Information card for entry 7016898

Structure parameters

• Common name: [Fe(II)(NCSe)2(DDE)2]
• Chemical name: [Fe(II)(NCSe)2(DDE)2]
• Formula: C44 H56 Fe N18 Se2
• Calculated formula: C44 H36 Fe N18 Se2
• Title of publication: A temperature-dependent order-disorder and crystallographic phase transition in a 0D Fe(ii) spin crossover compound and its non-spin crossover Co(ii) isomorph.
• Authors of publication: Ross, Tamsyn M.; Moubaraki, Boujemaa; Wallwork, Kia S.; Batten, Stuart R.; Murray, Keith S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 39
• Pages of publication: 10147 - 10155
• a: 20.925 ± 0.002 Å
• b: 13.954 ± 0.001 Å
• c: 17.605 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5140.4 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1264
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.2109
• Weighted residual factors for all reflections included in the refinement: 0.259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No