Information card for entry 7013160

Structure parameters

• Common name: Tetrakis(mu-2- phenylbutyrate)bis(hydoridotris(pyrazolyl)borate) digadolinium(iii)
• Chemical name: Tetrakis(μ-2-phenylbutyrate)bis(hydoridotris(pyrazolyl)borate) digadolinium(III)
• Formula: C58 H66 B2 Gd2 N12 O8
• Calculated formula: C58 H42 B2 Gd2 N12 O8
• Title of publication: Synthesis, X-ray structures and NIR chiroptical properties of a series of dinuclear lanthanide(iii) complexes [Ln2{�-(S- or RS-pba)}4(HBpz3)2]; novel configurational chirality due to non-bonding Ln?O interactionsElectronic supplementary information (ESI) available: ORTEP views of [Ln2{�-(RS-pba)}4(HBpz3)2] (Ln = Yb, Dy, Gd or Nd) and [Dy2{�-(S-pba)}4(HBpz3)2]; NIR and CD spectra of [Ln2{�-(S-pba)}4(HBpz3)2] (Ln = Ho, Dy or Nd); MCD spectra of [Ln2{�-(RS-pba)}4(HBpz3)2] (Ln = Ho, Dy or Nd). See http://www.rsc.org/suppdata/dt/b3/b304928k/
• Authors of publication: Subhan, Md. Abdus; Suzuki, Takayoshi; Fuyuhiro, Akira; Kaizaki, Sumio
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 19
• Pages of publication: 3785
• a: 11.61 ± 0.003 Å
• b: 12.185 ± 0.003 Å
• c: 12.622 ± 0.003 Å
• α: 80.72 ± 0.02°
• β: 68.804 ± 0.017°
• γ: 65.78 ± 0.019°
• Cell volume: 1518.1 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0568
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No