Information card for entry 4115288

Structure parameters

• Formula: H39 Na12 Np2 O110 P2 W18
• Calculated formula: Na12 Np2 O110 P2 W18
• SMILES: [Np]123(=O)(=O)([O]=[W]456(=O)[O]2[W]27(=[O]1)(=O)O[W]18(=O)(=O)[O]2P29=[O]%10[W]%11(=[O][Np]%12%13%14(=O)(=O)[O]=[W]%15%16%17(=O)O[W]%18%19%20(=O)=O)(O1)(=O)O[W]1%10(=[O]%13)(=O)O[W]%10%13(O[W](=O)([O]42)(O5)(=O)O1)(=O)[O]19[W](O7)(O6)(O[W]1(O8)(O%11)(=O)O%10)(=O)O%13)[O]=[W]124(=O)O[W]56(=O)(=O)O[W]7(=[O]%12)(=O)([O]%14%15)[O]5P5([O]%16%18)=[O]1[W](O%19)(=[O]3)(O2)(=O)O[W]12(O%20)(=O)[O]53[W](O7)(O%17)(O[W]3(O6)(O4)(=O)O1)(=O)O2.[Na+].O.O.O.O.[Na+].O.O.[Na+].O.O.[Na+].O.O.O.O.O.O.O.O.[Na+].O.O.[Na+].[Na+].O.O.O.O.[Na+].O.O.[Na+].O.O.[Na+].O.O.[Na+].O.O.[Na+].O.O.O.O.O.O.O.O
• Title of publication: The First Structural and Spectroscopic Characterization of a Neptunyl Polyoxometalate Complex
• Authors of publication: Andrew J. Gaunt; Iain May; Madeleine Helliwell; Steve Richardson
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 13350 - 13351
• a: 16.6123 ± 0.001 Å
• b: 14.499 ± 0.0009 Å
• c: 21.2765 ± 0.0013 Å
• α: 90°
• β: 111.761 ± 0.001°
• γ: 90°
• Cell volume: 4759.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0829
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1508
• Weighted residual factors for all reflections included in the refinement: 0.163
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No