Information card for entry 7016578

Structure parameters

• Formula: C6 H54 Mn2 Na2 O59 W8
• Calculated formula: C6 Mn2 Na2 O59 W8
• SMILES: C(#[O])[Mn]12(C#[O])([O]3[W]45(=O)(=O)O[W]67(=O)(=O)O[W]893([O]5[W](=O)(=O)([O]14)(O[W]1(=O)(=O)(O[W]34(=O)(=O)[O]5[W]%10(=O)(O1)(O6)[O]1[W](=O)(=O)([O]3[Mn]51(C#[O])(C#[O])C#[O])(O7)[O]4%10)O8)[O]29)=O)C#[O].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.[Na+].O.O.O.O.O.O.O.O.O.O
• Title of publication: Novel octatungstate-supported tricarbonyl metal derivatives: {[H(2)W(8)O(30)][M(CO)(3)](2)}(8-) (M = Mn(I) and Re(I)).
• Authors of publication: Niu, Jingyang; Yang, Linping; Zhao, Junwei; Ma, Pengtao; Wang, Jingping
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 33
• Pages of publication: 8298 - 8300
• a: 9.6124 ± 0.0008 Å
• b: 12.1841 ± 0.001 Å
• c: 14.0241 ± 0.0011 Å
• α: 71.523 ± 0.001°
• β: 87.454 ± 0.001°
• γ: 71.141 ± 0.001°
• Cell volume: 1471.1 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1016
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1823
• Weighted residual factors for all reflections included in the refinement: 0.2061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No