Information card for entry 4310719

Structure parameters

• Formula: C12 K4 Mo4 N12 Na4 O12 Se4
• Calculated formula: C12 K4 Mo4 N12 Na4 O12.02 Se4
• SMILES: [K+].[K+].C(#N)[Mo]12(C#N)(C#N)[Se]([Mo]34(C#N)(C#N)C#N)[Mo]5(C#N)(C#N)(C#N)[Se]1[Mo]([Se]23)(C#N)(C#N)(C#N)[Se]45.[Na+].O.O.O.O.O.[Na+].O.O.[K+].[K+].O.O.[Na+].O.[Na+].O.O
• Title of publication: Cyanide-Melt Synthesis of Reduced Molybdenum Selenide Clusters
• Authors of publication: Carmela Magliocchi; Xiaobing Xie; Timothy Hughbanks
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 1902 - 1911
• a: 11.744 ± 0.002 Å
• b: 11.849 ± 0.002 Å
• c: 14.331 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1994.2 ± 0.6 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No