Information card for entry 7102003

Structure parameters

• Formula: C84 H114 Mn8 N24 O32
• Calculated formula: C84 H114 Mn8 N24 O32
• SMILES: [O]12[Mn]345[N]([Mn]6([N]([Mn]72([N](=Cc2c(ccc8ccccc28)O7)O5)([OH]C)O[N]2[Mn]1(O[N]4=Cc1c(ccc4ccccc14)O3)([N]6=N#N)Oc1ccc3ccccc3c1C=2)=N#N)([OH]C)([OH]C)[OH]C)=N#N.CO.CO.CO.CO.CO
• Title of publication: Turning up the spin, turning on single-molecule magnetism: from S = 1 to S = 7 in a [Mn(8)] cluster via ligand induced structural distortion.
• Authors of publication: Milios, Constantinos J; Inglis, Ross; Vinslava, Alina; Prescimone, Alessandro; Wernsdorfer, Wolfgang; Parsons, Simon; Perlepes, Spyros P; Christou, George; Brechin, Euan K
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 26
• Pages of publication: 2738 - 2740
• a: 13.8273 ± 0.0003 Å
• b: 15.3275 ± 0.0003 Å
• c: 15.5166 ± 0.0004 Å
• α: 111.658 ± 0.001°
• β: 109.892 ± 0.001°
• γ: 102.612 ± 0.001°
• Cell volume: 2642.14 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No