Information card for entry 7208684

Structure parameters

• Common name: (Ni(Ni(4,4'dmbpy)(H2O))8(W(CN)8)6)*18H2O
• Chemical name: {Ni[Ni(4,4'dmbpy)(H2O)]8[W(CN)8]6}*18H2O
• Formula: C152 H116 N64 Ni9 O12 W6
• Calculated formula: C152 H116 N64 Ni9 O12 W6
• SMILES: O.OCC.[W]1234(C#[N][Ni]5678[N]#C[W]9%10%11(C#[N][Ni]%12([N]#C1)([n]1c(cc(cc1)C)c1[n]%12ccc(c1)C)([OH2])[N]#C[W]1%12(C#[N]8)(C#[N][Ni]8([N]#C2)([N]#C[W]2%13(C#[N]7)(C#[N][Ni]7%14([N]#C[W](C#[N]5)(C#[N][Ni]5([N]#C9)([n]9c(c%15[n]5ccc(c%15)C)cc(cc9)C)([OH2])[N]#C[W](C#[N]6)(C#[N]7)(C#[N][Ni]5([N]#C%10)([N]#C1)([n]1c(cc(cc1)C)c1cc(cc[n]51)C)[OH]CC)(C#[N][Ni]1([N]#C%13)([N]#C%12)([n]5c(cc(cc5)C)c5cc(cc[n]15)C)[OH2])(C#N)(C#N)C#N)(C#[N][Ni]1([N]#C3)([n]3c(cc(cc3)C)c3[n]1ccc(c3)C)([OH]CC)[N]#C2)(C#[N][Ni]1([N]#C4)([N]#C%11)([n]2c(c3[n]1ccc(c3)C)cc(cc2)C)[OH2])(C#N)(C#N)C#N)([n]1c(cc(cc1)C)c1cc(cc[n]%141)C)[OH2])(C#N)(C#N)C#N)([n]1c(cc(cc1)C)c1cc(cc[n]81)C)[OH2])(C#N)(C#N)C#N)(C#N)(C#N)C#N)(C#N)(C#N)C#N.C(C)O.O
• Title of publication: Geometrical isomerism in pentadecanuclear high-spin Ni9W6 clusters with symmetrical bidentate ligands detected
• Authors of publication: Nowicka, Beata; Stadnicka, Katarzyna; Nitek, Wojciech; Rams, Michał; Sieklucka, Barbara
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 20
• Pages of publication: 6559
• a: 19.195 ± 0.005 Å
• b: 19.843 ± 0.005 Å
• c: 20.321 ± 0.005 Å
• α: 93.918 ± 0.005°
• β: 111.191 ± 0.005°
• γ: 115.588 ± 0.005°
• Cell volume: 6273 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No