Information card for entry 7010325

Structure parameters

• Chemical name: Hexakis(O,O'-μ-benzoate)(μ3-oxo)tris(pyridine)triiron(III) perchlorate pyridine solvate
• Formula: C62 H50 Cl Fe3 N4 O17
• Calculated formula: C61.98 H49.98 Cl Fe3 N4.02 O17.02
• Title of publication: Spin frustration and concealed asymmetry: structure and magnetic spectrum of [Fe3O(O2CPh)6(py)3]ClO4·py †
• Authors of publication: Sowrey, Frank E.; Tilford, Claire; Wocadlo, Sigrid; Anson, Christopher E.; Powell, Annie K.; Bennington, Stephen M.; Montfrooij, Wouter; Jayasooriya, Upali A.; Cannon, Roderick D.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 6
• Pages of publication: 862
• a: 13.541 ± 0.003 Å
• b: 13.541 ± 0.003 Å
• c: 19.136 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3038.7 ± 1.2 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 6
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.1241
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No