Information card for entry 4336548

Structure parameters

• Formula: C72 H58 I8 Mo6 O12 P2
• Calculated formula: C72 H58 I8 Mo6 O12 P2
• SMILES: [I-]12[Mo]345678(C#CC(=O)OC)[I-]9[Mo]%10%11%12%13%145([I-]3[Mo]35%15%168%14([I-]8[Mo]%14%17%18%12%15([I-]%12[Mo]16%168%17([I]45)(C#CC(=O)OC)[Mo]279%13%18%12([I]%11%14)C#CC(=O)OC)([I]%103)C#CC(=O)OC)C#CC(=O)OC)C#CC(=O)OC.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Alkynyl Complexes of High-Valence Clusters. Synthesis and Luminescence Properties of [Mo6I8(C\τbCC(O)OMe)6]2-, the First Complex with Exclusively Organometallic Outer Ligands in the Family of Octahedral {M6X8} Clusters
• Authors of publication: Maxim N. Sokolov; Maxim A. Mikhailov; Konstantin A. Brylev; Alexander V. Virovets; Cristian Vicent; Nikolay B. Kompankov; Noboru Kitamura; Vladimir P. Fedin
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 12477 - 12481
• a: 11.534 ± 0.0007 Å
• b: 13.0467 ± 0.0009 Å
• c: 13.4417 ± 0.0008 Å
• α: 87.947 ± 0.002°
• β: 88.88 ± 0.001°
• γ: 76.016 ± 0.002°
• Cell volume: 1961.4 ± 0.2 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 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: 0.0972
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No