Information card for entry 7025002

Structure parameters

• Formula: C26 H16 Fe N10 S4
• Calculated formula: C26 H16 Fe N10 S4
• Title of publication: Two-step spin crossover in the mononuclear iron(II) complex [Fe(II)(L)(2)(NCS)(2)] (L = 2,5-di-(2-pyridyl)-1,3,4-thiadiazole).
• Authors of publication: Klingele, Julia; Kaase, Dominik; Klingele, Marco H.; Lach, Jochen; Demeshko, Serhiy
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 7
• Pages of publication: 1689 - 1691
• a: 22.937 ± 0.005 Å
• b: 8.0205 ± 0.0016 Å
• c: 16.694 ± 0.003 Å
• α: 90°
• β: 110.18 ± 0.03°
• γ: 90°
• Cell volume: 2882.6 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.093
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No