Information card for entry 7004900

Structure parameters

• Formula: C28 H62 Ca2 Cl4 Mn4 N2 O16
• Calculated formula: C28 H62 Ca2 Cl4 Mn4 N2 O16
• SMILES: [Mn]123(Cl)[O]45[Mn]67(Cl)[O]89[Ca]%10%11%124([O](CC5)C)([O](CC[O]1%10[Mn]14([O]%12(CC[O]%11C)[Mn]59(Cl)[O]91[Ca]1%10%11([O](CC9)C)([O](CC[O]651)C)([O](CC[O]24%10)C)[O](CC[O]37%11)C)Cl)C)[O](CC8)C.N#CC.N#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: 11.114 ± 0.006 Å
• b: 14.025 ± 0.006 Å
• c: 18.057 ± 0.009 Å
• α: 90°
• β: 119.97 ± 0.04°
• γ: 90°
• Cell volume: 2438 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0803
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0725
• Goodness-of-fit parameter for all reflections included in the refinement: 0.825
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No