Information card for entry 7035191

Structure parameters

• Formula: C32 H48 Cl4 Mn3 N2 O18
• Calculated formula: C32 H48 Cl4 Mn3 N2 O18
• SMILES: c12ccccc2O[Mn]234([N](=C1)C(C)(C)C[O]2[Mn]12([O]5CC(C)([N]6=Cc7ccccc7O[Mn]56([O]=C(O1)CCl)(OC(=[O]2)CCl)[OH2])C)([O]=C(O3)CCl)OC(=[O]4)CCl)[OH2].CO.O.CO.O
• Title of publication: Anion coordination selective [Mn3] and [Mn4] assemblies: synthesis, structural diversity, magnetic properties and catechol oxidase activity.
• Authors of publication: Pait, Moumita; Shatruk, Michael; Ray, Debashis
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 26
• Pages of publication: 11741 - 11754
• a: 11.357 ± 0.006 Å
• b: 10.602 ± 0.005 Å
• c: 18.852 ± 0.009 Å
• α: 90°
• β: 106.516 ± 0.016°
• γ: 90°
• Cell volume: 2176.3 ± 1.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.138
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.2036
• Weighted residual factors for all reflections included in the refinement: 0.2346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No