Information card for entry 7033196

Structure parameters

• Formula: C101 H137.78 Ca2 Mn2 N7 O15.39 S8
• Calculated formula: C101 H137 Ca2 Mn2 N7 O15.4 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: 25.2966 ± 0.0003 Å
• b: 12.6094 ± 0.0001 Å
• c: 34.4646 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10993.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No