Information card for entry 4506839

Structure parameters

• Common name: [Mn2(adc)(bpta)2(H2O)2]
• Formula: C40 H46 Mn2 N6 O10
• Calculated formula: C40 H46 Mn2 N6 O10
• SMILES: C1c2cccc[n]2[Mn]23([N]1(Cc1cccc[n]21)C(C)(C)C)(OC(=O)C#CC(=O)O[Mn]12([N](Cc4cccc[n]24)(Cc2cccc[n]12)C(C)(C)C)([OH2])OC(=O)C#CC(=O)O3)[OH2]
• Title of publication: Supramolecular Assemblies of Dimanganese Subunits and Water Clusters Organized by Strong Hydrogen Bonding Interactions: Single Crystal to Single Crystal Transformation by Thermal De-/Rehydration Processes
• Authors of publication: Khullar, Sadhika; Mandal, Sanjay K.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 11
• Pages of publication: 5329
• a: 10.114 ± 0.003 Å
• b: 17.397 ± 0.004 Å
• c: 13.435 ± 0.003 Å
• α: 90°
• β: 108.6 ± 0.011°
• γ: 90°
• Cell volume: 2240.5 ± 1 ų
• Cell temperature: 350 ± 2 K
• Ambient diffraction temperature: 350 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1707
• Residual factor for significantly intense reflections: 0.0803
• Weighted residual factors for significantly intense reflections: 0.216
• Weighted residual factors for all reflections included in the refinement: 0.2692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No