Information card for entry 7019671

Structure parameters

• Formula: C24 H103 N15 Ni12 O99 P2 W18
• Calculated formula: C20 H55 N11 Ni12 O93 P2 W18
• SMILES: C1C(=O)O[Ni]234([NH]1CC(=O)O3)[OH]1[Ni]356([NH2]CC[NH3+])[OH]7[Ni]89%10%11[OH]%12[Ni]%13%14%15%16[O]%17C%18C[NH]%19CC(=O)O[Ni]%207%17%19[O]6[W]67(=O)O[W]%17%19(=O)([O]25)O[W]25%21(=O)[O]4[Ni]4%221([NH2]CC[NH3+])[O]38P(=[O]%17)(O[W]138(=O)[O]%11[Ni]%11%17([NH](CC(=O)O%11)CC%11[O]%17[Ni]%17%23%24%12[O]%12%14P%14%25=[O][W]%26%27(=O)(O%15)O[W]%15%28(=O)[O]%16[Ni]%16%29([NH2]CC[NH2]%29)([O]=%18)[OH]%13[Ni]%13%18%12([OH2])[O]%16[W]%12(O%15)(=O)O[W]%15%16(=O)O[W](O%27)(O%28)(=O)O[W]%27(=O)(O[W](O%26)(O%23)(=O)(O[W]%23(=O)([O]%24[Ni]%24([NH2]CC[NH2]%24)([O]=%11)([OH]%17%13)[O]%18[W](O%14)(O%12)(O%23)(O%15)=O)O%27)O%25)O%16)([OH]%104)[O]%22[W](O2)(O1)(=O)O[W]1(=O)(O[W](O%19)(O7)(=O)O[W](=O)(O[W]([O]9%20)(O6)(=O)O8)(O3)O1)O%21)O5.[Ni]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2]
• Title of publication: Assembly of an undeca-nuclear nickel substituted POM through polycarboxylate ligand.
• Authors of publication: Zheng, Yun-Yun; Wen, Ru; Kong, Xiang-Jian; Long, La-Sheng; Huang, Rong-Bin; Zheng, Lan-Sun
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 33
• Pages of publication: 9871 - 9875
• a: 38.794 ± 0.008 Å
• b: 20.94 ± 0.004 Å
• c: 17.201 ± 0.003 Å
• α: 90°
• β: 105.63 ± 0.03°
• γ: 90°
• Cell volume: 13456 ± 5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.1194
• Residual factor for significantly intense reflections: 0.0885
• Weighted residual factors for significantly intense reflections: 0.2325
• Weighted residual factors for all reflections included in the refinement: 0.2516
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No