Information card for entry 4109722

Structure parameters

• Formula: C94 H98 Fe2 Mn N10 O28
• Calculated formula: C94 H98 Fe2 Mn N10 O28
• Title of publication: Polyfunctional Inorganic-Organic Hybrid Materials: An Unusual Kind of NLO Active Layered Mixed Metal Oxalates with Tunable Magnetic Properties and Very Large Second Harmonic Generation
• Authors of publication: Elena Cariati; Roberto Macchi; Dominique Roberto; Renato Ugo; Simona Galli; Nicola Casati; Piero Macchi; Angelo Sironi; Lapo Bogani; Andrea Caneschi; Dante Gatteschi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 9410 - 9420
• a: 39.406 ± 0.003 Å
• b: 48.573 ± 0.004 Å
• c: 9.4673 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 18121 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0849
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.1441
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No