Information card for entry 7042649

Structure parameters

• Formula: C105 H111 Cl6 Mn7 N9 Na2 O23
• Calculated formula: C105 H111 Cl6 Mn7 N9 Na2 O23
• 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]%15[Mn]%16%24([Cl]%19)([O]1C[C@H]([N]%16=Cc1cccc([O]%25C)c%151)c1ccccc1)[Cl]%20)[O]%22c1c(C=[N]%23[C@@H](C[O]4%21)c4ccccc4)cccc1[O]%26C)([O]1[Mn]4%10([Cl]5)([O]%11c5c(C=[N]4[C@@H](C1)c1ccccc1)cccc5[O]%12C)[Cl]6)[O]7C[C@H]([N]9=Cc1cccc([O]%14C)c1[O]8%13)c1ccccc1)c1ccccc1)cccc2[O]3C.OC.OC.CO.N#CC.CC#N.CC#N
• 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: 19.626 ± 0.0007 Å
• b: 19.626 ± 0.0007 Å
• c: 28.7679 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 9596.3 ± 0.6 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: 0.0695
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1654
• Weighted residual factors for all reflections included in the refinement: 0.1738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No