Information card for entry 7004901

Structure parameters

• Formula: C20 H52 Cl4 Mn4 O12
• Calculated formula: C20 H52 Cl4 Mn4 O12
• SMILES: [Mn]123(Cl)([O](CC[O]41[Mn]15(Cl)([O](CC[O]21[Mn]12(Cl)([O](CC[O]31[Mn]14(Cl)([O](CC[O]521)C)[OH]CC)C)[OH]CC)C)[OH]CC)C)[OH]CC
• Title of publication: Syntheses, structure, and properties of a manganese-calcium cluster containing a Mn4Ca2 core.
• Authors of publication: Jerzykiewicz, Lucjan B.; Utko, Józef; Duczmal, Marek; Sobota, Piotr
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 8
• Pages of publication: 825 - 826
• a: 12.977 ± 0.003 Å
• b: 12.362 ± 0.003 Å
• c: 23.523 ± 0.003 Å
• α: 90°
• β: 91.24 ± 0.01°
• γ: 90°
• Cell volume: 3772.7 ± 1.4 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No