Information card for entry 7042646

Structure parameters

• Formula: C97.5 H100 Cl6 Mn7 N6 Na2 O23.5
• Calculated formula: C97.5 H96 Cl6 Mn7 N6 Na2 O23.4999
• SMILES: [Mn]12345[Cl][Mn]6789[O]%103[Na]3%11%12%13%14[O]2c2c(C=[N]4[C@H](C[O]1[Mn]14([O]%15[Mn]%16%17%18%19[Cl][Mn]%20%21%22%23[O]%24%17[Na]%17%25%26([O]%16c%16c(C=[N]%18[C@H](C%15)c%15ccccc%15)cccc%16[O]%17C)([O]%22c%15c(C=[N]%23[C@H](C[O]1%21)c1ccccc1)cccc%15[O]%25C)[O]1[Mn]%15%24([Cl]%20)([Cl]%19)[O]4C[C@@H]([N]%15=Cc4cccc([O]%26C)c14)c1ccccc1)([O]7C[C@@H]([N]9=Cc1cccc([O]%12C)c1[O]8%11)c1ccccc1)[O]1[Mn]4%10([Cl]6)([Cl]5)[O]%13c5c(C=[N]4[C@H](C1)C1ccccc1)cccc5[O]%14C)c1ccccc1)cccc2[O]3C.OC.OC.O.O.O
• Title of publication: Syntheses, structures, chiroptical and magnetic properties of chiral clusters built from Schiff bases: a novel [MnIIMnIII6NaI2] core
• Authors of publication: Escuer, Albert; Mayans, Julia; Font-Bardia, Merce; Górecki, Marcin; Di Bari, Lorenzo
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 19.6858 ± 0.0015 Å
• b: 19.6858 ± 0.0015 Å
• c: 28.677 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 9624.3 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.1079
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No