Information card for entry 7044176

Structure parameters

• Formula: C77.33 H85.6 Fe1.19 N16.67 Ni7.81 O26.8
• Calculated formula: C60 H58 Fe1.1904 N8 Ni7.8096 O26
• Title of publication: Site preferences in hetero-metallic [Fe9-xNix] clusters: a combined crystallographic, spectroscopic and theoretical analysis
• Authors of publication: Georgopoulou, Anastasia N.; Al-Ameed, Karrar; Boudalis, Athanassios; Anagnostopoulos, Dimitrios F.; Psycharis, Vassilis; McGrady, John E.; Sanakis, Yiannis; Raptopoulou, Catherine P.
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 25.4102 ± 0.0005 Å
• b: 25.4102 ± 0.0005 Å
• c: 25.5493 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 16496.6 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 126
• Hermann-Mauguin space group symbol: P 4/n n c
• Hall space group symbol: -P 4a 2bc
• Residual factor for all reflections: 0.08
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1852
• Weighted residual factors for all reflections included in the refinement: 0.1969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No