Information card for entry 7111998

Structure parameters

• Common name: 2
• Chemical name: (Et4N)2[(triphosRe(CN)3)2(Tb(NO3)3)3]?4CH3CN
• Formula: C112 H130 N21 O27 P6 Re2 Tb3
• Calculated formula: C112 H130 N21 O27 P6 Re2 Tb3
• SMILES: C1#[N][Tb]234567([O]=N8[O]5[Tb]59%10%11%12([N]#C[Re]%13%141(C#[N][Tb]1%15%16%17([O]3N(=[O]7)=[O]%17)([N]#C[Re]37(C#[N]5)(C#[N]4)[P](c4ccccc4)(c4ccccc4)CC(C[P]7(c4ccccc4)c4ccccc4)(C)C[P]3(c3ccccc3)c3ccccc3)([O]9N(=[O]1)=[O]%10)([O]=N(=O)O%15)ON(=[O]%16)=O)[P](c1ccccc1)(CC(C[P]%14(c1ccccc1)c1ccccc1)(C)C[P]%13(c1ccccc1)c1ccccc1)c1ccccc1)([O]=8)(ON(=[O]%11)=O)ON(=[O]%12)=O)(ON(=[O]2)=O)[O]=N(=O)O6.[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: 36.149 ± 0.007 Å
• b: 13.737 ± 0.003 Å
• c: 26.215 ± 0.005 Å
• α: 90°
• β: 103.85 ± 0.03°
• γ: 90°
• Cell volume: 12639 ± 5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0675
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1301
• Weighted residual factors for all reflections included in the refinement: 0.1473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No