Information card for entry 4334900

Structure parameters

• Formula: C28 H21.2 Cl2.8 Fe N10 O0.6 S2 Se2
• Calculated formula: C28 H21.2 Cl2.8 Fe N10 O0.6 S2 Se2
• Title of publication: Thermal Spin Crossover and LIESST Effect Observed in Complexes [Fe(LCh)2(NCX)2] [LCh= 2,5-Di(2-Pyridyl)-1,3,4-Chalcadiazole; Ch = O, S, Se; X = S, Se, BH3]
• Authors of publication: Julia Klingele; Dominic Kaase; Maximilian Schmucker; Yanhua Lan; Guillaume Chastanet; Jean-François Létard
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 6000 - 6010
• a: 7.5704 ± 0.0002 Å
• b: 9.2523 ± 0.0003 Å
• c: 12.5256 ± 0.0004 Å
• α: 90.506 ± 0.002°
• β: 105.465 ± 0.002°
• γ: 103.219 ± 0.002°
• Cell volume: 820.89 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No