Information card for entry 7225144

Structure parameters

• Formula: C165.8 H204.8 Fe6 Na8 O52.6 Si20
• Calculated formula: C165.8 H204.8 Fe6 Na8 O52.6 Si20
• SMILES: [Fe]12345[O]6[Na]78([O]9[Si]6(c6ccccc6)[O]6[Fe]%10%11%12[O]%13[Na]%14([O]%15[Fe]%16%17%18%19[O]%20%21[Na]%22%23%24[O]%25%26[Fe]%27%28%29[O]7[Si](c7ccccc7)(O[Si]9%13c7ccccc7)O[Si]%26(c7ccccc7)O[Si]%15(c7ccccc7)O[Si]%21(c7ccccc7)O[Si]7(c9ccccc9)[O]9%22[Fe]%13%15([O]%21[Na]%22([O]%26[Si](c%30ccccc%30)(O[Si]%21(c%21ccccc%21)O7)[O]7[Fe]%21%30([O]([Na]%316([O]%30[Si]6(c%30ccccc%30)O[Si](c%30ccccc%30)([O]%16%21[Na]%207[OH]CCCC)O[Si](c7ccccc7)(O[Si](c7ccccc7)(O[Si](c7ccccc7)(O6)[O]%10%31)[O]%11%14%17)O%18)[OH]CCCC)[Si]%26(c6ccccc6)[O]1%22)[O]%12%19%24)([O]2%15[Si]1(c2ccccc2)[O]2[Na]67([O]1[Si](c1ccccc1)(O3)[O]6[Si](c1ccccc1)([O]48%27)[O]7[Si]1(c3ccccc3)[O]%28[Na]%259([O]%13[Si]2(c2ccccc2)O1)([OH]CCCC)[OH]CCCC)([OH]CCCC)[OH]CCCC)([OH]CCCC)[OH]CCCC)[O]5%23%29)[OH]CCCC)[OH]CCCC.Cc1ccccc1
• Title of publication: A Heterometallic (Fe6Na8) Cage-like Silsesquioxane: Synthesis, Structure, Spin Glass Behavior and High Catalytic Activity
• Authors of publication: Bilyachenko, Alexey; Levitsky, Mikhail; Yalymov, Alexey; Korlyukov, Aleksander; Vologzhanina, Anna V.; Kozlov, Yuriy N.; Shul'pina, Lidia S.; Nesterov, Dmytro S.; Pombeiro, Armando J. L.; Lamaty, Frédéric; Bantreil, Xavier; Fetre, Amandine; Liu, Diyang; Martinez, Jean; Long, Jérôme; Larionova, Joulia; Guari, Yannick; Trigub, Alexander; Zubavichus, Yan V.; Golub, Igor; Filippov, Oleg A.; shubina, elena; Shul'pin, Georgiy
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 30.0277 ± 0.0016 Å
• b: 20.3021 ± 0.0011 Å
• c: 32.2979 ± 0.0017 Å
• α: 90°
• β: 92.92 ± 0.001°
• γ: 90°
• Cell volume: 19664.1 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 6
• 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: 0.1257
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1729
• Weighted residual factors for all reflections included in the refinement: 0.2094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No