Information card for entry 1549386

Structure parameters

• Formula: C48 H78 Li2 Mg1.07 Ni0.93 O18
• Calculated formula: C48 H78 Li2 Mg1.0656 Ni0.9344 O18
• Title of publication: A three body problem: a genuine hetero<i>tri</i>metallic molecule <i>vs.</i> a mixture of two parent hetero<i>bi</i>metallic molecules.
• Authors of publication: Han, Haixiang; Wei, Zheng; Barry, Matthew C.; Carozza, Jesse C.; Alkan, Melisa; Rogachev, Andrey Yu; Filatov, Alexander S.; Abakumov, Artem M.; Dikarev, Evgeny V.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 21
• Pages of publication: 4736 - 4745
• a: 11.5228 ± 0.0008 Å
• b: 12.2661 ± 0.0008 Å
• c: 12.5357 ± 0.0008 Å
• α: 103.595 ± 0.002°
• β: 106.954 ± 0.002°
• γ: 111.073 ± 0.002°
• Cell volume: 1462.29 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0406
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections included in the refinement: 0.0688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No