Information card for entry 7047774

Structure parameters

• Common name: Krebs-Cadmium-tungstoantimonate
• Chemical name: Di-cadmium-di-manganese octadecatungstoantimonate
• Formula: C8 H32 Cd2 Cl Mn2 N2 Na6 O93.5 Sb2 W18
• Calculated formula: C8 H32 Cd2 Cl Mn2 N2 Na6 O93.5 Sb2 W18
• SMILES: [W]1234([O]56[W]78(O[W]9%10%11([O]%12%13[Sb]5[O]5%14[W]%15%16(O[W]%17%185(O[W]5%13(O1)(O9)(O[W]%12(O%17)(O%10)(=[O][Cd]19([O]=[W]%10%12%13(=[O][Mn](O8)(O%11)([OH2])([OH2])[OH2])=[O][Cd]8([O]=[W]6(O3)(O%15)(O7)=O)([O]=[W]%14(O%18)(O%16)(=[O][Mn]3([O]=[W]67%11([O]%14%15[W]%16%17(O[W]%18%19(O[W]%20%21([O]%10([Sb]%14[O]%105[W](O6)(O%18)(O[W]%10(O%19)(O%21)(O8)=O)(O3)=O)[W](O%20)(O%16)(O[W]%15(O%17)(O7)(O1)=O)(O%13)=O)(O%12)=O)=O)(O%11)=O)=O)([OH2])([OH2])[OH2])O9)([OH2])Cl)([OH2])[OH2])=O)=O)=O)(O2)=O)=O)(O4)=O)=O.[Na+].[Na+].O.O.O.O.O.O.[Na+].O.O.O.O.[N+](C)(C)(C)C.[Na+].[Na+].O.O.O.O.O.O.[Na+].O.O.O.[N+](C)(C)(C)C
• Title of publication: Synthesis of the first Zn₆-hexagon sandwich-tungstoantimonate via rearrangement of a non-lacunary Krebs-type polyoxotungstate.
• Authors of publication: Tanuhadi, Elias; Roller, Alexander; Giester, Gerald; Kampatsikas, Ioannis; Rompel, Annette
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 44
• Pages of publication: 15651 - 15655
• a: 12.3753 ± 0.0007 Å
• b: 13.652 ± 0.0008 Å
• c: 17.091 ± 0.001 Å
• α: 70.12 ± 0.002°
• β: 83.879 ± 0.002°
• γ: 65.614 ± 0.002°
• Cell volume: 2471.2 ± 0.3 ų
• Cell temperature: 102 ± 2 K
• Ambient diffraction temperature: 101.85 K
• Number of distinct elements: 10
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0713
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1693
• Weighted residual factors for all reflections included in the refinement: 0.178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No