Information card for entry 4506840

Structure parameters

• Common name: [Mn2(adc)(bpta)2(H2O)2].4H2O
• Formula: C40 H54 Mn2 N6 O14
• Calculated formula: C40 H54 Mn2 N6 O14
• 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].O.O.O.O
• 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: 10.0763 ± 0.0004 Å
• b: 17.5648 ± 0.0006 Å
• c: 13.3931 ± 0.0005 Å
• α: 90°
• β: 106.351 ± 0.002°
• γ: 90°
• Cell volume: 2274.55 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1234
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1506
• Weighted residual factors for all reflections included in the refinement: 0.1808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No