Information card for entry 4109721

Structure parameters

• Formula: C94 H98 Mn N10 O28 Rh2
• Calculated formula: C94 H98 Mn N10 O28 Rh2
• SMILES: O.C(=C\c1ccc(N(C)C)cc1)/c1cc[n+](cc1)C.c1cc(cc[n+]1C)/C=C/c1ccc(N(C)C)cc1.C1(=O)C(=O)O[Rh]23(OC(=O)C(=O)O2)(OC(=O)C(=[O]3)O[Mn]OC2C(=O)O[Rh]34(OC(=O)C(=O)O3)(OC(=O)C(=O)O4)[O]=2)O1.N(C)(c1ccc(cc1)C=O)C.O.c1cc(cc[n+]1C)/C=C/c1ccc(N(C)C)cc1.c1cc(cc[n+]1C)/C=C/c1ccc(N(C)C)cc1.N(C)(C)c1ccc(cc1)C=O
• 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: 38.937 ± 0.003 Å
• b: 48 ± 0.004 Å
• c: 9.5196 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 17792 ± 2 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: 0.0703
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No