Information card for entry 4341632

Structure parameters

• Formula: C8 H88 K3 Mn2 N4 Na7 O115 Te2 W20
• Calculated formula: C8 H6 K3.2 Mn2 N4 Na5.4 O107.8 Te2 W20
• SMILES: [K+].[O]=[W]1234O[W]56(=O)O[W]789%10O[W]%11(O5)(=O)O[W]5%12%13(O[W]%14(O%11)(O3)(O[W]3%11(O[W]%15%16(O2)([O]4([Te](=[O]9)[O]5%143)[W](O6)(O1)(O[W]1(O[W]234([O]56[W]9%14(O[W]%17%18([O]%19%20[W]%21%22(O[W](O8)(O%12)(O[W]8(O[W]%12(O[W](O8)(O2)(O[W]5(O[W]%19(O%12)(O%22)(O%18)=O)(O9)(O4)=O)=O)(O%21)=O)(=[O][Mn]2([n]4c[nH]cc4C(=O)O2)([OH2])([O]=%16)[O]=%11)(O1)[O]=[Te]6%20)(=O)=O)(O%17)=O)(=[O][Mn]1([O]=7)([n]2c[nH]cc2C(=O)O1)([OH2])[O]=%14)=O)(O3)=O)=O)(O%10)(=O)=O)(O%15)=O)=O)(O%13)=O)=O)=O.[Na+].O.[Na+].O.O.O.[K+].O.O.O.[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.[K+].O.O.[Na+].[Na+].O.O.[K+].O.O.O.O.O.O.O.O
• Title of publication: Functionalization of krebs-type polyoxometalates with n,o-chelating ligands: a systematic study.
• Authors of publication: Artetxe, Beñat; Reinoso, Santiago; San Felices, Leire; Vitoria, Pablo; Pache, Aroa; Martín-Caballero, Jagoba; Gutiérrez-Zorrilla, Juan M
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 1
• Pages of publication: 241 - 252
• a: 12.2348 ± 0.0003 Å
• b: 13.6081 ± 0.0004 Å
• c: 17.2882 ± 0.0004 Å
• α: 91.583 ± 0.002°
• β: 98.057 ± 0.002°
• γ: 106.723 ± 0.002°
• Cell volume: 2722.39 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1317
• Weighted residual factors for all reflections included in the refinement: 0.1369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No