Information card for entry 4340851

Structure parameters

• Formula: As2 Cr H106 Na13 O108 W14
• Calculated formula: As2 Cr Na13 O99 W14
• SMILES: [W]1234O[W]567(=O)O[W]89(=O)(=O)O[W]%10(=O)([O]28)(=O)O[W]2(O%10)(=O)(=O)[O]1[W]1(=O)(=O)(O2)O[As]2(O9)[O]35[W](O4)(O6)(=O)(O1)=[O][Cr]13([O]=7)([O]=2)[O]=[W]245(=O)O[W]678(=O)O[W]9(O2)(=[O]3)(=O)[O]46[As]2(=[O]1)O[W]1(=O)(=O)(O9)[O]7[W]3(=O)(=O)(O1)O[W]1(=O)(=O)(O3)O[W](O5)(=O)(=O)([O]81)O2.[Na+].O.[Na+].O.O.O.O.[Na+].O.[Na+].O.[Na+].O.O.O.[Na+].O.O.O.O.O.[Na+].O.O.[Na+].O.O.O.O.O.O.O.[Na+].O.[Na+].O.[Na+].O.O.O.[Na+].O.O.O.O.O.O.O.O.[Na+].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: 10.5336 ± 0.0008 Å
• b: 10.9707 ± 0.0009 Å
• c: 21.0169 ± 0.0018 Å
• α: 85.119 ± 0.005°
• β: 77.571 ± 0.004°
• γ: 67.134 ± 0.004°
• Cell volume: 2185.4 ± 0.3 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: 0.0425
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No