Information card for entry 7704870

Structure parameters

• Formula: C66 H100.2 Ca Cl2 Mn6 N6 O46.1
• Calculated formula: C66 H89.25 Ca Cl2 Mn6 N6 O46.1
• 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: 21.029 ± 0.004 Å
• b: 21.029 ± 0.004 Å
• c: 143.48 ± 0.06 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 54949 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.1749
• Residual factor for significantly intense reflections: 0.1061
• Weighted residual factors for significantly intense reflections: 0.1777
• Weighted residual factors for all reflections included in the refinement: 0.2075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No