Information card for entry 4329047

Structure parameters

• Formula: C55 H98 Mn3 N12 O13
• Calculated formula: C55 H98 Mn3 N12 O13
• SMILES: [Mn]1234([O]5[Mn]6([O]=C(C(C)(C)C)O1)(OC(C(C)(C)C)=[O]2)([O]=C(C(C)(C)C)O[Mn]5([O]=C(C(C)(C)C)O6)(OC(C(C)(C)C)=[O]3)([O]=C(C(C)(C)C)O4)[N]12CN3CN(C2)CN(C1)C3)[N]12CN3CN(C1)CN(C2)C3)[N]12CN3CN(C1)CN(C2)C3.Cc1ccccc1
• Title of publication: Cluster-Based Networks: 1D and 2D Coordination Polymers Based on {MnFe~2~(μ~3~-O)}-Type Clusters
• Authors of publication: Galina M. Dulcevscaia; Irina G. Filippova; Manfred Speldrich; Jan van Leusen; Victor Ch. Kravtsov; Svetlana G. Baca; Paul Kögerler; Shi-Xia Liu; Silvio Decurtins
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 5110 - 5117
• a: 12.3263 ± 0.0009 Å
• b: 20.8656 ± 0.0015 Å
• c: 24.9857 ± 0.0017 Å
• α: 90°
• β: 94.876 ± 0.001°
• γ: 90°
• Cell volume: 6403 ± 0.8 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No