Information card for entry 4345882

Structure parameters

• Formula: C64 H52 Mn6 N16 O22
• Calculated formula: C64 H52 Mn6 N16 O22
• SMILES: c1cccc2C34c5cccc[n]5[Mn]56([n]7c(cccc7)C7([O]8[Mn]9%10%11([n]%12ccccc%12C%12%13c%14cccc[n]%14[Mn]%14%15(OC%16([O]%17[Mn]%18%19([n]12)([n]1c%16cccc1)([O]3[Mn]12%17([n]3ccccc3)[O]%14[Mn]82([n]2ccccc2)([O]9%12)[O]61)(ON(=[O]%18)=O)ON(=[O]%19)=O)c1[n]%15cccc1)([n]1ccccc1)O%13)([n]1c7cccc1)(ON(=[O]%10)=O)ON(=[O]%11)=O)O5)([n]1ccccc1)O4
• Title of publication: Heterometallic Mn(III)4Ln2 (Ln = Dy, Gd, Tb) Cross-Shaped Clusters and Their Homometallic Mn(III)4Mn(II)2 Analogues.
• Authors of publication: Savva, Maria; Skordi, Katerina; Fournet, Adeline D.; Thuijs, Annaliese E.; Christou, George; Perlepes, Spyros P.; Papatriantafyllopoulou, Constantina; Tasiopoulos, Anastasios J.
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 10
• Pages of publication: 5657 - 5668
• a: 12.333 ± 0.0008 Å
• b: 30.364 ± 0.002 Å
• c: 26.7615 ± 0.0017 Å
• α: 90°
• β: 101.072 ± 0.006°
• γ: 90°
• Cell volume: 9835.1 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: I 1 2/m 1
• Hall space group symbol: -I 2y
• Residual factor for all reflections: 0.1292
• Residual factor for significantly intense reflections: 0.0889
• Weighted residual factors for significantly intense reflections: 0.2197
• Weighted residual factors for all reflections included in the refinement: 0.2564
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No