Information card for entry 7036881

Structure parameters

• Formula: C76 H124 Mn4 N6 O50 Ti18
• Calculated formula: C76 H124 Mn4 N6 O50 Ti18
• SMILES: [Ti]1234(OCC)[O]([Ti]5678[O]9%103[Ti]3%11%12(O2)O[Ti]2%13%14(OCC)[O]([Ti]%15%16%17%18[O]%19%11%14[Ti]%11%14%20([O]([Ti]%21%22%23([O]([Ti]%249(O4)([O]4%11%23[Ti]9%11([O]%22CC)(O[Ti]%22%23(OCC)([O]%25[Ti]%26%27%28([O]([Ti]%29%30%31(OCC)[O]([Ti]%32%33(OCC)([O]%26CC)[O]%26[Ti]%34%35(OCC)(O[Ti]4([O]%21CC)([O]%15%34[Mn]([O]6%11%23)([O]%28%30%32)[O]46[Ti]%11%15%19([O]2CC)[O]3[Ti]2%106([O]1CC)[O]5[Mn]1([O]%22%27)([O]%31[Ti]4(OCC)([O]%29[Mn]3([O]%33%35)([O]%18%15)[n]4cccc5c4c4c(cc5)ccc[n]34)(O%11)O2)[n]2cccc3c2c2c(cc3)ccc[n]12)([O]%16%14)[O]9[Mn]1%25%26[n]2cccc3ccc4cccn1c4c23)O%17)CC)CC)OCC)O7)[O]8%24)[O]%12%20)CC)OCC)CC)O%13)CC)CC
• Title of publication: Synthesis, structure and properties of the manganese-doped polyoxotitanate cage [Ti18MnO30(OEt)20(MnPhen)3] (Phen = 1,10-phenanthroline).
• Authors of publication: Li, Ning; Matthews, Peter D.; Leung, Jane J.; King, Timothy C.; Wood, Paul T.; Luo, He-Kuan; Wright, Dominic S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 44
• Pages of publication: 19090 - 19096
• a: 15.723 ± 0.003 Å
• b: 23.832 ± 0.005 Å
• c: 31.971 ± 0.006 Å
• α: 90°
• β: 96.44 ± 0.03°
• γ: 90°
• Cell volume: 11904 ± 4 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 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: 0.1522
• Residual factor for significantly intense reflections: 0.0987
• Weighted residual factors for significantly intense reflections: 0.2706
• Weighted residual factors for all reflections included in the refinement: 0.3139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No