Information card for entry 4506837

Structure parameters

• Common name: [Mn2(adc)2(bpta)2(H2O)2].5H2O
• Formula: C40 H56 Mn2 N6 O15
• Calculated formula: C40 H56 Mn2 N6 O15
• 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: 10.2166 ± 0.0008 Å
• b: 17.526 ± 0.0013 Å
• c: 14.1908 ± 0.0011 Å
• α: 90°
• β: 109.618 ± 0.004°
• γ: 90°
• Cell volume: 2393.5 ± 0.3 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: 0.0912
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.2082
• Weighted residual factors for all reflections included in the refinement: 0.2263
• 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