Information card for entry 4318564

Structure parameters

• Formula: C138 H362 N14 Na2 Ni21 O155
• Calculated formula: C128 H48 N14 Na2 Ni21 O149
• SMILES: [Ni]12345[O]6[Ni]78([O]9[Ni]%10%11%126[O]6%13[Ni]%14%15%16%17[O]%18%10[Ni]%10%19%20([O]%21%22[Ni]%23%24%18(OC(=O)CC%22(C(=O)O[Ni]%186%21(OC(=O)CC%13(C(=O)O%18)CC9=O)[O]%14%23)CC(=O)[O]%10[Ni]6([O]1%20)([O]1[Ni]9%10%13([O]%14%18[Ni]%20%21%22%23[O]%259[Ni]9%26([O]%27%28[Ni]%29%30%25(OC(=O)CC%28(C(=O)O[Ni]%25%14%27(OC(=O)CC%18(C(=O)O%25)CC1=O)[O]%20%29)CC(=O)[O]79)[O]1[Ni]79%14(OC(=O)C1(CC(=O)[O]%26%30)CC1=[O][Ni]%18%20%25([O]%26[Ni]%27%28%29([O]71)[O]1[Ni]7(OC(=O)CC1(C(=O)O7)CC%26=O)([O]=C([O]%14%27)CC([O]%229)(C(=O)[O]%10%21)CC(=O)O%23)([O]%29C(=O)CC([O]%20%28)(C(=O)O%18)CC(=O)O%25)[OH2])[OH2])[OH2])([O]48)[O]5%13)[O]36)([OH2])[OH2])[O]1[Ni]345(OC(=O)C1(CC(=O)[O]%19%24)CC1=[O][Ni]678([O]9[Ni]%10%13%14([O]31)[O]1[Ni]3(OC(=O)CC1(C(=O)O3)CC9=O)([O]=C([O]5%10)CC([O]%164)(C(=O)[O]%11%15)CC(=O)O%17)([O]%14C(=O)CC([O]7%13)(C(=O)O6)CC(=O)O8)[OH2])[OH2])[OH2])[O]2%12)([OH2])[OH2].[Na+].O.O.[N+](C)(C)(C)C.[N+](C)(C)(C)C.[N+](C)(C)(C)C.[N+](C)(C)(C)C.[N+](C)(C)(C)C.[N+](C)(C)(C)C.[N+](C)(C)(C)C.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Na+].O.O.[N+](C)(C)(C)C.[N+](C)(C)(C)C.[N+](C)(C)(C)C.[N+](C)(C)(C)C.[N+](C)(C)(C)C.[N+](C)(C)(C)C.[N+](C)(C)(C)C.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Synthesis, Structure, and Magnetic Properties of the Single-Molecule Magnet [Ni21(cit)12(OH)10(H2O)10]16-
• Authors of publication: Stefan T. Ochsenbein; Mark Murrie; Eduard Rusanov; Helen Stoeckli-Evans; Chihiro Sekine; Hans U. Güdel
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 5133 - 5140
• a: 16.5469 ± 0.0011 Å
• b: 18.9571 ± 0.0015 Å
• c: 25.597 ± 0.002 Å
• α: 71.111 ± 0.009°
• β: 89.314 ± 0.009°
• γ: 64.928 ± 0.008°
• Cell volume: 6807.2 ± 1.1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.1045
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 2.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No