Information card for entry 7025054

Structure parameters

• Formula: C78.5 H85 Br2 Cl3 Mn6 N14 O14.5
• Calculated formula: C78.5 H79 Br2 Cl3 Mn6 N14 O14.49
• Title of publication: High nuclearity manganese(iii) compounds containing phenol-pyrazole ligands: the influence of the ligand on the core geometry
• Authors of publication: Viciano-Chumillas, Marta; de Ruiter, Graham; Tanase, Stefania; Smits, Jan M. M.; de Gelder, René; Mutikainen, Ilpo; Turpeinen, Urho; de Jongh, L. Jos; Reedijk, Jan
• Journal of publication: Dalton Transactions
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 20
• Pages of publication: 4991
• a: 14.589 ± 0.002 Å
• b: 28.014 ± 0.004 Å
• c: 24.429 ± 0.004 Å
• α: 90°
• β: 103.478 ± 0.016°
• γ: 90°
• Cell volume: 9709 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0948
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1416
• Weighted residual factors for all reflections included in the refinement: 0.1595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No