Information card for entry 4304552

Structure parameters

• Formula: C102 H249 N39 Ni21 O246 Pr20
• Calculated formula: C102 H120 N39 Ni21 O246 Pr20
• SMILES: C1C2=[O][Pr]345678([OH2])[O]9[Pr]%10%11%12%13%14[O]%15C%16C[NH]%17CC%18=[O][Ni]%19%20%21([OH2])[NH]%22CC(=O)[O]%19[Pr]%19%23%24%25%26%27([OH2])[OH]%21[Pr]%21%28%29%30%31%32%33[O]%18[Ni]%15%17([O]=C9C[OH]6)([OH]%13%29)[O]=C6C[NH]9[Ni]%13%15([O]6%21)([O]=C(C%22)[O]%20%28)[O]6C(C9)=[O][Ni]9%17%18%20[NH]%21CC%22[O]9[Pr]9%28%29%34([O]=NO%12)[O]%12C(=[O]%18)C[OH][Pr]%18%35%36%37%38%12([OH2])[O]=C%12C[NH]%39CC%40[O]%41[Pr]%42%43%44%45%46%47%48[O]%49C(=[O][Ni]%39%41(O%12)([O]=%22)[OH]%29%46)C[NH]%12CC%22=[O][Pr]%29%39%41%46%50%51([OH2])[O]%52C(=O)C[NH]%53CC(=[O]%13)[O]%13[Ni]%54%52%53([OH2])[OH]%29[Pr]6%13([OH]%30%15)([O]%17C(C%21)=[O]%54)([O]%41=C(C(=[O]%46)O%26)[O]%25%32)([OH]9%20)([OH]%33)[O]=N9=[O]%51[Pr]6%13%15%17([O]9%45)[O]9C%20C[NH]%21CC%25=[O][Ni]%26%29%30([OH2])[NH]%32CC(=O)[O]%26[Pr]%26%41%45%46%51%52([OH2])[O]=C%53C[NH]%54CC(=[O][Ni]%49%12(O%22)([O]=%20)[OH]6%42)[O]%48[Ni]6%54([O]=%40)(O%53)[O]=C%12C[NH]%20CC%22=[O][Ni]%40%42%48([OH2])[NH](CC(=O)[O]%18%40)CC%18=[O][Ni]%40%49%53%54[NH]%55CC%56=[O][Ni]%57%58%59%60[NH]%61CC%62=[O][Ni]%63%64%65([OH2])[NH](CC(=O)[O]7%63)CC(=[O]%53)[O]%64[Pr]7%53%63%64([O]%57%62)([O]%40%56)([OH]8%65)[O]=N(=[O]3%10)[O]%11[Pr]38%10%11%40%56%57[O]%62C%65C[NH]1[Ni]%62(O2)([O]=%16)([OH]3%14)[O]=C1C[NH]2CC(=[O]%19)O[Ni]32%14([O]1%10)[O]=C1C[NH]2CC%10=[O][Ni]%16%19%62([OH2])[NH]%66CC(=O)[O]%16[Pr]%16%67%68%69%70%71([OH2])[OH]%62[Pr]%62%72%73%74%75%76%77[O]%10[Ni]2%10%78([O]1[Pr]1([O]%23C(C[OH]%27)=[O]%10)([O]%24=N(=[O]%31)[O]1%11)([O]=NO%13)([OH]%73%78)[OH]3%40)[O]=C1C[NH]2CC3=[O][Ni]9%10%21([O]=C(C[OH]%50)[O]%39%17)[O]%25[Pr]9%11([O]3[Ni]2([O]1%62)([O]=C(C%32)[O]%29%11)([O]=C(C%66)[O]%19%72)[OH]9%74)([OH]%15%10)([OH]%30%26)([O]%45=C(C(=[O]%46)O%70)[O]%69%76)([OH]%77)[O]=N1=[O]%51[Pr]23([O]%12[Ni]9%10%20([O]=C(C[OH]%52)[O]2%41)[O]%22[Pr]([O]%36=C(C(=[O]5)[O]%37)[O]47)([OH]%53)([O]=N(=[O]%34%38)[O]%28%47)([O]%49C(C%55)=[O]%10)([O]%42%18)([OH]39)([OH]%54%64)[OH]%35%48)([O]=NO[Pr]23([O]%58C(C%61)=[O][Ni]45([O]=%65)([NH](CC(=[O]%16)O4)CC([O]5%56)=[O]%14)[OH]83)([O]%67C(C[OH]%71)=[O]%59)([O]%68=N(=[O]%75)[O]2%57)[OH]%60%63)([OH]6%44)[O]1%43.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Dual Shell-like Magnetic Clusters Containing NiII and LnIII (Ln = La, Pr, and Nd) Ions
• Authors of publication: Xiang-Jian Kong; Yan-Ping Ren; La-Sheng Long; Zhiping Zheng; Gary Nichol; Rong-Bin Huang; Lan-Sun Zheng
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 2728 - 2739
• a: 21.6766 ± 0.0014 Å
• b: 21.6766 ± 0.0014 Å
• c: 36.176 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 14721 ± 2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.1246
• Residual factor for significantly intense reflections: 0.098
• Weighted residual factors for significantly intense reflections: 0.2057
• Weighted residual factors for all reflections included in the refinement: 0.2229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.179
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No