Information card for entry 7108344

Structure parameters

• Formula: C50 H210 N28 Ni25 O178 P4 W36
• Calculated formula: C50 H188 N28 Ni25 O178 P4 W36
• SMILES: [W]1234(=O)[O]5[Ni]67([OH2])([NH2][C@@H](C[NH2]7)C)[OH]7[Ni]89%10([OH2])[OH]%11[Ni]%12%13([OH2])([NH2]C[C@@H]([NH2]%12)C)[O]8[W]8%12%14(=O)[O]=P%15(O2)[O]29[Ni]957([OH2])[OH]5[Ni]7%16%17([NH2][C@H](C[NH2]%17)C)[O]=C(C)O[Ni]25%17%11[O]2[W]5%11(O8)(O%15)O[Ni]28%15([NH2][C@H](C[NH2]%15)C)[OH]2[Ni]%15%18%19([OH2])[O]%20[W]%21%22(=O)O[W]%23%24(=O)([O]8%18)O[W]8(O%21)(=O)O[W]%18%21(=O)O[W]%25(O%22)(=O)[O]%22[Ni]%26%20([OH2])([NH2][C@H](C[NH2]%26)C)[OH]%15[Ni]%15%20%22([O]%22[W]%26(O%25)(=O)(O%21)[O]=P%21(O%15)[O]%19%23[Ni]2%15%19%23[O]=C(C)O[Ni]2%22([OH]%19%20)([NH2][C@@H](C[NH2]2)C)[O]%23[W]2(=O)(O%21)(O%26)O[W](O8)(O%18)(=O)O[W](O%24)(O2)(=O)[O]%13%15)O[W]28%13O[W]%15%18(=O)O[W]%19%20(=O)(O8)[O]8[Ni]%21%22([OH2])([NH2][C@H](C[NH2]%22)C)[O]%22[Ni]8%23%24([OH2])[OH]8[Ni]%25%26([O]%18%24)([NH2][C@@H](C[NH2]%25)C)[O]=C(C)O[Ni]8%18%24%25[OH]8[Ni]%27%28%22([OH2])[O]%23%18P%18(O%20)=[O][W]%20%22%23(=O)O[W]%29(O%18)(O[W](=O)(O[W](=O)(O%29)(O%15)[O]%24%25)(O2)O[W](=O)(O%13)(O[W](=O)(O%19)([O]2%13)O%15)O%18)([O]%26[Ni]8%19([O]%28%23)([OH2])[NH2]C[C@H]([NH2]%19)C)O[Ni]8%19%23([NH2][C@@H](C[NH2]8)C)[OH]8[Ni]2%15%24([OH2])[O]%19[W]2%15%18(=O)O[W]%13%18(=O)O[W]%13%19%25(=O)[OH]%26[Ni]%28%29%30([NH2][C@H](C[NH2]%30)C)[O]%30[W]%31%32(=O)(O%25)[O]=P(O%19)(O2)[O]2%21[Ni]%19%30([OH]%28[Ni]28%26([O]=C(O%29)C)[O]%23%18)(O[W]28(O3)O[W](=O)(O4)([O]97)O[W](=O)(O%11)([O]%16%17)O[W](O2)(=O)(O5)O[W](O8)(O%14)(=O)O[W](=O)(O1)([O]6%10)O%12)[O]1[W]2(O%31)(=O)O[W]3(=O)(O%32)O[W](O%22)(=O)(O[W](O%13)(O%27)(O3)=O)O[W](O%15)(O2)(=O)[O]%20[Ni]12([OH]%24%19)([OH2])[NH2][C@@H](C[NH2]2)C.[Ni]12([NH2][C@H](C[NH2]1)C)[NH2][C@@H](C[NH2]2)C.O.O.O.O.O.O.O.O.O.O
• Title of publication: Poly(polyoxometalate)s assembled by {Ni6PW9} units: from ring-shaped Ni24-tetramers to rod-shaped Ni40-octamers
• Authors of publication: Ling Huang; Jie Zhang; Lin Cheng; Guo-Yu Yang
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 9658
• a: 20.518 ± 0.003 Å
• b: 23.518 ± 0.003 Å
• c: 27.721 ± 0.005 Å
• α: 90°
• β: 111.402 ± 0.002°
• γ: 90°
• Cell volume: 12454 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0964
• Residual factor for significantly intense reflections: 0.0863
• Weighted residual factors for significantly intense reflections: 0.1896
• Weighted residual factors for all reflections included in the refinement: 0.2008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No