Information card for entry 7210401

Structure parameters

• Common name: [Mn2(tpa)2(fumarate)2].8H2O
• Formula: C44 H56 Mn2 N8 O16
• Calculated formula: C44 H52 Mn2 N8 O16
• SMILES: C1c2cccc[n]2[Mn]234([n]5c(C[N]12Cc1[n]3cccc1)cccc5)OC(=O)C=CC(=O)O[Mn]123([n]5c(C[N]1(Cc1cccc[n]31)Cc1[n]2cccc1)cccc5)OC(=O)C=CC(=O)O4.O.O.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: 20.877 ± 0.005 Å
• b: 14.366 ± 0.003 Å
• c: 16.576 ± 0.004 Å
• α: 90°
• β: 106.014 ± 0.003°
• γ: 90°
• Cell volume: 4778.5 ± 1.9 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: 0.0724
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No