Information card for entry 4340850

Structure parameters

• Formula: Cr H96 Na13 O103 P2 W14
• Calculated formula: Cr Na13 O98 P2 W14
• SMILES: P123[O][W]45(O[W]678(O[W]9%10%11(=O)[O]27[W](O%10)(O8)(O[W]2(O1)(O[W]1(O[W](O1)(O4)(=O)(=O)[O]59)(=O)(=O)[O]%112)(=O)=O)(=[O][Cr]12([O]=6)([O]=3)[O]=[W]345(O[W]678(O[W]9(O3)([O]56P3(O[W]5(O4)(O[W]4(O[W]6(O4)(O[W](O3)(O9)(=O)(=O)[O]76)(=O)=O)(=O)(=O)[O]85)(=O)=O)=[O]2)(=[O]1)=O)=O)=O)=O)=O)(=O)=O.[Na+].[Na+].O.O.O.[Na+].O.[Na+].O.O.O.O.[Na+].O.[Na+].[Na+].[Na+].O.O.O.O.[Na+].O.O.O.O.O.O.O.O.[Na+].O.O.O.[Na+].O.O.O.O.O.[Na+].O.[Na+].O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Synthesis, Detailed Characterization, and Theoretical Understanding of Mononuclear Chromium(III)-Containing Polyoxotungstates [Cr(III)(HX(V)W7O28)2](13-) (X = P, As) with Exceptionally Large Magnetic Anisotropy.
• Authors of publication: Liu, Wenjing; Christian, Jonathan H.; Al-Oweini, Rami; Bassil, Bassem S.; van Tol, Johan; Atanasov, Mihail; Neese, Frank; Dalal, Naresh S.; Kortz, Ulrich
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 17
• Pages of publication: 9274 - 9283
• a: 10.4928 ± 0.0003 Å
• b: 10.9461 ± 0.0003 Å
• c: 20.8919 ± 0.0006 Å
• α: 85.182 ± 0.001°
• β: 77.276 ± 0.001°
• γ: 67.355 ± 0.001°
• Cell volume: 2160.17 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0324
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.0665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No