Information card for entry 7227486

Structure parameters

• Formula: C16 H34 Cl3 Cu K O9
• Calculated formula: C16 H34 Cl3 Cu K O9
• SMILES: [Cu]([OH2])([Cl][K]123456([O]7CC[O]1CC[O]2CC[O]3CC7)[O]1CC[O]6CC[O]4CC[O]5CC1)(Cl)Cl
• Title of publication: Interplay between structure and magnetism in the low-dimensional spin system: K(C8H16O4)2CuCl3·H2O
• Authors of publication: van Well, Natalija; Bolte, Michael; Delley, Bernard; Wolf, Bernd; Lang, Michael; Schefer, Jürg; Rüegg, Christian; Assmus, Wolf; Krellner, Cornelius
• Journal of publication: CrystEngComm
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 7
• Pages of publication: 1028
• a: 9.5976 ± 0.0005 Å
• b: 11.9814 ± 0.0009 Å
• c: 21.8713 ± 0.0011 Å
• α: 90°
• β: 100.945 ± 0.004°
• γ: 90°
• Cell volume: 2469.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0575
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No