Information card for entry 4310717

Structure parameters

• Formula: C12 Cl3 Cs7 Mo4 N12 Na4 Se4
• Calculated formula: C12 Cl3.013 Cs7 Mo4 N12 Na4 Se4
• SMILES: 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](C#N)(C#N)(C#N)([Se]23)[Se]45.[Na+].[Cs+].[Cs+].[Cl-].[Cs+].[Cs+].[Na+].[Cl-].[Cs+].[Cl-].[Cs+].[Cs+].[Na+].[Na+]
• 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: 11.5386 ± 0.001 Å
• b: 11.5386 ± 0.001 Å
• c: 28.264 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3258.9 ± 0.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 160
• Hermann-Mauguin space group symbol: R 3 m :H
• Hall space group symbol: R 3 -2"
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No