Information card for entry 7042935

Structure parameters

• Formula: C134 H168 Fe9 N72 O14 Re6
• Calculated formula: C134 H168 Fe9 N72 O14 Re6
• Title of publication: Modulation of FeII spin crossover effect in the pentadecanuclear {Fe9[M(CN)8]6} (M = Re, W) clusters by facial coordination of tridentate polyamine ligand
• Authors of publication: Chorazy, Szymon; Jan Stanek, Jan; Kobylarczyk, Jedrzej; Ohkoshi, Shin-ichi; Sieklucka, Barbara; Podgajny, Robert
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 17.7888 ± 0.001 Å
• b: 17.8583 ± 0.0009 Å
• c: 29.801 ± 0.0015 Å
• α: 86.306 ± 0.006°
• β: 81.543 ± 0.006°
• γ: 86.298 ± 0.006°
• Cell volume: 9330.2 ± 0.9 ų
• Cell temperature: 240 ± 2 K
• Ambient diffraction temperature: 240 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2736
• Residual factor for significantly intense reflections: 0.1697
• Weighted residual factors for significantly intense reflections: 0.2577
• Weighted residual factors for all reflections included in the refinement: 0.2998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.206
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No