Information card for entry 4304471

Structure parameters

• Formula: C52 H99 Cl8 Mn12 N14 O22.5
• Calculated formula: C40 H80 Cl8 Mn12 N8 O22
• SMILES: C1[O]23[Mn]4567[O]89[Mn]%10%11([O]%12[Mn]%13%14%1528[N]2(CC[O]%13[Mn]8%13%169[O]9%17[Mn]%18%19%20(O4)[O]4%21[Mn]%22%23([O]%24CC[N]%25%26CC[O]%27%18[Mn]%18%284%24%26[N](CC%25)(CC[O]%18[Mn]4%18%21([O]%216[Mn]3([O]%14CC2)([O]2CC[N]36CC[O]%224[Mn]4%14%2126[N](CC3)(CC[O]74)CC[O]%23%14)(Cl)[Cl]%18)O%13)CC[O]%28[Mn]9%27([O]2CC[N]34CC[O]%108[Mn]67%1724[N](CC3)(CC[O]%206)CC[O]%117)(Cl)[Cl]%16)(Cl)[Cl]%19)CC[N]%15(C1)CC%12)(Cl)[Cl]5
• Title of publication: Unusual Structural Types in Manganese Cluster Chemistry from the Use of N,N,N',N'-Tetrakis(2-hydroxyethyl)ethylenediamine: Mn8, Mn12, and Mn20 Clusters
• Authors of publication: Rashmi Bagai; Khalil A. Abboud; George Christou
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 621 - 631
• a: 19.7797 ± 0.0012 Å
• b: 19.7797 ± 0.0012 Å
• c: 20.851 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8157.7 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 130
• Hermann-Mauguin space group symbol: P 4/n c c :2
• Hall space group symbol: -P 4a 2ac
• Residual factor for all reflections: 0.0948
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No