Information card for entry 7025923

Structure parameters

• Formula: C52 H74 Cl4 Mn4 N12 O22
• Calculated formula: C52 H74 Cl4 Mn4 N12 O22
• SMILES: C1C[N]23CC[OH][Mn]4563[n]3ccccc3NC3=CC(=[O][Mn]7([O]5CC2)([O]63)([O]2CC[N]35CC[OH][Mn]6825[n]2ccccc2NC2=CC(=[O][Mn]5([O]14)(OC(=CC(=[O]5)C)Nc1ncccc1)([O]6CC3)[O]82)C)OC(=CC(=[O]7)C)Nc1ncccc1)C.C(Cl)Cl.N(=O)(=O)[O-].OC.CO.C(Cl)Cl.N(=O)(=O)[O-]
• Title of publication: Synthesis and characterization of homo- and heterovalent tetra- hexa- hepta- and decanuclear manganese clusters using pyridyl functionalized beta-diketone, carboxylate and triethanolamine ligands.
• Authors of publication: Langley, Stuart K.; Chilton, Nicholas F.; Massi, Massimiliano; Moubaraki, Boujemaa; Berry, Kevin J.; Murray, Keith S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 31
• Pages of publication: 7236 - 7249
• a: 9.3709 ± 0.0003 Å
• b: 12.1927 ± 0.0004 Å
• c: 15.2722 ± 0.0004 Å
• α: 94.808 ± 0.001°
• β: 100.43 ± 0.001°
• γ: 101.778 ± 0.001°
• Cell volume: 1666.72 ± 0.09 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.062
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.201
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No