Information card for entry 7023803

Structure parameters

• Formula: C44 H96 Br4 Mn4 O40 Ti13
• Calculated formula: C44 H97 Br4 Mn4 O40 Ti13
• Title of publication: A manganese-doped polymeric framework of polyoxotitanate nanoclusters with a narrow band gap.
• Authors of publication: Chen, Yang; Sokolow, Jesse D.; Trzop, Elzbieta; Coppens, Philip
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 43
• Pages of publication: 15285 - 15287
• a: 34.8012 ± 0.001 Å
• b: 34.8012 ± 0.001 Å
• c: 14.7872 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 17909.1 ± 1 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 109
• Hermann-Mauguin space group symbol: I 41 m d
• Hall space group symbol: I 4bw -2
• Residual factor for all reflections: 0.0628
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1496
• Weighted residual factors for all reflections included in the refinement: 0.1579
• 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