Information card for entry 7013161

Structure parameters

• Common name: Tetrakis(mu-2- phenylbutyrate)bis(hydoridotris(pyrazolyl)borate) diholmium(iii)
• Chemical name: Tetrakis(μ-2-phenylbutyrate)bis(hydoridotris(pyrazolyl)borate) diholmium(III)
• Formula: C58 H64 B2 Ho2 N12 O8
• Calculated formula: C58 H64 B2 Ho2 N12 O8
• SMILES: [BH]12n3ccc[n]3[Ho]345([n]6n1ccc6)([n]1n2ccc1)[O]=C([C@@H](CC)c1ccccc1)O[Ho]12([O]=C([C@H](CC)c6ccccc6)O3)(OC(=[O]5)[C@@H](CC)c3ccccc3)([O]=C(O4)[C@H](CC)c3ccccc3)[n]3cccn3[BH](n3ccc[n]13)n1ccc[n]21
• 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: 11.587 ± 0.003 Å
• b: 12.207 ± 0.004 Å
• c: 12.622 ± 0.003 Å
• α: 80.31 ± 0.03°
• β: 68.43 ± 0.02°
• γ: 66.11 ± 0.02°
• Cell volume: 1517.6 ± 0.8 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: 0.0998
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1322
• Weighted residual factors for all reflections included in the refinement: 0.1523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No