Information card for entry 7106080

Structure parameters

• Formula: C28 H266 Mn14 N14 Na4 O255 W48
• Calculated formula: C12 Mn14 N6 Na4 O227 W48
• SMILES: [Mn]12345[O]=[W]67(O[W]89%10%11O[W]%12%13%14(O[W]%15%16%17(=O)O[W]%18%19%20(=O)O[W]%21(=O)(O%15)([O]%16%18)O[W]%15(O%12)(=O)(O[W]%12%16%18(O[W]%22(O%21)(O%19)(=O)O[W]%19%21(O%12)(=O)O[W]%12(O%20)(=O)(=O)O[W](O%17)(=O)(O%13)([O]%12[W]([O]%14%15)([O]%16%22%19)(O%21)(O%18)O8)=[O][Mn]8%12([O]=9)[OH][Mn]9%13%14([O]=[W]%15%16%17%18O[W]%19%20%21(=[O]8)=[O][Mn]8%22%23%24[O]%21[W]%21%25%26%27[O]%15%20[W]%15(O%19)(O%21)(=[O][Na]%19([O]=%10)([O]6[Na]([OH2])([OH2])([OH2])[OH2]%19)[OH2])=[O][Mn]6%10([O]7%11)([O]%129)[O]1[Mn]179([O]=%15)[O]%10[Mn]%10%11%12([O]26)[O]%13[W]26(=[O]%14)(=O)O[W]%13%14%15([O]%11[Mn]%11([O]%16[W]%16%19(=[O][Mn]%20%21%28[O]=[W]%29%30%31(O[W]%32%33%34(=O)O[W]%35%36%37(=O)O[W]%38(=O)(O%32)([O]%33%35)O[W]%32%33(O[W]%35(O%34)(=O)(O%29)[O]%33[W]%29%33%34([O]%31[W](O%37)(O[W]%31%37(O[W]%39(O%38)(O%36)(=O)O[W](O%32)(=O)(O%31)([O]%29%37%39)O%34)(=O)O%33)(=O)(=O)O%30)O[W]%29%30(O%35)(O[W]%31%32(=O)(=O)[O]%33[Na]([OH2])([OH2])([OH2])[OH2][Na]%33([O]=%29)([O]=[W]%29(O%16)([O]%17%26%19)(O%18)=[O][Mn]%16%17%18([O]%30%31)[O]%28[Mn]%19([OH]%21)([O]=%27)([OH2])[O]%21[Mn]%26%27%28%30[O]%17[Mn]%17%31%33([O]=%32)[O]%16[Mn]%16([O]=%29)([O]%18%26)([O]=[W]%18(=[O]%17)([O]%27%33%16)(=O)O[W]%16%17%26(O[W]%27(=O)(=[O]%31)(O[W]%29%31(O[W]%32%21(=[O]%19)(=O)O[W]([O]%22%28)([O]%29%32)(=[O]%23)(=O)O[W]%19([O]%16[W](=[O]%24)(O%18)(O%19)(=O)O%26)(O%31)(=O)O%17)(=O)[O]%30%27)=O)=O)[OH]8)[OH2])=[O]%20)(=O)=O)=O)(=[O]%11)O%25)([OH]9)([O]=%14)[O]=[W]89%11(O[W](=[O]3)(=[O]1)([O]57%10)(=O)O[W]13(O[W]5(=O)(=[O]4)(O[W](O2)([O]6%13)(=O)([O]%125)O[W](O%15)([O]81)(=O)(O9)O3)=O)(O%11)=O)=O)=O)[OH2])=O)=O)=O)(=O)=O.[NH2+](C)C.[NH2+](C)C.[NH2+](C)C.[NH2+](C)C.O.O.O.O.O.O.O.O.O.O.O.O.[NH2+](C)C.[NH2+](C)C.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: {Mn14W48} Aggregagte: the Perspective of Isopolyanions as Ligands l oop_
• Authors of publication: Xikui Fang Marshall Luban
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 3066
• a: 13.222 ± 0.0012 Å
• b: 22.045 ± 0.002 Å
• c: 22.708 ± 0.002 Å
• α: 84.881 ± 0.002°
• β: 80.521 ± 0.002°
• γ: 79.599 ± 0.002°
• Cell volume: 6409.2 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1324
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.1552
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No