Information card for entry 7017755

Structure parameters

• Formula: C78.5 H55 Cl5 F12 Fe2 N24 O13 S10
• Calculated formula: C78.5 H55 Cl5 F12 Fe2 N24 O13 S10
• Title of publication: Synthesis and mononuclear complexes of the bis-bidentate ligand 2,5-di(2-pyridyl)-1,3,4-thiadiazole (dptd): spin crossover in [Fe(II)(dptd)2(NCSe)2] and [Fe(II)(dptd)2(NCBH3)2]·H2O.
• Authors of publication: Klingele, Julia; Kaase, Dominic; Klingele, Marco H.; Lach, Jochen
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 4
• Pages of publication: 1397 - 1406
• a: 12.0592 ± 0.0003 Å
• b: 14.1817 ± 0.0003 Å
• c: 14.9586 ± 0.0003 Å
• α: 87.863 ± 0.001°
• β: 84.648 ± 0.001°
• γ: 72.495 ± 0.001°
• Cell volume: 2429 ± 0.09 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: 0.077
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No