Information card for entry 7033197

Structure parameters

• Formula: C98 H130 Ca2 Mn2 N6 O14 S8
• Calculated formula: C98 H130 Ca2 Mn2 N6 O14 S8
• Title of publication: Manganese-calcium clusters supported by calixarenes.
• Authors of publication: Fuller, Rebecca O.; Koutsantonis, George A.; Lozić, Ivan; Ogden, Mark I.; Skelton, Brian W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 5
• Pages of publication: 2132 - 2137
• a: 16.5399 ± 0.0016 Å
• b: 17.1006 ± 0.0016 Å
• c: 22.1927 ± 0.0019 Å
• α: 72.088 ± 0.008°
• β: 82.292 ± 0.008°
• γ: 85.576 ± 0.008°
• Cell volume: 5914.5 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1427
• Residual factor for significantly intense reflections: 0.0976
• Weighted residual factors for significantly intense reflections: 0.2536
• Weighted residual factors for all reflections included in the refinement: 0.2758
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No