Information card for entry 7210400

Structure parameters

• Common name: [Mn2(tpa)2(adc)2].6H2O
• Formula: C44 H48 Mn2 N8 O14
• Calculated formula: C44 H44 Mn2 N8 O14
• SMILES: c12C[N]34Cc5cccc[n]5[Mn]54([n]4c(C3)cccc4)([n]1cccc2)OC(=O)C#CC(=O)O[Mn]123([n]4c(C[N]1(Cc1[n]3cccc1)Cc1[n]2cccc1)cccc4)OC(=O)C#CC(=O)O5.O.O.O.O.O.O
• Title of publication: Structural diversity of the encapsulated water clusters in the 3D supramolecular assemblies: a cyclic quasi-planar hexamer of water constructed through strong hydrogen bonding interactions
• Authors of publication: Khullar, Sadhika; Mandal, Sanjay K.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 34
• Pages of publication: 6652
• a: 19.8422 ± 0.0006 Å
• b: 13.8805 ± 0.0004 Å
• c: 17.235 ± 0.0005 Å
• α: 90°
• β: 101.477 ± 0.001°
• γ: 90°
• Cell volume: 4651.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0305
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No