Information card for entry 2310008

Structure parameters

• Formula: C7 H16 Cu Mn N2 O11
• Calculated formula: C7 H16 Cu Mn N2 O11
• SMILES: [Cu]123([OH2])OC4C(O[Mn]([O]=4)([OH2])[OH2])=[N]2CCC[N]3=C2C(O1)=[O][Mn]1(O2)([OH2])([OH2])[O]=C2C(O1)=[N]1[Cu]3(O2)(OC(=O)C([O-])=[N]3CCC1)[OH2].O.O.O.O
• Title of publication: Experimental determination of spin-dependent electron density by joint refinement of X-ray and polarized neutron diffraction data
• Authors of publication: Deutsch, Maxime; Claiser, Nicolas; Pillet, Sébastien; Chumakov, Yurii; Becker, Pierre; Gillet, Jean-Michel; Gillon, Béatrice; Lecomte, Claude; Souhassou, Mohamed
• Journal of publication: Acta Crystallographica Section A
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: 675 - 686
• a: 12.7158 ± 0.0003 Å
• b: 21.352 ± 0.0005 Å
• c: 5.1745 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1404.92 ± 0.07 ų
• Cell temperature: 10 ± 5 K
• Ambient diffraction temperature: 10 ± 5 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0599
• Weighted residual factors for all reflections included in the refinement: 0.0615
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No