Information card for entry 4117871

Structure parameters

• Common name: xwfReMn2
• Formula: C68 H50 Cl4 F12 Mn2 N16 P2 Re
• Calculated formula: C68 H50 Cl4 F12 Mn2 N16 P2 Re
• SMILES: c12cccc[n]1[Mn]134([n]5c(cccc5)C(c5[n]1c(ccc5)C2(c1[n]4cccc1)C)(c1[n]3cccc1)C)[N]#C[Re](Cl)(Cl)(Cl)(Cl)C#[N][Mn]1234[n]5c(cccc5)C(c5[n]2cccc5)(c2[n]1c(ccc2)C(c1cccc[n]41)(c1[n]3cccc1)C)C.[P](F)(F)(F)(F)(F)[F-].C(#N)C.C(#N)C.[P](F)(F)(F)(F)(F)[F-].C(#N)C.C(#N)C
• Title of publication: Slow Magnetic Relaxation Induced by a Large Transverse Zero-Field Splitting in a MnIIReIV(CN)2 Single-Chain Magnet
• Authors of publication: Xiaowen Feng; Junjie Liu; T. David Harris; Stephen Hill; Jeffrey R. Long
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 7521 - 7529
• a: 13.743 ± 0.0015 Å
• b: 21.942 ± 0.002 Å
• c: 12.8569 ± 0.0014 Å
• α: 90°
• β: 107.514 ± 0.002°
• γ: 90°
• Cell volume: 3697.3 ± 0.7 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 8
• 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: 0.0573
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No