Information card for entry 4326009

Structure parameters

• Chemical name: [K(2,2,2-crypt)]2[Mn@Pb12]*1.5en
• Formula: C57 H120 K3 Mn N9 O18 Pb12
• Calculated formula: C57 H120 K3 Mn N9 O18 Pb12
• Title of publication: A Highly Distorted Open-Shell Endohedral Zintl Cluster: [Mn@Pb12]3-
• Authors of publication: Binbin Zhou; Tobias Krämer; Amber L. Thompson; John E. McGrady; José M. Goicoechea
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 8028 - 8037
• a: 17.373 ± 0.003 Å
• b: 23.275 ± 0.005 Å
• c: 50.436 ± 0.012 Å
• α: 90°
• β: 109.82 ± 0.03°
• γ: 90°
• Cell volume: 19186 ± 8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.09
• Residual factor for significantly intense reflections: 0.0732
• Weighted residual factors for significantly intense reflections: 0.1929
• Weighted residual factors for all reflections included in the refinement: 0.2175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No