Information card for entry 2206562

Structure parameters

• Chemical name: Pentakis(tetraethylammonium) diaqua-μ~4~-malonato-tetramalonatodi-μ~3~-oxo-di-μ-oxo- tetraoxopotassiumdimolybdenum dihydrate acetonitrile disolvate
• Formula: C59 H120 K Mo4 N7 O30
• Calculated formula: C59 H120 K Mo4 N7 O30
• SMILES: [Mo]1234(OC(=[O][Mo]45(O1)(O2)(=O)OC(=O)CC(=O)O5)CC1=[O][Mo]245(O[Mo]56(O1)(O2)(=O)OC(=O)CC(=O)O6)(=O)OC(=O)CC(=O)O4)(=O)OC(=O)CC(=O)O3.[K+].O.O.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.N#CC.N#CC
• Title of publication: Pentakis(tetraethylammonium) diaqua-μ~4~-malonato-tetramalonatodi-μ~3~-oxo-di-μ-oxo-tetraoxopotassiumtetramolybdenum acetonitrile disolvate
• Authors of publication: Klausmeyer, Kevin K.; Yaklin, Marsha M.; Adrian, Rafael A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: m1607 - m1609
• a: 10.6052 ± 0.0006 Å
• b: 24.2012 ± 0.0016 Å
• c: 30.778 ± 0.002 Å
• α: 90°
• β: 97.592 ± 0.004°
• γ: 90°
• Cell volume: 7830.2 ± 0.9 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0519
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes