Information card for entry 4332967

Structure parameters

• Formula: C56 H128 Ni2 O60 S8 Se8 W6
• Calculated formula: C56 Ni2 O60 S8 Se8 W6
• SMILES: S(=O)(=O)(c1ccc(cc1)C)[O-].S(=O)(=O)(c1ccc(cc1)C)[O-].S(=O)(=O)(c1ccc(cc1)C)[O-].S(=O)(=O)([O-])c1ccc(cc1)C.[W]12345([W]6789([W]%10%111([Ni]1%1226([Se]37[Ni]2367%131[W]1%14%15%16([W]%17%182([W]31([OH2])([OH2])([OH2])([Se]7%17)([Se]%13%15)[Se]%16%18)([OH2])([OH2])([OH2])[Se]%126%14)([OH2])([OH2])[OH2])([Se]8%10)[Se]4%11)([OH2])([OH2])([OH2])[Se]59)([OH2])([OH2])[OH2])([OH2])([OH2])[OH2].O.O.O.O.O.O.O.O.O.S(=O)(=O)(c1ccc(cc1)C)[O-].S(=O)(=O)(c1ccc(cc1)C)[O-].S(=O)(=O)(c1ccc(cc1)C)[O-].S(=O)(=O)(c1ccc(cc1)C)[O-].O.O.O.O.O.O.O.O.O
• Title of publication: Synthesis and Structure of Nickel-Containing Cuboidal Clusters Derived from [W3Se4(H2O)9]4+. Site-Differentiated Substitution at the Nickel Site in the Series [W3NiQ4(H2O)10]4+(Q = S, Se)
• Authors of publication: Hernández-Molina, Rita; Sokolov, Maxim N.; Clausen, Maria; Clegg, William
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 26
• Pages of publication: 10567 - 10575
• a: 11.6936 ± 0.0006 Å
• b: 14.7813 ± 0.0007 Å
• c: 16.4159 ± 0.0008 Å
• α: 77.827 ± 0.002°
• β: 84.375 ± 0.002°
• γ: 82.585 ± 0.002°
• Cell volume: 2743.1 ± 0.2 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No