Information card for entry 7036731

Structure parameters

• Formula: C8 H28 Mn Na5 O24
• Calculated formula: C8 H28 Mn Na5 O24
• SMILES: [C@@H]1(C(=O)[O-])O[Mn]234(O[C@H]1C(=O)O2)OC([C@@H]([C@H](C(=O)[O-])O4)O3)=O.[Na+].O.O.O.O.O.O.[Na+].[Na+].O.O.O.O.O.O.[Na+].[Na+]
• Title of publication: A high-pressure crystallographic and magnetic study of Na5[Mn(l-tart)2]·12H2O (l-tart = l-tartrate).
• Authors of publication: Craig, Gavin A.; Woodall, Christopher H.; McKellar, Scott C.; Probert, Michael R.; Kamenev, Konstantin V.; Moggach, Stephen A.; Brechin, Euan K.; Parsons, Simon; Murrie, Mark
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 42
• Pages of publication: 18324 - 18328
• a: 19.7638 ± 0.0018 Å
• b: 6.621 ± 0.003 Å
• c: 9.5007 ± 0.0009 Å
• α: 90°
• β: 113.677 ± 0.005°
• γ: 90°
• Cell volume: 1138.6 ± 0.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Ambient diffracton pressure: 2290 kPa
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for all reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.0567
• Weighted residual factors for all reflections included in the refinement: 0.0579
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0006
• Diffraction radiation wavelength: 0.4859 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No