Information card for entry 7034772

Structure parameters

• Formula: C141 H297 N14 O83 Sm6 Zn2
• Calculated formula: C110 H173 N14 O52 Sm6 Zn2
• SMILES: [Sm]1234567Oc8c(cc(cc8C(=[NH+]O[Sm]89%10%11%12%13Oc%14c(cc(cc%14C(=[NH+]O[Sm]%14%15%16%17%18%19%20Oc%21c(cc(cc%21C(=[NH+]O[Sm]%21%22%23%24(Oc%25c(cc(cc%25C(=[NH+]O)C)C)CN(CC[OH]%21)CCO%22)([O]%17C(=[O]%11%16)[O]%12%23)[O]%11[Zn]%12%16%17[O]%21[Sm]%22%23%25([O]%26[Zn]%27%28([OH]CC[N]%28(Cc%28c%26c(cc(c%28)C)C(=[N]%25O)C)CCO%27)[O]=C%25[O]%23[Sm]%23%26%27(Oc%28c(cc(cc%28C(=[NH+]O)C)C)CN(CC[OH]%23)CC[OH]%26)([O]%24=C%11[O]%22%27)([O]=C([O]5%18)O%19)O%25)([O]3=C([O]49)[O]%10%16)([OH]6)[N](=C(c3c%21c(cc(c3)C)C[N]%17(CCO%12)CCO)C)O)C)C)C[N]%20(CCO%14)CC[OH]%15)C)C)C[N]%13(CCO)CCO8)C)C)C[N]7(CCO1)CC[OH]2.OC.OC.OC.O.OC.OC.OC.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: 20.7294 ± 0.0004 Å
• b: 22.2218 ± 0.0004 Å
• c: 25.3356 ± 0.0004 Å
• α: 71.849 ± 0.0009°
• β: 88.2919 ± 0.0009°
• γ: 63.464 ± 0.0009°
• Cell volume: 9839.2 ± 0.3 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: 0.0724
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No