Information card for entry 1558405

Structure parameters

• Formula: C96 H112 Al13 Br8 Cl10 Mo6 O120
• Calculated formula: C96 H112 Al13 Br8 Cl10 Mo6 O120
• SMILES: [OH]1[Al]234([OH2])[OH][Al]567([OH][Al]89([OH][Al]%10%11%12([OH][Al]%13%14([OH]%10)([OH2])[OH][Al]%10%15%16([OH][Al]%17%18([OH][Al]%191([OH]4)([OH2])[OH][Al]14([OH][Al]([OH]%11)([OH2])([OH]8)([O]9%12[Al]8([O]37[Al]3([OH]2)([OH][Al]([OH]%13)([OH]3)([OH2])([OH]%10)[O]%14%158)([OH2])[OH]6)[O]%18%194)[OH]1)([OH2])[OH]%17)([OH]%16)[OH2])[OH2])[OH2])([OH]5)[OH2])[OH2].[Br]12[Mo]345678(Cl)[Br]9[Mo]%10%11%12%1313(Cl)[Br]1[Mo]3%14%15%16%17%11([Br]%11[Mo]%1824%12%15([Mo]248%17%11([Br]%14[Mo]59%131%162(Cl)[Br]74)([Br]6%18)Cl)([Br]%103)Cl)Cl.[C@@H]12[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@@H]1[C@H](O)[C@@H](O)[C@@H]([C@H](O1)CO)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@@H]1[C@@H]([C@@H](O)[C@@H]([C@@H](CO)O1)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@@H]1[C@H](O)[C@@H](O)[C@@H]([C@H](O1)CO)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@@H]1[C@@H]([C@H]([C@H](O2)[C@@H](CO)O1)O)O)O)O)O)O)O)O)O)O)O.[Cl-].[C@H]12O[C@@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O[C@@H]3[C@H](O)[C@@H](O)[C@@H]([C@H](O3)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O[C@@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O[C@@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O[C@@H]3[C@H](O)[C@@H](O)[C@@H]([C@H](O3)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O[C@H]([C@@H]([C@H]1O)O)O[C@@H]2CO)O)O)O)O)O)O)O)O)O)O.[Cl-].[Cl-].[Cl-]
• Title of publication: From supramolecular to solid state chemistry: crystal engineering of luminescent materials by trapping molecular clusters in an aluminium-based host matrix
• Authors of publication: Falaise, Clément; Ivanov, Anton A.; Molard, Yann; Amela Cortes, Maria; Shestopalov, Michael A.; Haouas, Mohamed; Cadot, Emmanuel; Cordier, Stéphane
• Journal of publication: Materials Horizons
• Year of publication: 2020
• Journal volume: 7
• Journal issue: 9
• Pages of publication: 2399 - 2406
• a: 19.805 ± 0.002 Å
• b: 19.805 Å
• c: 57.843 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 19649 ± 3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 180
• Hermann-Mauguin space group symbol: P 62 2 2
• Hall space group symbol: P 62 2 (0 0 4)
• Residual factor for all reflections: 0.1333
• Residual factor for significantly intense reflections: 0.092
• Weighted residual factors for significantly intense reflections: 0.2458
• Weighted residual factors for all reflections included in the refinement: 0.2923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No