Information card for entry 4120774

Structure parameters

• Common name: MnDASPC-Mo(CN)7-Needle
• Formula: C31 H49 Mn2 Mo N22 O12
• Calculated formula: C31 H37 Mn2 Mo N22 O12
• SMILES: C([Mo](C#[N][Mn]1234([n]5c(cccc5C(C)=[N]1NC(N)=[O]3)C(C)=[N]2NC(N)=[O]4)[OH2])(C#N)(C#N)(C#N)(C#N)C#N)#[N][Mn]1234([n]5c(cccc5C(C)=[N]1NC(N)=[O]3)C(C)=[N]2NC(N)=[O]4)[OH2].CC#N.O.O.O.O.O.O
• Title of publication: A Single-Molecule Magnet Based on Heptacyanomolybdate with the Highest Energy Barrier for a Cyanide Compound
• Authors of publication: Kun Qian; Xing-Cai Huang; Chun Zhou; Xiao-Zeng You; Xin-Yi Wang; Kim R. Dunbar
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 13302 - 13305
• a: 10.3117 ± 0.0018 Å
• b: 10.9226 ± 0.0012 Å
• c: 22.299 ± 0.002 Å
• α: 86.906 ± 0.002°
• β: 89.002 ± 0.003°
• γ: 74.499 ± 0.002°
• Cell volume: 2416.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1405
• Weighted residual factors for all reflections included in the refinement: 0.1412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No