Information card for entry 7034771

Structure parameters

• Formula: C134 H270 Gd6 N43 O79 Zn2
• Calculated formula: C106 H158 Gd6 N15 O51 Zn2
• SMILES: [Gd]1234567Oc8c(cc(cc8C(=[NH+]O[Gd]89%10%11%12%13%14Oc%15c(cc(cc%15C(=[NH+]O[Gd]%15%16%17%18%19%20%21Oc%22c(cc(cc%22C(=[NH+]O[Gd]%22%23%24%25%26(Oc%27c(cc(cc%27C(=[NH+]O)C)C)C[N]%26(CCO%22)CCO%23)([O]%18C(=[O]%12%17)[O]%13%24)[O]%12[Zn]%13%17%18[O]%22[Gd]%23%24%26([O]%27[Zn]%28%29([OH]CC[N]%29(Cc%29c%27c(cc(c%29)C)C(=[N]%26O)C)CCO%28)[O]=C%26[O]%24[Gd]%24%27%28%29(Oc%30c(cc(cc%30C(=[NH+]O)C)C)C[N]%29(CC[OH]%24)CC[OH]%27)([O]%25=C%12[O]%23%28)([O]=C([O]5%19)O%20)O%26)([O]3=C([O]4%10)[O]%11%17)([OH]6)[N](=C(c3c%22c(cc(c3)C)C[N]%18(CCO%13)CCO)C)O)C)C)C[N]%21(CCO%15)CC[OH]%16)C)C)C[N]%14(CC[OH]8)CC[OH]9)C)C)C[N]7(CC[OH]1)CC[OH]2.O=N(=O)[O-].OC.OC.OC.O
• 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: 20.6864 ± 0.0003 Å
• b: 22.1669 ± 0.0004 Å
• c: 25.2175 ± 0.0004 Å
• α: 71.9252 ± 0.0014°
• β: 88.2848 ± 0.0012°
• γ: 63.8427 ± 0.0017°
• Cell volume: 9789.5 ± 0.3 ų
• Cell temperature: 120 ± 2 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: 0.0746
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No