Information card for entry 7053803

Structure parameters

• Chemical name: (N,N'-3,6-diazaoctane-1,8-diylbis(salicylidenealdiminato))-iron(iii) bis(2-thioxo-1,3-dithiole-4,5-dithiolato)-nickel, acetone solvate
• Formula: C29 H30 Fe N4 Ni O3 S10
• Calculated formula: C29 H30 Fe N4 Ni O3 S10
• SMILES: [Fe]12345[N](=Cc6c(O4)cccc6)CC[NH]1CC[NH]2CC[N]3=Cc1ccccc1O5.[Ni]12(SC3SC(=S)SC=3S2)SC2SC(=S)SC=2S1.C(=O)(C)C
• Title of publication: Polymorphism and its effects on the magnetic behaviour of the [Fe(sal2-trien)][Ni(dmit)2] spin-crossover complex
• Authors of publication: Faulmann, Christophe; Szilágyi, Petra Á.; Jacob, Kane; Chahine, Joe; Valade, Lydie
• Journal of publication: New Journal of Chemistry
• Year of publication: 2009
• Journal volume: 33
• Journal issue: 6
• Pages of publication: 1268
• a: 11.929 ± 0.0015 Å
• b: 12.08 ± 0.0016 Å
• c: 16.541 ± 0.002 Å
• α: 111.183 ± 0.016°
• β: 76.94 ± 0.016°
• γ: 115.272 ± 0.014°
• Cell volume: 2002.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0837
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1439
• Weighted residual factors for all reflections included in the refinement: 0.1535
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No