Information card for entry 7044175

Structure parameters

• Formula: C77.33 H85.6 Fe1.54 N16.67 Ni7.46 O26.8
• Calculated formula: C60 H58 Fe1.54053 N8 Ni7.46027 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: 25.4547 ± 0.0004 Å
• b: 25.4547 ± 0.0004 Å
• c: 25.6338 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 16609.2 ± 0.5 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 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: 0.0712
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1712
• Weighted residual factors for all reflections included in the refinement: 0.1842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No