Information card for entry 4506838

Structure parameters

• Common name: [Mn2(adc)2(bpta)2(H2O)2].4H2O.CH3OH
• Formula: C41 H58 Mn2 N6 O15
• Calculated formula: C41 H58 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: 10.1634 ± 0.0003 Å
• b: 17.4564 ± 0.0005 Å
• c: 14.138 ± 0.0004 Å
• α: 90°
• β: 109.696 ± 0.002°
• γ: 90°
• Cell volume: 2361.56 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1241
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1547
• Weighted residual factors for all reflections included in the refinement: 0.1814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No