Information card for entry 7022850

Structure parameters

• Formula: C14 H87 N8 Na2 Ni5 O87.5 Si2 W18
• Calculated formula: C14 H49 N8 Na2 Ni5 O87.5 Si2 W18
• SMILES: [W]1234(O[W]567(O[W]89%10(O[W]%11%12(O[W]%13%14%15(O[W]%16%17%18(O[W]%19(O[W]%20%21(O[W]%22%23%24([O]%25%26[W]%27%28(=[O][Ni]%29%30%26([O]%26[Ni]%31%32%33([O]%34[Ni]%35%26([O]%26[Ni]%36%34([O]%348[W]8(O9)(O[W]9%37([O]%17([Si]%34([O]%12%14[W](O%11)(=O)(O%37)(O%15)O8)[O]7%19)[Ni]%26([O]=%16)([O]=9)([O]%29C(=[O]%35)C)[OH]%30)(=O)O%18)(=O)=[O]%36)([O]=%10)[OH]%33)([OH2])[OH2])[O]78[W]9(=O)(O%27)(O[W]7(=[O]%31)(O1)(O[W]17(O2)([O]2([W](O%20)(O%22)(O[W]2(O1)(O9)(=O)O%28)(O7)=O)[Si]%258[O]3%21)=O)=O)=[O]%32)[O]=%24)(=O)O%23)=O)(O4)=O)(O%13)(O5)=O)=O)=O)(=O)O6)=O)=O)=O.[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.[NH3+]CCC[NH3+].[NH3+]CCC[NH3+].[NH3+]CCC[NH3+].[NH3+]CCC[NH3+]
• Title of publication: Syntheses, structures and magnetic properties of two unprecedented hybrid compounds constructed from open Wells-Dawson anions and high-nuclear transition metal clusters.
• Authors of publication: Guo, Jiuyu; Zhang, Deng; Chen, Lei; Song, You; Zhu, Dunru; Xu, Yan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 23
• Pages of publication: 8454 - 8459
• a: 13.2098 ± 0.0018 Å
• b: 18.524 ± 0.003 Å
• c: 35.75 ± 0.005 Å
• α: 90°
• β: 95.906 ± 0.002°
• γ: 90°
• Cell volume: 8702 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0783
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No