Information card for entry 7002177

Structure parameters

• Formula: C28 H29 Cl2 Fe N11 O8
• Calculated formula: C28 H29 Cl2 Fe N11 O8
• SMILES: [Fe]1234([n]5ccccc5c5[n]1n(cc5)Cc1n(C)cc[n]21)[n]1ccccc1c1[n]3n(cc1)Cc1n(C)cc[n]41.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC
• Title of publication: Spin-transition in [FeII(L5)2][ClO4]2 [L5 = 2-[3-(2′-pyridyl)pyrazol-1-ylmethyl](1-methylimidazole)]: a further example of coexistence of features typical for disorder and cooperativity
• Authors of publication: Mishra, Vibha; Mishra, Haritosh; Mukherjee, Rabindranath; Codjovi, Epiphane; Linarès, Jorge; Létard, Jean-François; Desplanches, Cédric; Baldé, Chérif; Enachescu, Cristian; Varret, François
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 36
• Pages of publication: 7462 - 7472
• a: 8.638 ± 0.005 Å
• b: 9.241 ± 0.005 Å
• c: 19.902 ± 0.005 Å
• α: 91.673 ± 0.005°
• β: 93.681 ± 0.005°
• γ: 95.246 ± 0.005°
• Cell volume: 1577.8 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.1431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No