Information card for entry 7013706

Structure parameters

• Formula: C30 H64 Cl2 Mn4 N4 O24
• Calculated formula: C30 H62 Cl2 Mn4 N4 O24
• SMILES: C1[OH][Mn]23456OCC[N]3(C1)CC[O]4[Mn]1347[O]82CC[N]1(CC[O]7[Mn]1279([N](CC[OH]1)(CCO2)CC[O]7[Mn]128([N](CC[O]491)(CC[O]62)CCO)[O]=C(CC)O5)[O]=C(CC)O3)CCO.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=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: 11.222 ± 0.002 Å
• b: 14.736 ± 0.003 Å
• c: 14.876 ± 0.003 Å
• α: 90°
• β: 112.16 ± 0.03°
• γ: 90°
• Cell volume: 2278.3 ± 0.9 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.2247
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1587
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No