Information card for entry 7102004

Structure parameters

• Formula: C66 H114 Mn8 N24 O32
• Calculated formula: C56 H74 Mn8 N24 O22
• SMILES: C[OH][Mn]12([N](=N#N)[Mn]345[O]6[Mn]78([N]1=N#N)([N](=C(c1ccccc1O7)C)O5)[O]([Mn]1579[O]%10[Mn]%11%12([N](=C(c%13c(cccc%13)O%11)C)[O]89)O[N]8=C(c9c(cccc9)O[Mn]%108([N]([Mn]([N]1=N#N)([OH]C)([OH]C)([OH]C)[N]%12=N#N)=N#N)O[N]5=C(c1c(cccc1)O7)C)C)[N]1=C(c5c(cccc5)O[Mn]61([N]2=N#N)O[N]3=C(c1c(cccc1)O4)C)C)([OH]C)[OH]C.OC.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: 11.698 ± 0.002 Å
• b: 12.608 ± 0.003 Å
• c: 17.019 ± 0.003 Å
• α: 76.05 ± 0.03°
• β: 82.03 ± 0.03°
• γ: 75.41 ± 0.03°
• Cell volume: 2349.4 ± 0.9 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.1203
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.0574
• Weighted residual factors for all reflections included in the refinement: 0.0574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.2266
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No