Information card for entry 7062024

Structure parameters

• Formula: C12 H18 Ba Cu O11
• Calculated formula: C12 H18 Ba Cu O11
• Title of publication: Synthesis, structure, magnetic properties and thermal behaviour of Ba–MII (MII = Mn, Co, Cu, and Zn) allylmalonates
• Authors of publication: Zorina-Tikhonova, Ekaterina N.; Matyukhina, Anna K.; Chistyakov, Aleksandr S.; Vologzhanina, Anna V.; Korlyukov, Alexander A.; Gogoleva, Natalia V.; Novikova, Veronika A.; Belova, Ekaterina V.; Ugolkova, Elena A.; Starikova, Alyona A.; Korchagin, Denis V.; Babeshkin, Konstantin A.; Efimov, Nikolay N.; Kiskin, Mikhail A.; Eremenko, Igor L.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 44
• Pages of publication: 21245 - 21256
• a: 12.313 ± 0.002 Å
• b: 24.65 ± 0.004 Å
• c: 17.294 ± 0.003 Å
• α: 90°
• β: 99.921 ± 0.004°
• γ: 90°
• Cell volume: 5170.5 ± 1.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1041
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.1871
• Weighted residual factors for all reflections included in the refinement: 0.2063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No