Information card for entry 4306368

Structure parameters

• Formula: C93 H72 As3 Cl2 Mn3 N21 O7 Zn2
• Calculated formula: C93 H72 As3 Cl2 Mn3 N21 O7 Zn2
• SMILES: [O]12[Mn]3456[N]([Zn]7(Cl)[N](=N#N)[Mn]891([N]([Zn](Cl)([N]3=N#N)[N](=N#N)[Mn]12([N]7=N#N)([N](=Cc2ccccc2O1)O5)O[N]8=Cc1ccccc1O9)=N#N)O[N]4=Cc1ccccc1O6)=N#N.c1ccc([As+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1(ccccc1)[As+](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[As+](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Single-Molecule-Magnet Behavior and Spin Changes Affected by Crystal Packing Effects
• Authors of publication: Patrick L. Feng; Changhyun Koo; John J. Henderson; Motohiro Nakano; Stephen Hill; Enrique del Barco; David N. Hendrickson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 8610 - 8612
• a: 20.282 ± 0.003 Å
• b: 20.282 ± 0.003 Å
• c: 83.734 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 29830 ± 8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1496
• Weighted residual factors for all reflections included in the refinement: 0.1532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No