Information card for entry 4320558

Structure parameters

• Formula: C56 H108 Ge Mo6 O50 S8 Se8
• Calculated formula: C56 H108 Ge Mo6 O50 S8 Se8
• SMILES: c1(ccc(cc1)C)S(=O)(=O)[O-].c1(S(=O)(=O)[O-])ccc(cc1)C.[OH2][Mo]1234([OH2])([OH2])[Mo]567([OH2])([OH2])([OH2])[Mo]81([OH2])([OH2])([Se]25)([Se]4[Ge]12([Se]36)([Se]3[Mo]456([OH2])([OH2])([OH2])[Mo]9%103([OH2])([OH2])([OH2])[Mo]4([OH2])([OH2])([OH2])([Se]59)([Se]16)[Se]2%10)[Se]78)[OH2].S(=O)(=O)([O-])c1ccc(cc1)C.S(=O)(=O)(c1ccc(cc1)C)[O-].O.O.O.O.c1(ccc(cc1)C)S(=O)(=O)[O-].c1(ccc(cc1)C)S(=O)(=O)[O-].S(=O)(=O)(c1ccc(cc1)C)[O-].S(=O)(=O)(c1ccc(cc1)C)[O-].O.O.O.O
• Title of publication: Preparation, Structure, and Reactivity of Ge-Containing Heterometallic Cube Derivatives of [M3E4(H2O)9]4+ (M = Mo, W; E = S, Se)
• Authors of publication: Mi-Sook Seo; Vladimir P. Fedin; Maxim N. Sokolov; Rita Hernandez-Molina; Achim Sokolowski; Mark R. J. Elsegood; William Clegg; A. Geoffrey Sykes
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 6115 - 6122
• a: 12.3558 ± 0.0005 Å
• b: 34.0069 ± 0.0013 Å
• c: 11.9249 ± 0.0005 Å
• α: 90°
• β: 92.437 ± 0.002°
• γ: 90°
• Cell volume: 5006.1 ± 0.3 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 7
• 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: 0.0778
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.0762
• Goodness-of-fit parameter for all reflections included in the refinement: 0.873
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No