Information card for entry 7704869

Structure parameters

• Formula: C128.4 H144.4 Ca2 Mn6 N12.2 O34.9
• Calculated formula: C128.4 H142.6 Ca2 Mn6 N12.2 O34.9
• Title of publication: The first amino acid bound manganese-calcium clusters: a {[MnCa]₂} methylalanine complex, and a [MnCa] trigonal prism.
• Authors of publication: Tziotzi, Thomais G.; Andreou, Evangelos K.; Tzanetou, Eirini; Kalofolias, Dimitris A.; Cutler, Daniel J.; Weselski, Marek; Siczek, Milosz; Lis, Tadeusz; Brechin, Euan K.; Milios, Constantinos J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 30
• Pages of publication: 10339 - 10343
• a: 14.303 ± 0.004 Å
• b: 15.673 ± 0.005 Å
• c: 15.979 ± 0.005 Å
• α: 107.04 ± 0.03°
• β: 99.23 ± 0.03°
• γ: 97.21 ± 0.03°
• Cell volume: 3323.5 ± 1.9 ų
• Cell temperature: 80 ± 2 K
• Ambient diffraction temperature: 80 ± 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: 0.105
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1719
• Weighted residual factors for all reflections included in the refinement: 0.201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No