Information card for entry 7111999

Structure parameters

• Common name: 3
• Chemical name: (Et4N)2[(triphosRe(CN)3)2(Dy(NO3)3)3]?4CH3CN
• Formula: C112 H130 Dy3 N21 O27 P6 Re2
• Calculated formula: C112 H130 Dy3 N21 O27 P6 Re2
• SMILES: C1#[N][Dy]234567([O]=N8[O]5[Dy]59%10%11%12([N]#C[Re]%13%141(C#[N][Dy]1%15%16%17([O]2N(=[O]6)=[O]%16)([N]#C[Re]26(C#[N]%10)(C#[N]4)[P](c4ccccc4)(c4ccccc4)CC(C)(C[P]2(c2ccccc2)c2ccccc2)C[P]6(c2ccccc2)c2ccccc2)(ON(=[O]%15)=O)([O]%11N(=[O]1)=[O]%12)ON(=[O]%17)=O)[P](c1ccccc1)(c1ccccc1)CC(C)(C[P]%14(c1ccccc1)c1ccccc1)C[P]%13(c1ccccc1)c1ccccc1)([O]=8)(ON(=[O]5)=O)ON(=[O]9)=O)(ON(=[O]3)=O)[O]=[N](=O)O7.[N+](CC)(CC)(CC)CC.CC#N.CC#N.[N+](CC)(CC)(CC)CC.CC#N.CC#N
• Title of publication: Trigonal bipyramidal 5d-4f molecules with SMM behavior
• Authors of publication: Mohamed R. Saber; Kim R. Dunbar
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 2177
• a: 36.167 ± 0.007 Å
• b: 13.819 ± 0.003 Å
• c: 26.339 ± 0.005 Å
• α: 90°
• β: 104.08 ± 0.03°
• γ: 90°
• Cell volume: 12769 ± 5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0814
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No