Information card for entry 7031079

Structure parameters

• Formula: C64 H88 Cl2 Gd6 N16 O32
• Calculated formula: C64 H80 Cl2 Gd6 N16 O30
• SMILES: c12[n]3c(ccc2)C2=N[N]4=Cc5c(O[Gd]6784([O]2[Gd]249%103([O]3C1=N[N]1=Cc%11c([O]%12[Gd]%13%14%15%16([N](N=C%17[O]%15[Gd]%15%18%19%20([OH]2[Gd]2%21([O]=CO%20)(OC=[O]6)([O]=CN(C)C)([N](=Cc6c(cccc6)[O]72)N=C(c2[n]%15c%17ccc2)[O]%18%21)[OH]89)([OH]4[Gd]31%12([O]=CO%10)([OH]%14%19)([O]=CO%16)[O]=CN(C)C)[OH2])=Cc1c(O%13)cccc1)([O]=CN(C)C)[O]=CN(C)C)cccc%11)[OH2])([O]=CN(C)C)[O]=CN(C)C)cccc5.[Cl-].O.[Cl-].O
• Title of publication: Synthesis, crystal structure and study of magnetocaloric effect and single molecular magnetic behaviour in discrete lanthanide complexes.
• Authors of publication: Adhikary, Amit; Sheikh, Javeed Ahmad; Biswas, Soumava; Konar, Sanjit
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 24
• Pages of publication: 9334 - 9343
• a: 13.942 ± 0.004 Å
• b: 16.159 ± 0.004 Å
• c: 20.385 ± 0.006 Å
• α: 90°
• β: 103.577 ± 0.014°
• γ: 90°
• Cell volume: 4464 ± 2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1518
• Weighted residual factors for all reflections included in the refinement: 0.1616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No