Information card for entry 7226543

Structure parameters

• Chemical name: [Mn2(4-Apha)4(H2O)2].2H2O
• Formula: C28 H36 Mn2 N8 O12
• Calculated formula: C28 H36 Mn2 N8 O12
• SMILES: c1(ccc(cc1)N)C1NO[Mn]23([O]=1)([OH2])[O]=C(c1ccc(N)cc1)N[O]2[Mn]12([O]=C(c4ccc(cc4)N)NO1)([O]=C(c1ccc(N)cc1)N[O]32)[OH2].O.O
• Title of publication: Temperature-induced single-crystal-to-single-crystal transformation of a binuclear Mn(II) complex into a 1D chain polymer
• Authors of publication: Jiang, Peng; Peng, Fen; Chen, Yanmei
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 10.5089 ± 0.0011 Å
• b: 7.7759 ± 0.0008 Å
• c: 20.04 ± 0.002 Å
• α: 90°
• β: 93.658 ± 0.002°
• γ: 90°
• Cell volume: 1634.3 ± 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: 0.0356
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No