Information card for entry 7053799

Structure parameters

• Common name: beta-[Fe(sal2-trien)][Ni(dmit)2]
• Chemical name: beta-(N,N'-3,6-diazaoctane-1,8-diylbis(salicylidenealdiminato))-iron(iii) bis(2-thioxo-1,3-dithiole-4,5-dithiolato)-nickel
• Formula: C26 H24 Fe N4 Ni O2 S10
• Calculated formula: C26 H24 Fe N4 Ni O2 S10
• SMILES: [Fe]12345[N](=Cc6c(O4)cccc6)CC[NH]1CC[NH]2CC[N]3=Cc1ccccc1O5.[Ni]12(SC3SC(=S)SC=3S1)SC1SC(=S)SC=1S2
• 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: 17.5888 ± 0.0014 Å
• b: 10.7316 ± 0.0008 Å
• c: 17.7742 ± 0.0012 Å
• α: 90°
• β: 101.342 ± 0.009°
• γ: 90°
• Cell volume: 3289.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0635
• Weighted residual factors for all reflections included in the refinement: 0.067
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No