Information card for entry 7035190

Structure parameters

• Formula: C30 H50 Mn3 N2 O18
• Calculated formula: C30 H50 Mn3 N2 O18
• SMILES: C1(C)(C[O]2[Mn]34([O]=C(O[Mn]562([O]2CC(C)([N]7=Cc8c(cccc8)O[Mn]27([O]=C(O5)C)(OC(=[O]6)C)[OH2])C)[O]=C(O4)C)C)([N]1=Cc1c(cccc1)O3)[OH2])C.O.O.O.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: 9.875 ± 0.002 Å
• b: 10.924 ± 0.002 Å
• c: 11.134 ± 0.002 Å
• α: 95.459 ± 0.006°
• β: 114.801 ± 0.005°
• γ: 111.466 ± 0.005°
• Cell volume: 969.7 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No