Information card for entry 4131582

Structure parameters

• Formula: C12 H199 As2 Co9 N2 Na25 O269 P6 W45
• Calculated formula: C12 H12 As2 Co9 N2 Na25 O269 P6 W45
• Title of publication: Probing Frontier Orbital Energies of {Co₉(P₂W₁₅)₃} Polyoxometalate Clusters at Molecule-Metal and Molecule-Water Interfaces.
• Authors of publication: Yi, Xiaofeng; Izarova, Natalya V.; Stuckart, Maria; Guérin, David; Thomas, Louis; Lenfant, Stéphane; Vuillaume, Dominique; van Leusen, Jan; Duchoň, Tomáš; Nemšák, Slavomír; Bourone, Svenja D. M.; Schmitz, Sebastian; Kögerler, Paul
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 41
• Pages of publication: 14501 - 14510
• a: 14.22616 ± 0.00019 Å
• b: 24.8597 ± 0.0004 Å
• c: 37.9388 ± 0.0004 Å
• α: 81.9672 ± 0.001°
• β: 87.8161 ± 0.001°
• γ: 76.5409 ± 0.0012°
• Cell volume: 12920.6 ± 0.3 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 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: 0.0771
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.1443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No