Information card for entry 7001598

Structure parameters

• Formula: C168 H174 N66 Ni9 O18 W6
• Calculated formula: C168 H156 N66 Ni9 O18 W6
• SMILES: C1[W]234(C#[N][Ni]56([N]#C[W]789(C#[N][Ni]%10%11%12([N]#C[W]%13%14(C#[N][Ni]%15([N]#C4)([N]#C[W]4%16(C#[N]%11)(C#[N][Ni]%11([N]#C[W]%17(C#[N]%10)(C#[N][Ni]%10([N]#C[W](C#[N]%12)(C#[N][Ni]%12([N]#C%16)([N]#C%13)([n]%13cc(c(c%16c%13c%13c(c(c(c[n]%12%13)C)C)cc%16)C)C)OC)(C#[N][Ni]([N]#C%17)([N]#C4)([OH2])([OH2])[OH2])(C#[N][Ni]4([N]#C7)([N]#C%14)([n]7cc(c(c%12c7c7c(c(c(c[n]47)C)C)cc%12)C)C)OC)(C#N)(C#N)C#N)([N]#C9)([n]4cc(c(c7c4c4c(c(c(c[n]%104)C)C)cc7)C)C)OC)(C#[N]5)(C#N)(C#N)C#N)([N]#C3)([n]3cc(c(c4c3c3c(c(c(c[n]%113)C)C)cc4)C)C)OC)(C#N)(C#N)C#N)([n]3cc(c(c4c3c3c(c(c(c[n]%153)C)C)cc4)C)C)OC)(C#[N][Ni]([N]#C2)([OH2])([N]#C8)([OH2])[OH2])(C#N)(C#N)C#N)[N]1)(C#N)(C#N)C#N)([n]1cc(c(c2c1c1c(c(c(c[n]61)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: 32.27 ± 0.005 Å
• b: 32.27 ± 0.005 Å
• c: 21.161 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 19084 ± 6 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: 0.2077
• Residual factor for significantly intense reflections: 0.0915
• Weighted residual factors for significantly intense reflections: 0.2516
• Weighted residual factors for all reflections included in the refinement: 0.3493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No