Information card for entry 2019614

Structure parameters

• Chemical name: <i>catena</i>-Poly[di-μ~3~-acetato-κ^6^<i>O</i>:<i>O</i>:<i>O</i>'-tetra-μ~2~-acetato-κ^4^<i>O</i>:<i>O</i>;κ^4^<i>O</i>:<i>O</i>'-diaquabis(pyridine-κ<i>N</i>)trimanganese(II)]
• Formula: C22 H32 Mn3 N2 O14
• Calculated formula: C22 H32 Mn3 N2 O14
• SMILES: [Mn]1234(OC(C)=[O][Mn]([O]1C(C)O)([O]3C(=O)C)([OH2])[n]1ccccc1)OC(C)=[O][Mn]1([O]4C(=O)C)([OH2])([n]3ccccc3)[O]=C(C)[O]3[Mn]4([OH2])([n]5ccccc5)([O]=C([O]21)C)OC(C)=[O][Mn]123([O]4C(=O)C)OC(C)=[O][Mn]([O]1C(=O)C)([O]2C(=O)C)([OH2])[n]3ccccc3
• Title of publication: A candidate for a single-chain magnet: [Mn~3~(OAc)~6~(py)~2~(H~2~O)~2~]~<i>n~</i> (OAc is acetate and py is pyridine)
• Authors of publication: Caballero-Jiménez, Judith; Reyes Ortega, Yasmi; Bernès, Sylvain; Escudero, Roberto
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 8
• a: 8.1153 ± 0.0002 Å
• b: 9.0404 ± 0.0002 Å
• c: 10.0759 ± 0.0002 Å
• α: 83.16 ± 0.001°
• β: 81.994 ± 0.001°
• γ: 77.423 ± 0.001°
• Cell volume: 711.43 ± 0.03 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0218
• Residual factor for significantly intense reflections: 0.0196
• Weighted residual factors for significantly intense reflections: 0.0551
• Weighted residual factors for all reflections included in the refinement: 0.0565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes