Information card for entry 7029760

Structure parameters

• Formula: C79.33 H199.67 K Mn O77.33 Ti27.67
• Calculated formula: C79.34 H198.35 K Mn O77.34 Ti27.67
• Title of publication: A study of the optical properties of metal-doped polyoxotitanium cages and the relationship to metal-doped titania.
• Authors of publication: Lv, Yaokang; Cheng, Jun; Matthews, Peter D.; Holgado, Juan Pedro; Willkomm, Janina; Leskes, Michal; Steiner, Alexander; Fenske, Dieter; King, Timothy C.; Wood, Paul T.; Gan, Lihua; Lambert, Richard M.; Wright, Dominic S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 23
• Pages of publication: 8679 - 8689
• a: 16.5165 ± 0.0003 Å
• b: 16.6208 ± 0.0003 Å
• c: 28.4847 ± 0.0007 Å
• α: 90.4926 ± 0.0008°
• β: 94.66 ± 0.0008°
• γ: 108.315 ± 0.0008°
• Cell volume: 7394.1 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1581
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.1429
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No