Information card for entry 7023409

Structure parameters

• Formula: C60 H77 Cl5 Fe5 N15 O46
• Calculated formula: C58 H71 Cl5 Fe5 N14 O45
• Title of publication: Synthesis, structural and magnetic characterisation of iron(II/III), cobalt(II) and copper(II) cluster complexes of the polytopic ligand: N-(2-pyridyl)-3-carboxypropanamide.
• Authors of publication: Russell, Mark E.; Hawes, Chris S.; Ferguson, Alan; Polson, Matthew I. J.; Chilton, Nicholas F.; Moubaraki, Boujemaa; Murray, Keith S.; Kruger, Paul E.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 37
• Pages of publication: 13576 - 13583
• a: 16.2556 ± 0.0002 Å
• b: 22.8571 ± 0.0004 Å
• c: 25.5874 ± 0.0004 Å
• α: 90°
• β: 102.044 ± 0.0015°
• γ: 90°
• Cell volume: 9297.9 ± 0.3 ų
• Cell temperature: 120.02 ± 0.1 K
• Ambient diffraction temperature: 120.02 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.1325
• Residual factor for significantly intense reflections: 0.0998
• Weighted residual factors for significantly intense reflections: 0.3016
• Weighted residual factors for all reflections included in the refinement: 0.325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.195
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No