N]#C8)([n]1cc(c(c4c1c1c(c(c(c[n]31)C)C)cc4)C)C)OC)(C#[N]9)(C#N)(C#N)C#N)([OH2])([OH2])[OH2])(C#[N]%13)(C#N)(C#N)C#N)([n]1cc(c(c3c1c1c(c(c(c[n]61)C)C)cc3)C)C)OC)(C#N)(C#N)C#N)([n]1cc(c(c3c1c1c(c(c(c[n]%141)C)C)cc3)C)C)[OH]C)(C#[N]2)(C#N)(C#N)C#N)([n]1cc(c(c2c1c1c(c(c(c[n]%101)C)C)cc2)C)C)OC)(C#N)(C#N)C#N.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C
• 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: 32.214 ± 0.005 Å
• b: 32.214 ± 0.005 Å
• c: 21.074 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 18939 ± 5 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.2684
• Residual factor for significantly intense reflections: 0.1192
• Weighted residual factors for significantly intense reflections: 0.3394
• Weighted residual factors for all reflections included in the refinement: 0.4215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No