Information card for entry 7035193

Structure parameters

• Formula: C50 H70 Cl2 Mn4 N4 O21 S3
• Calculated formula: C50 H70 Cl2 Mn4 N4 O21 S3
• SMILES: [Mn]1234([O]5[Mn]678(Oc9ccccc9C=[N]6C(C[O]7[Mn]67(Oc9ccccc9C=[N]6C(C)(C[O]47)C)[O]4[Mn]56([O]8=S(C)C)(Oc5ccccc5C=[N]6C(C)(C)C4)[OH2])(C)C)[O]2CC([N]3=Cc2c(O1)cccc2)(C)C)[O]=S(C)C.Cl(=O)(=O)(=O)[O-].S(C)(C)=O.Cl(=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: 11.6789 ± 0.0018 Å
• b: 45.485 ± 0.007 Å
• c: 16.2162 ± 0.0019 Å
• α: 90°
• β: 131.03 ± 0.007°
• γ: 90°
• Cell volume: 6498.3 ± 1.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1385
• Residual factor for significantly intense reflections: 0.0828
• Weighted residual factors for significantly intense reflections: 0.2174
• Weighted residual factors for all reflections included in the refinement: 0.2539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No