Information card for entry 7119879

Structure parameters

• Formula: C132 H254 Cu12 Gd24 N88 O158
• Calculated formula: C132 H180 Cu12 Gd24 N88 O158
• SMILES: c1cc2C(C)=[N]3[Cu]456[N](=N#N)[Gd]789%10%11([O]%12[Gd]%13%14%15%16%17([O]%18[Gd]%19%20%21([O]=N(=O)O%21)(O[N]%21=C(c%22cccc%23C(C)=[N]([Cu]%18%21([N]%13=N#N)[n]%22%23)O[Gd]%13%18%21([O]%22[Cu]%23%24%25[N](=C(c%26cccc(C(C)=[N]%23O[Gd]%23%27%28%29([O]%30[Cu]%31%32%33[N](=N#N)[Gd]%34%35%12%30([O]%15[Gd]%12%15%22([O]%22[Gd]%30%36([O]%37[Cu]%38%39([N](=C(c%40cccc(C(C)=[N]%39O[Gd]%39%41%37(O[N]%31=C(C)c%31cccc(C(C)=[N]%32O%27)[n]%33%31)(ON(=[O]%39)=O)([O]=N(=O)O%41)(O%36)[OH]C)[n]%38%40)C)O[Gd]%27([O]67)([OH]C)([O]=N(=O)O%27)([OH]C)(O[N]5=C(c(c1)[n]24)C)O%11)[N]%30=N#N)([O]8[Gd]12%22([N](=N#N)[Cu]456[N](O%20)=C(C)c7cccc(C(C)=[N]5O[Gd]58([O]14)([O]=N(=O)O5)(O3)(ON(=O)=[O]8)(O2)[OH]C)[n]67)([O]%16%12)([OH]C)[O]%10%17)([O]9%34)([OH]C)[O]%35%15)([N]%24=N#N)([OH]C)O%21)([OH]C)O%28)([O]=N(O%23)=O)(ON(=O)=[O]%29)[OH]C)[n]%25%26)C)O%18)([OH]C)(ON(=[O]%13)=O)[OH]C)C)([O]=N(=O)O%19)(O%14)[OH]C)[OH]C)[OH]C.[O]12[Cu]345[N]6=C(C)c7cccc(C(C)=[N]5O[Gd]5891(ON(=[O]8)=O)([O]=N(=O)O9)(O[N]1[Cu]89%10[O]%11[Gd]%12%13%14%15%16([O]%17[Gd]%18%19%20%21%22(O[Gd]%23%24%25(O[N]%26=C(C)c%27cccc%28C(C)=[N]([Cu]%26([O]%19%23)([N]%20=N#N)[n]%27%28)O[Gd]%19%20%23([O]%26[Cu]%27%28%29[N](O%19)=C(C)c%19cccc([n]%27%19)C(C)=[N]%28O[Gd]%19%27%28%30([O]%31[Cu]%32%33%34[N](=C(C)c%35cccc(C(C)=[N]%32O%19)[n]%33%35)O[Gd]%19%32%33%35(O[Gd]%36%37%38%39%40([N](=N#N)[Cu]%41%42([N](=C(c%43cccc(C(C)=[N]%41O%19)[n]%42%43)C)O[Gd]%19%11([OH]C)([O]=N(=O)O%19)(O[N]9=C(C)c9[n]8c(C=1C)ccc9)(O%15)([OH]C)[OH2])[O]%33%40)[O]1[Gd]%31([N]%34=N#N)([O]%21[Gd]8%261([O]%18[Gd]2%17([N]4=N#N)([OH]C)(O5)([O]%12%38)[O]8%36)([OH]C)(O%20)[O]%29N(=[O]%37)=O)([O]%13%39)([O]%14%22)([OH]C)O%27)(ON(=O)=[O]%35)([OH2])[O]=N(=O)O%32)(ON(=[O]%28)=O)([O]=N(=O)O%30)[OH]C)([OH]C)([O]=N(=O)O%23)([OH]C)[OH2])([O]=N(=O)O%24)(O6)([OH2])[O]=N(=O)O%25)[O]=N(=O)[O]%10%16)[OH]C)[OH]C)[n]37
• Title of publication: A family of 'windmill'-like {Cu6Ln12} complexes exhibiting single-molecule magnetism behavior and large magnetic entropy changes.
• Authors of publication: Alexandropoulos, Dimitris I.; Poole, Katye M.; Cunha-Silva, Luis; Ahmad Sheikh, Javeed; Wernsdorfer, Wolfgang; Christou, George; Stamatatos, Theocharis C.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 30
• Pages of publication: 4266 - 4269
• a: 18.3651 ± 0.0014 Å
• b: 19.1074 ± 0.0014 Å
• c: 27.704 ± 0.002 Å
• α: 79.752 ± 0.004°
• β: 84.836 ± 0.003°
• γ: 74.865 ± 0.003°
• Cell volume: 9225 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0812
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1334
• Goodness-of-fit parameter for all reflections included in the refinement: 0.825
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No