Information card for entry 7034773

Structure parameters

• Formula: C134 H268 N14 O75 Tb6 Zn2
• Calculated formula: C104 H148 N14 O45 Tb6 Zn2
• SMILES: [Tb]12345678Oc9c(cc(cc9C(=NO[Tb]9%10%11%12%13%14(Oc%15c(cc(cc%15C(=N=O)C)C)C[N]%14(CC[OH]9)CC[OH]%10)[O]9[Tb]%10%14%15%16%17(O[N]=C(c%18c%19O[Tb]%20%21%22%23%24([OH]CC[N]%24(Cc%19cc(c%18)C)CCO%20)[O]%16=C%16[O]%15[Zn]%15%18%19[O]%20[Tb]%24%25%26([O]%27[Zn]%28%29(OCC[N]%29(Cc%29c%27c(cc(c%29)C)C(=[N]%26O)C)CC[OH]%28)O=C%26[O]%25[Tb]%25%27%28%29(Oc%30c(cc(cc%30C(=[N]O)C)C)C[N]%29(CC[OH]%25)CCO%27)([O]=C([O]6%22)O7)([O]%13=C([O]%12%18)[O]%24%28)O%26)([O]%21%16)([OH]%23)[N](=C(c6c%20c(cc(c6)C)C[N]%19(CCO%15)CCO)C)O)C)(Oc6c(cc(cc6C(=[N]O3)C)C)C[N]%17(CC[OH]%10)CC[OH]%14)[O]4=C9[O]5%11)C)C)C[N]8(CC[OH]1)CCO2.OC
• Title of publication: Magnetic and magnetocaloric properties of an unusual family of carbonate-panelled [LnZn] cages.
• Authors of publication: Sethi, Waqas; Sanz, Sergio; Pedersen, Kasper S.; Sørensen, Mikkel A; Nichol, Gary S.; Lorusso, Giulia; Evangelisti, Marco; Brechin, Euan K.; Piligkos, Stergios
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 22
• Pages of publication: 10315 - 10320
• a: 22.151 ± 0.0003 Å
• b: 29.0764 ± 0.0003 Å
• c: 32.1304 ± 0.0003 Å
• α: 75.8497 ± 0.0008°
• β: 88.084 ± 0.0009°
• γ: 79.2672 ± 0.001°
• Cell volume: 19713.7 ± 0.4 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0962
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1492
• Weighted residual factors for all reflections included in the refinement: 0.1728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No