Information card for entry 4337601

Structure parameters

• Formula: C54 H78 Gd Mn4 N10 Na O30
• Calculated formula: C54 H78 Gd Mn4 N10 Na O30
• SMILES: C12O[Mn]345[O]67[N]=2[Mn]28(Oc9c1cccc9)OC(=[O][Gd]19%10%116(OC(=[O][Mn]6%12(OC%13c%14c(cccc%14)O[Mn]%14([O]=C(O1)C)(OC(c1c(cccc1)O3)=[N]5[O]1%11%14)[N]=%13[O]963)Oc5ccccc5C(O2)=[N]%12[O]8%10[Na]713([OH2])([OH2])([OH2])[OH2])C)OC(=[O]4)C)C.N(C=O)(C)C.N(C=O)(C)C.N(C=O)(C)C.N(C=O)(C)C.C(=O)N(C)C.C(=O)N(C)C
• Title of publication: Controllable formation of heterotrimetallic coordination compounds: systematically incorporating lanthanide and alkali metal ions into the manganese 12-metallacrown-4 framework.
• Authors of publication: Azar, Michael R.; Boron, 3rd, Thaddeus T; Lutter, Jacob C.; Daly, Connor I.; Zegalia, Kelcie A.; Nimthong, Ruthairat; Ferrence, Gregory M.; Zeller, Matthias; Kampf, Jeff W.; Pecoraro, Vincent L.; Zaleski, Curtis M.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 3
• Pages of publication: 1729 - 1742
• a: 13.016 ± 0.003 Å
• b: 16.117 ± 0.003 Å
• c: 17.435 ± 0.003 Å
• α: 89.349 ± 0.003°
• β: 88.876 ± 0.003°
• γ: 73.158 ± 0.003°
• Cell volume: 3499.9 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No