Information card for entry 7114974

Structure parameters

• Formula: C72 H93 N18 Ni9 O32.5
• Calculated formula: C72 H84 N18 Ni9 O32.5
• Title of publication: Reactivity in polynuclear transition metal chemistry as a means to obtain high-spin molecules: substitution of µ4-OH‒ by η1,µ4-N3‒ increases nine times the ground-state S value of a nonanuclear nickel(ii) cage
• Authors of publication: Papaefstathiou, Giannis S.; Escuer, Albert; Vicente, Ramon; Font-Bardia, Merce; Solans, Xavier; Perlepes, Spyros P.
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 23
• Pages of publication: 2414
• a: 17.841 ± 0.008 Å
• b: 17.841 ± 0.008 Å
• c: 14.008 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4459 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 85
• Hermann-Mauguin space group symbol: P 4/n :2
• Hall space group symbol: -P 4a
• Residual factor for all reflections: 0.0666
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No