Information card for entry 7107235

Structure parameters

• Formula: H148 Mn7 Na14 O192 P4 W30
• Calculated formula: Mn7 Na6 O192 P4 W30
• SMILES: [O]12[Mn]345([O]6[Mn]789([O]%103P3%11=[O]%12[W]%13%14(=[O]5)(O[W]5%15(=[O]4)(O[W]4%16(=[O][Mn]1%10([O]=[W]1%10(=O)(O4)[O]3[W]3(O[W]4%17%18(O[W]%19%20(O[W]%12(O%13)(=[O]8)(=O)O3)([O]3P8%12=[O]%17[W]%13(O1)(=O)(O[W]1%17(O%16)(=O)O[W]%16(O%15)([O]81)(O[W]18([O]%15%12[W](O%13)(O%17)(O[W]%15(O%19)(O%18)(O8)=O)(O1)=O)(O[W]3(O%14)(O%16)(=O)O%20)=O)=O)O4)=O)=O)(=[O]9)(=O)O%10)([OH2])[O]7[Mn]1326[O]2[Mn]467([O]3[Mn]389([O]1[Mn]1%102([O]43P23=[O]4[W]%12%13(=[O]8)(=O)O[W]8%14(=[O]9)(=O)O[W]9(=[O]1)(=O)(O[W]1%15(=[O]%10)(=O)O[W]%10(O6)(=O)(O[W]4(O7)(=O)(O%12)O[W]467(O[W]%12%16(O%10)(O[W]%10%17(O%15)(O[W]%15%18(O9)(=O)O[W]9%19(O%14)(O[W]%14(O%13)(O4)(=O)[O]6P(=[O]%159)([O]%12%10)[O]46[W]9(O%16)(O7)(O[W]4(O%18)(O%17)(O[W]6(O%14)(O%19)(O9)=O)=O)=O)=O)=O)=O)=O)[O]31)[O]28)[OH2])[OH2])[OH2])(=O)[O]%115)=O)=O)[OH2])[OH2].[Na+].O.[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Na+].O.[Na+].O.O.O.O.O.O.O.O.[Na+].O.O.O.[Na+].O.O.O.O.O.O.O
• Title of publication: Polyoxometalate-Based Single-Molecule Magnet with an S = 21/2 Ground State
• Authors of publication: Xikui Fang; Paul Kogerler; Manfred Speldrich; Helmut Schilder; Marshall Luban
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 1218
• a: 12.7 ± 0.004 Å
• b: 15.684 ± 0.005 Å
• c: 22.216 ± 0.007 Å
• α: 97.549 ± 0.005°
• β: 95.21 ± 0.005°
• γ: 103.775 ± 0.005°
• Cell volume: 4226 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0797
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1474
• Weighted residual factors for all reflections included in the refinement: 0.1568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No