Information card for entry 4348992

Structure parameters

• Formula: C172 H188 Mn11 N15 O64 S18 Tb4
• Calculated formula: C146 H144 Mn11 N2 O64 S18 Tb4
• SMILES: c1(ccc(cc1)C1=[O][Mn]2345[O]6[Mn]789%10[O]%114[Tb]4%12%13%14%15%16([O]=C(c%17ccc(cc%17)SC)O[Mn]%17%18%19([O]%15[Mn]%15%11([O]=C(O3)c3ccc(SC)cc3)([O]%17[Tb]3%11([O]%17%15[Mn]%15%20([O]=C(c%21ccc(SC)cc%21)[O]%21[Mn]%22%23%24([O]=C(O[Mn]%25%26%27([O]%28[Mn]%29%30%31([O]%25[Tb]%25%32([O]%27([Mn]([O]=C([O]24)c2ccc(SC)cc2)(OC(=[O]%13)c2ccc(SC)cc2)([O]%10%16)[O]%32C)[Mn]6([O]=C(c2ccc(SC)cc2)O[Tb]2%21%28([O]7%22%26)([O]=C(c4ccc(SC)cc4)O%29)([O]9%20)([O]=C(c4ccc(SC)cc4)O%15)ON(=[O]2)=O)(O1)[O]%31%25)([O]=C(c1ccc(SC)cc1)O%30)(OC(=O)c1ccc(SC)cc1)([OH2])[OH2])[OH2])[O]=C(c1ccc(SC)cc1)O%24)c1ccc(SC)cc1)[O]8[Mn]%17([O]=C(c1ccc(cc1)SC)O%12)(OC(c1ccc(cc1)SC)=[O]%23)[O]%183)[O]%11C)([O]=C(c1ccc(SC)cc1)O%19)(OC(=O)c1ccc(SC)cc1)([OH2])[OH2])OC(c1ccc(SC)cc1)=[O]5)[OH2])ON(=[O]%14)=O)SC
• Title of publication: A thioether-decorated {Mn11Tb4} coordination cluster with slow magnetic relaxation
• Authors of publication: Schmitz, Sebastian; van Leusen, Jan; Ellern, Arkady; Kögerler, Paul; Monakhov, Kirill Yu.
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 12
• Pages of publication: 1095
• a: 17.797 ± 0.0004 Å
• b: 18.4077 ± 0.0006 Å
• c: 18.4319 ± 0.0005 Å
• α: 61.52 ± 0.003°
• β: 66.702 ± 0.003°
• γ: 78.02 ± 0.002°
• Cell volume: 4873.5 ± 0.3 ų
• Cell temperature: 153 ± 10 K
• Ambient diffraction temperature: 153 ± 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: 0.1662
• Residual factor for significantly intense reflections: 0.0839
• Weighted residual factors for significantly intense reflections: 0.2161
• Weighted residual factors for all reflections included in the refinement: 0.2961
• Goodness-of-fit parameter for all reflections included in the refinement: 0.909
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No