Information card for entry 7115434

Structure parameters

• Formula: C68 H140 Mn24 Ni2 O84
• Calculated formula: C68 H140 Mn24 Ni2 O84
• SMILES: C[O]1[Mn]234([O]5[Ni]6([O](C)[Mn]789%10[O]%11[Mn]%12%13%14%15[O]%16[Mn]%17%18%19%20[O]%12[Mn]%125%11([O]%17[Mn]5%11%17(O%12)[O]4[Mn]41([OH]C)[O]1[Mn]%12%21%22([O]%23[Mn]%24([O]%25[Mn]%26%27([O]%28[Mn]%29%30([O]%31[Mn]%32%33%28([O]%19[Mn]%19%25([O]5[Mn]1%23(O%19)([O]%17C)[O]=C(CC)O%12)([O]%18%11)[O]%33C)[O]%20[Mn]15%11%16[O]%12[Mn]%16%17%18%19[O]%20[Mn]%23([O]%25[Mn]%28%33%34([O]%35[Mn]%36([O]([Mn]([O]=C(CC)O8)([O]%10%14)([O]%36C)(OC(=[O]9)CC)[O])[Mn]8%12([O]%16[Mn]%25%35(O8)([O]%19C)[O]=C(CC)O%28)([O]%131)[O]%15C)([OH]C)([O]=C(CC)O%33)OC(CC)=[O]%34)[O]=C(CC)O%23)([O](C)[Mn]18%20([O]9[Ni]([O]%29C)([OH]C)([O]%30(C)[Mn]%319([O]%325)([O]%11%17)O%18)([O]=C(CC)O1)OC(CC)=[O]8)[OH]C)[OH]C)([O]=C(CC)O%26)OC(CC)=[O]%27)([O]%24C)[OH2])([OH]C)([O]=C(CC)O%21)OC(CC)=[O]%22)[O]=C(CC)O4)[O]67C)([OH]C)([O]=C(CC)O2)OC(CC)=[O]3)[OH]C
• Title of publication: Discrete and encapsulated molecular grids: homometallic Mn15 and heterometallic Mn24Ni2 aggregates
• Authors of publication: Maria Charalambous; Sotiris M. Zartilas; Eleni E. Moushi; Constantina Papatriantafyllopoulou; Manolis J. Manos; Theocharis C. Stamatatos; Shreya Mukherjee; Vassilios Nastopoulos; George Christou; Anastasios J. Tasiopoulos
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 9090
• a: 11.579 ± 0.0006 Å
• b: 16.538 ± 0.0005 Å
• c: 20.816 ± 0.0008 Å
• α: 104.53 ± 0.003°
• β: 105.96 ± 0.004°
• γ: 102.44 ± 0.002°
• Cell volume: 3532.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0695
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1607
• Weighted residual factors for all reflections included in the refinement: 0.1746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No