Information card for entry 7208686

Structure parameters

• Common name: (Ni(Ni(5,5'dmbpy)(H2O))8(W(CN)8)6)*8H2O
• Chemical name: {Ni[Ni(5,5'dmbpy)(H2O)]8[W(CN)8]6}*8H2O
• Formula: C148 H96 N64 Ni9 O18 W6
• Calculated formula: C148 H96 N64 Ni9 O18 W6
• SMILES: O.O.O.O.O.[W]1234(C#[N][Ni]5678[N]#C[W]9%10%11(C#[N][Ni]%12([N]#C1)([n]1c(ccc(c1)C)c1[n]%12cc(cc1)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%15ccc(c[n]5%15)C)ccc(c9)C)([OH2])[N]#C[W](C#[N]6)(C#[N]7)(C#[N][Ni]5([N]#C%10)([N]#C1)([n]1c(ccc(c1)C)c1ccc(c[n]51)C)[OH]CC)(C#[N][Ni]1([N]#C%13)([N]#C%12)([n]5c(ccc(c5)C)c5ccc(c[n]15)C)[OH2])(C#N)(C#N)C#N)(C#[N][Ni]1([N]#C3)([n]3c(ccc(c3)C)c3[n]1cc(C)cc3)([OH]CC)[N]#C2)(C#[N][Ni]1([N]#C4)([N]#C%11)([n]2c(ccc(c2)C)c2ccc(c[n]12)C)[OH2])(C#N)(C#N)C#N)([n]1c(ccc(c1)C)c1ccc(c[n]%141)C)[OH2])(C#N)(C#N)C#N)([n]1c(ccc(c1)C)c1ccc(c[n]81)C)[OH2])(C#N)(C#N)C#N)(C#N)(C#N)C#N)(C#N)(C#N)C#N.O.O.O.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: 19.12 ± 0.005 Å
• b: 19.474 ± 0.005 Å
• c: 19.769 ± 0.005 Å
• α: 100.32 ± 0.005°
• β: 105.23 ± 0.005°
• γ: 118.465 ± 0.005°
• Cell volume: 5828 ± 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: 0.1326
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1445
• Weighted residual factors for all reflections included in the refinement: 0.177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No