Information card for entry 7013704

Structure parameters

• Formula: C32 H74 Mn4 N4 O24
• Calculated formula: C32 H74 Mn4 N4 O24
• SMILES: C(=O)(C)[O-].[N]123CC[OH][Mn]43([OH]CC1)([O](CC2)[Mn]123([N]5(CC[O]2[Mn]267([N](CC[OH]2)(CC[OH]6)CC[O]7[Mn]26([O]1CC5)([N](CC[O]42)(CCO)CC[O]36)OC(=O)C)[OH2])CCO)OC(=O)C)[OH2].O.C(=O)(C)[O-].O
• Title of publication: Synthesis, structure and magnetism of new single molecule magnets composed of MnII2MnIII2 alkoxo-carboxylate bridged clusters capped by triethanolamine ligands.
• Authors of publication: Wittick, Lisa M.; Murray, Keith S.; Moubaraki, Boujemaa; Batten, Stuart R.; Spiccia, Leone; Berry, Kevin J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2004
• Journal issue: 7
• Pages of publication: 1003 - 1011
• a: 8.3931 ± 0.0001 Å
• b: 10.8348 ± 0.0001 Å
• c: 13.4395 ± 0.0001 Å
• α: 72.638 ± 0.001°
• β: 86.768 ± 0.001°
• γ: 86.597 ± 0.001°
• Cell volume: 1163.46 ± 0.02 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections included in the refinement: 0.0695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No