Information card for entry 2300108

Structure parameters

• Common name: tris(2-Picolylamine)-iron(ii) chloride ethanol solvate
• Chemical name: tris(2-Picolylamine)-iron(ii) chloride ethanol solvate
• Formula: C40 H60 Cl4 Fe2 N12 O2
• Calculated formula: C40 H60 Cl4 Fe2 N12 O2
• SMILES: [Fe]123([n]4c(C[NH2]3)cccc4)([NH2]Cc3[n]1cccc3)[NH2]Cc1[n]2cccc1.[Cl-].[Cl-].CCO
• Title of publication: The LIESST state of [Fe(pic)~3~]Cl~2~.EtOH ‒ the superstructure under continuous irradiation
• Authors of publication: Kusz, Joachim; Schollmeyer, Dieter; Spiering, Hartmunt; Gütlich, Philipp
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2005
• Journal volume: 38
• Journal issue: 3
• Pages of publication: 528 - 536
• a: 21.608 ± 0.0018 Å
• b: 21.6945 ± 0.0014 Å
• c: 11.395 ± 0.004 Å
• α: 90 ± 0.005°
• β: 117.33 ± 0.03°
• γ: 90 ± 0.005°
• Cell volume: 4745 ± 2 ų
• Cell temperature: 118 ± 2 K
• Ambient diffraction temperature: 118 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1468
• Residual factor for significantly intense reflections: 0.0851
• Weighted residual factors for significantly intense reflections: 0.2121
• Weighted residual factors for all reflections included in the refinement: 0.2539
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Duplicate of: 2300097
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No