Information card for entry 7028751

Structure parameters

• Chemical name: (1-{6-[1,1-di(pyridin-2-yl)ethyl]pyridin-2-yl}-N,N- dimethylmethanamine)bis(thiocyanato-κN)iron(II)‒[D~2~]dichloromethane(1/1)
• Formula: C23 H22 Cl2 D2 Fe N6 S2
• Calculated formula: C23 H22 Cl2 D2 Fe N6 S2
• SMILES: c12cccc3C4(C)c5cccc[n]5[Fe]([n]23)([n]2ccccc42)([N](C1)(C)C)(N=C=S)N=C=S.C([2H])([2H])(Cl)Cl
• Title of publication: Bulk spin-crossover in the complex [FeL(NCS)2] of a tris(pyridyl)ethane-derived N4-ligand-a temperature-dependent crystallographic study.
• Authors of publication: Wiedemann, Dennis; Grohmann, Andreas
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 6
• Pages of publication: 2406 - 2417
• a: 9.144 ± 0.0002 Å
• b: 12.7087 ± 0.0004 Å
• c: 22.2852 ± 0.0007 Å
• α: 90°
• β: 107.386 ± 0.003°
• γ: 90°
• Cell volume: 2471.41 ± 0.13 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0463
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No