Information card for entry 1542903

Structure parameters

• Chemical name: Hexakis(dimethyl sulfoxide-κ<i>O</i>)zinc(II) <i>mer</i>-aquatris(dimethyl sulfoxide-κ<i>O</i>)(ethanol-κ<i>O</i>)[octadecatungstodiphosphato(V)-κ<i>O</i>]zincate(II)‒dimethyl sulfoxide‒ethanol‒water (2/4/2/3)
• Formula: C38 H119 O83.5 P2 S17 W18 Zn3
• Calculated formula: C38 H119 O83.5 P2 S17 W18 Zn3
• SMILES: [W]1234(=O)O[W]567(=O)O[W]89%10(O[W]%11%12%13(=O)O[W]%14%15%16(=O)O[W]%17(=O)(O1)([O]%14P(=[O]25)([O]8%11)[O]12[W]5(=O)(O4)(O%17)O[W]1(=O)(O7)(O9)O[W]2(=[O][Zn]([OH2])([OH]CC)([O]=S(C)C)([O]=S(C)C)[O]=S(C)C)(O%13)(O%16)O5)O[W]124(=O)O[W]57(=O)(O[W]89(=O)(O[W]%11%13(=O)(O5)O[W]5%14%16(O[W]%17%18(O[W]%19(=O)(O1)(O[W](=O)(O2)(O5)(O%11)[O]%13%14P(=[O]%18%19)([O]8[W](O%17)(=O)(O9)(O%16)O%10)[O]47)O3)(O6)=O)=O)O%12)O%15)=O.[Zn]([O]=S(C)C)([O]=S(C)C)([O]=S(C)C)([O]=S(C)C)([O]=S(C)C)[O]=S(C)C.[Zn]([O]=S(C)C)([O]=S(C)C)([O]=S(C)C)([O]=S(C)C)([O]=S(C)C)[O]=S(C)C.S(=O)(C)C.S(=O)(C)C.O.O.OCC
• Title of publication: Hexakis(dimethyl sulfoxide-κ<i>O</i>)zinc <i>mer</i>-aquatris(dimethyl sulfoxide-κ<i>O</i>)(ethanol-κ<i>O</i>)[octadecatungstodiphosphato(V)-κ<i>O</i>]zincate(II)‒dimethyl sulfoxide‒ethanol‒water (2/4/2/3)
• Authors of publication: Hammami, Imen; Ghandour, Yassine; Belkhiria, Mohamed Salah
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 3
• Pages of publication: x160406
• a: 17.377 ± 0.001 Å
• b: 18.889 ± 0.008 Å
• c: 19.705 ± 0.006 Å
• α: 94.766 ± 0.002°
• β: 90.035 ± 0.003°
• γ: 104.681 ± 0.002°
• Cell volume: 6233 ± 3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0798
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes