Information card for entry 4309017

Structure parameters

• Formula: C54 H68 Mo3 O26 P2 S4
• Calculated formula: C54 H40 Mo3 O26 P2 S4
• SMILES: [Mo]123(S[Mo]45(S[Mo]6(S1)([S]24)([OH2])OC(=O)C(=O)O6)([OH2])OC(=O)C(=O)O5)([OH2])OC(=O)C(=O)O3.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Cluster Oxalate Complexes [M3(μ3-Q)(μ2-Q2)3(C2O4)3]2- and [Mo3(μ3-Q)(μ2-Q)3(C2O4)3(H2O)3]2- (M = Mo, W; Q = S, Se): Mechanochemical Synthesis and Crystal Structure
• Authors of publication: Maxim N. Sokolov; Artyom L. Gushchin; Dmitrii Yu. Naumov; Olga A. Gerasko; Vladimir P. Fedin
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 2431 - 2436
• a: 14.8766 ± 0.0007 Å
• b: 14.5692 ± 0.0005 Å
• c: 30.5265 ± 0.0013 Å
• α: 90°
• β: 102.976 ± 0.008°
• γ: 90°
• Cell volume: 6447.4 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0777
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No