Information card for entry 7020957

Structure parameters

• Formula: C4 H40 Cr2 Dy4 N2 O42 S6
• Calculated formula: C4 H40 Cr2 Dy4 N2 O42 S6
• SMILES: O=S(=O)([O-])O[Dy]1234([O]=S5(O[Dy]678([O]=S(O2)(=O)O[Cr]29%10%11[O]%12%13[Cr]%14%15(O5)([OH]1[Dy]1%12([O]=S(O[Dy]%13(OS(=O)(=O)[O-])([O]=S(O1)(=O)O2)([OH]6%10)([OH2])([OH]7%15)[OH2])(=O)O%14)([OH]3%11)([OH2])([OH2])[OH2])[O]489)([OH2])([OH2])[OH2])=O)([OH2])[OH2].C1C[NH2+]CC[NH2+]1.O.O
• Title of publication: A {Cr2Dy4} compressed octahedron: the first sulfate-based single-molecule magnet.
• Authors of publication: Xiang, Hua; Lu, Wen-Guan; Zhang, Wei-Xiong; Jiang, Long
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 4
• Pages of publication: 867 - 870
• a: 11.29 ± 0.0004 Å
• b: 12.5406 ± 0.0004 Å
• c: 14.0595 ± 0.0005 Å
• α: 90°
• β: 107.116 ± 0.004°
• γ: 90°
• Cell volume: 1902.43 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0471
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0541
• Weighted residual factors for all reflections included in the refinement: 0.0608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No