Information card for entry 7226671

Structure parameters

• Common name: Gua5[EuDOTMP]*12.5H2O
• Formula: C17 H79 Eu N19 O24.5 P4
• Calculated formula: C17 H46 Eu N19 O24.5 P4
• Title of publication: The first example of ab initio calculations of f-f transitions for the case of [Eu(DOTP)](5-) complex-experiment versus theory.
• Authors of publication: Janicki, Rafał; Kędziorski, Andrzej; Mondry, Anna
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 40
• Pages of publication: 27808 - 27817
• a: 26.576 ± 0.002 Å
• b: 14.451 ± 0.002 Å
• c: 27.285 ± 0.002 Å
• α: 90°
• β: 111.21 ± 0.04°
• γ: 90°
• Cell volume: 9769 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0628
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1507
• Weighted residual factors for all reflections included in the refinement: 0.1627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No