Information card for entry 7044093

Structure parameters

• Formula: C114 H133 Cu4 N2 Na4 O42 Si12
• Calculated formula: C114 H125 Cu4 N2 Na4 O42 Si12
• SMILES: [Na+].[Cu]123[O]4[Cu]56O[Si]7(O[Si]8(O[Cu]9%10[O]%11[Si]%12(O[Si](O[Si](O1)(O[Si]4(O[Si](O5)(O[Si](O%12)(O9)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)O[Cu]1%11O[Si](O[Si]([O]%101)(O8)c1ccccc1)(O[Si](O[Si](O7)([O]26)c1ccccc1)(O3)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.[Na+].O1CCOCC1.O1CCOCC1.O1CCOCC1.O1CCOCC1.O1CCOCC1.O1CCOCC1.O1CCOCC1.O.O.O.O.N#Cc1ccccc1.N#Cc1ccccc1.[Na+].[Na+]
• Title of publication: Bi- and Tri-metallic Cage Silsesquioxanes: Features of Supramolecular Assembling and Magnetic Properties
• Authors of publication: Bilyachenko, Alexey; Korlyukov, Aleksander; Vologzhanina, Anna V. V.; Khrustalev, Victor N.; Kulakova, Alena Nikolaevna; Long, Jerome; Larionova, Joulia; Guari, Yannick; Dronova, Marina; Tsareva, Ulyana; Dorovatovskii, Pavel; Shubina, Elena; Levitsky, Mikhail
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 19.936 ± 0.004 Å
• b: 24.531 ± 0.005 Å
• c: 26.959 ± 0.006 Å
• α: 90°
• β: 104.474 ± 0.004°
• γ: 90°
• Cell volume: 12766 ± 5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.1617
• Residual factor for significantly intense reflections: 0.0979
• Weighted residual factors for significantly intense reflections: 0.2214
• Weighted residual factors for all reflections included in the refinement: 0.2618
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No