Information card for entry 7044177

Structure parameters

• Formula: C77.33 H85.6 Fe9 N16.67 Ni0 O26.8
• Calculated formula: C60 H58 Fe9 N8 O26
• SMILES: c1cccc2C34[O]56[Fe]789%10%11%12[O]%13%14C%15%16c%17cccc[n]%17[Fe]%17%18%19%20[O]48[Fe]48([n]%21ccccc3%21)([O]3%11C%11%21c%22cccc[n]%22[Fe]%22%23%246[O]=C(C)O[Fe]65%13([n]12)[OH]1%23[Fe]25([O]=C(C)O%22)([n]%13ccccc%13C%13(c%22cccc[n]%22[Fe]%22%23([O]7%13[Fe]3([n]3ccccc%113)([O]=C(C)O%22)(OC(C)=[O]4)[OH]%208%23)([O]%10%16%17)[O]=C(C)O%19)[O]92[Fe]%141([n]1ccccc%151)([O]=C(C)O5)OC(C)=[O]6)[O]%12%21%24)[O]=C(C)O%18
• 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: 25.6264 ± 0.0005 Å
• b: 25.6264 ± 0.0005 Å
• c: 25.3002 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 16615 ± 0.6 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 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: 0.2477
• Residual factor for significantly intense reflections: 0.2074
• Weighted residual factors for significantly intense reflections: 0.4505
• Weighted residual factors for all reflections included in the refinement: 0.4775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.567
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No