Information card for entry 7250000

Structure parameters

• Common name: Seahorse
• Chemical name: [{Ni(cyclen)}2Cr12NiF18(O2CtBu)24]
• Formula: C176.77 H307.77 Cr12 F18 N12.44 Ni3 O49
• Calculated formula: C176.77 H307.77 Cr12 F18 N12.446 Ni3 O49
• Title of publication: Structural Characterisation and Dynamics of a Paramagnetic {Cr12Ni3} Seahorse in Non-Crystalline Phases
• Authors of publication: Geue, Niklas; Hicks, Emily; Lockyer, Selena; Nawaz, Selina; Churchill, Olivia; Whitehead, George F. S.; Timco, Grigore A.; Burton, Neil A.; Barran, Perdita; Winpenny, Richard E. P.
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2024
• a: 19.7601 ± 0.0004 Å
• b: 24.4796 ± 0.0005 Å
• c: 26.5191 ± 0.0005 Å
• α: 109.178 ± 0.002°
• β: 95.52 ± 0.002°
• γ: 103.904 ± 0.002°
• Cell volume: 11544.3 ± 0.5 ų
• Cell temperature: 99.98 ± 0.1 K
• Ambient diffraction temperature: 99.98 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0964
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1822
• Weighted residual factors for all reflections included in the refinement: 0.2032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No