Information card for entry 7210402

Structure parameters

• Common name: [Mn2(tpa)2(succinate)2].6H2O
• Formula: C44 H56 Mn2 N8 O14
• Calculated formula: C44 H52 Mn2 N8 O14
• SMILES: c1cccc2[n]1[Mn]134([n]5c(cccc5)C[N]3(C2)Cc2[n]4cccc2)OC(=O)CCC(=O)O[Mn]234([n]5ccccc5C[N]2(Cc2[n]4cccc2)Cc2[n]3cccc2)OC(=O)CCC(=O)O1.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: 19.7966 ± 0.0015 Å
• b: 13.7795 ± 0.0011 Å
• c: 17.1799 ± 0.0013 Å
• α: 90°
• β: 101.871 ± 0.003°
• γ: 90°
• Cell volume: 4586.2 ± 0.6 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: 0.047
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 0.919
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No