Information card for entry 4109492

Structure parameters

• Formula: C132 H348 La20 N36 Ni30 O288
• Calculated formula: C132 H150 La20 N36 Ni30 O216
• SMILES: C12C[NH]3CC4=[O][Ni]563([O]=1)[O]1[La]378([OH2])([O]9[La]%10%11%12%13[O]%14C%15C[NH]%16CC%17[O]%18[La]%19%20%21%22%23[O]%24C%25C[NH]%26CC(=O)O[Ni]%27%24%26([O]=C%24C[NH]%26CC%28=[O][Ni]%29%30%31%26[O]=C%26C[NH]%32CC%33=[O][Ni]%34%32([O]=C%32C[NH]%35CC%36=[O][Ni]%37%35(O2)([O]=C2C[NH]%35CC%38[O]%39[La]%40%41%42%43%44[O]%45C%46C[NH]%47CC(=O)O[Ni]%48%45%47([O]=C%45C[NH]%47CC%49=[O][Ni]%50%51%52%47[O]=C%47C[NH]%53CC%54=[O][Ni]%53(O4)(O%47)([O]4[La]1%47%53%55[O]1C(C[NH]%56CC%57[O]%58[La]%59%60%61%62%63[O]%64C%65C[NH]%66CC(=O)O[Ni]%67%64%66([O]=C%64C[NH]%66CC%68=[O][Ni]%69%70%71%66[O]=C%66C[NH]%72CC%73=[O][Ni]%72([O]=C%72C[NH]%74CC(=[O][Ni]9%74(O%36)(O%72)[O]=%15)O5)(O%66)([O]%10[La]59([O]%64%69)([O]%59%67)([O]=C([O]7%53)O%55)[O]%62N7=[O][La]%10%15%36%53%55[O]%60[Ni]%59%60%62([NH](CC(=[O]%60)O[Ni]1%56%58(O%54)[O]%47%61)CC([O]%10%62)=[O][Ni]1%10%47%54[NH](CC(=O)O1)CC(=[O]%51)[O]%10[La]1%10%51%56([O]=N%58=[O][La]%60%61%62%64%66[O]%41[Ni]%41%67%69([O]=%46)[NH]%46CC(=[O]%67)O[Ni]%67%35%39([O]2[La]2([O]%42%67)([O]=C(O2)O[La]4([O]%45%50)([O]%40%48)([O]%43%58)([O]%52%10)[O]=N(=[O]%63)[O]%55%56)([O]3%37)[O]%34[La]23([O]%24%29)([O]%19%27)([O]=C([O]8%12)O%13)[O]%22N4=[O][La]8%10%12%13%19[O]%20[Ni]%20%22%24([NH](CC(=[O]%22)O[Ni]%14%16%18(O%73)[O]%11%21)CC([O]8%24)=[O][Ni]8%11%14%16[NH](CC(=O)O8)CC(=[O]%70)[O]%11[La]8([O]=7)([O]7C(C[NH]%11CC%18[O]%21[La]%22%24%27%29[O]%34[La]%35%37%39([O]%40[La]%42%43%45([O]%48C%50C[NH]%52CC%55[O]%56[La]%58([O]=4)([O]4C(C[NH]%63CC(=O)O[Ni]4%63([O]=C(C%46)[O]%60%69)([O]=%55)[O]%62%58)=[O]%30)([O]2%31)([O]%43[Ni]%48%52%56(O%28)[O]=C2C[NH]4CC(=[O][Ni]4([O]=C4C[NH]%28CC%30=[O][Ni]%40%28([O]=C%28C[NH]%31CC%40=[O][Ni]%43%31(O%28)([O]=C%28C[NH]%31CC(=[O][Ni]%34%31(O%28)(O%30)[O]=%18)O[Ni]%18%28([NH](CC(O%18)=[O][Ni]7%11%21(O%68)[O]8%24)CC(=[O]%28)O%59)([O]%15%22)[OH2])[O]=C7C[NH]8CC([O]1[Ni]18%11(O%49)[O]=C8C[NH]%15CC(=[O][Ni]%15(O%40)(O8)([O]%61[La]8([O]71)([O]%35%43)([O]%51%11)[O]%39C(=[O]8)O%53)[OH2])O%41)=[O]%47)(O4)[O]=%50)(O2)([O]%10%42)[OH2])O%20)[O]%66N(=[O]3)=[O]%44)[O]%37C(=[O]%45)O%64)([OH2])([OH2])([OH2])[O]%27C(=[O]%29)O%13)=[O]%14)([O]%12%16)([O]5%71)[O]%19N(=[O]9)=[O]%23)[O]=%25)O%33)[O]%36%54)[O]=%65)[OH2])[O]=%57)=[O]6)[OH2])[O]=%38)O%32)(O%26)[OH2])[O]=%17)([OH2])[OH2].C(=O)([O-])[O-].C(=O)([O-])[O-].C(=O)([O-])[O-].C(=O)([O-])[O-].C(=O)([O-])[O-].C(=O)([O-])[O-]
• Title of publication: A Keplerate Magnetic Cluster Featuring an Icosidodecahedron of Ni(II) Ions Encapsulating a Dodecahedron of La(III) Ions
• Authors of publication: Xiang-Jian Kong; Yan-Ping Ren; La-Sheng Long; Zhiping Zheng; Rong-Bin Huang; Lan-Sun Zheng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 7016 - 7017
• a: 29.927 ± 0.003 Å
• b: 29.927 ± 0.003 Å
• c: 39.912 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 30957 ± 8 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1338
• Weighted residual factors for all reflections included in the refinement: 0.1375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No