Information card for entry 7021986

Structure parameters

• Formula: C94 H196 Dy8 N2 O47 P6
• Calculated formula: C94 H196 Dy8 N2 O47 P6
• SMILES: [Dy]123456([OH]CC(C)C)[O]7[Dy]89%10%11([O]%12[Dy]%13%14%15%16%17([O]8P8([O]%14[Dy]%14%18%19%20([OH2])([O]%13[Dy]%13%21%22([O]=P%23(O[Dy]%24%25([O]=P(O%13)([O]%18%21)C(C)(C)C)([O]%14%23)([O]%20C(=[O]%19)C(C)(C)C)([O]=C(O%24)C(C)(C)C)OC(=[O]%25)C(C)(C)C)C(C)(C)C)([O]=C(O%15)C(C)(C)C)([O]%17C(=[O]%16)C(C)(C)C)OC(=[O]%22)C(C)(C)C)[O]=P%12([O]9[Dy]9%12%137([OH2])([O]1P(=[O][Dy]17%14(OP(=[O]2)([O]91)C(C)(C)C)([O]=C(O7)C(C)(C)C)(OC(=[O]%14)C(C)(C)C)[O]%12C(=[O]%13)C(C)(C)C)(O5)C(C)(C)C)[O]=8)C(C)(C)C)C(C)(C)C)[O]%11C(=[O]%10)C(C)(C)C)([O]4C(=[O]3)C(C)(C)C)[O]=C(O6)C(C)(C)C.[NH3+]C(C)C.[NH3+]C(C)C
• Title of publication: Octametallic 4f-phosphonate horseshoes.
• Authors of publication: Zangana, Karzan H.; Pineda, Eufemio Moreno; Schnack, Jürgen; Winpenny, Richard E. P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 39
• Pages of publication: 14045 - 14048
• a: 14.0658 ± 0.0003 Å
• b: 24.0994 ± 0.0006 Å
• c: 26.4957 ± 0.0006 Å
• α: 76.637 ± 0.002°
• β: 75.3 ± 0.002°
• γ: 83.1827 ± 0.0019°
• Cell volume: 8435 ± 0.4 ų
• Cell temperature: 128.35 ± 0.1 K
• Ambient diffraction temperature: 128.35 ± 0.1 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: 0.084
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No