Information card for entry 7040869

Structure parameters

• Formula: C132 H238 Cl7 Mn21 N18 O67 P18
• Calculated formula: C132 H202 Cl7 Mn21 N18 O67 P18
• SMILES: CC(P12=[O]3[Mn]456[O]78[Mn]9%10%11[O]%12[Mn]%13%14%157[O]7[Mn]%16%173[O]4%13[Mn]34([Cl][Mn]%13%18%19[O]%20%14[Mn]%14%21%22[O]%23%15[Mn]%15%12([O]=P(O%21)(O[Mn]%12%21%23[O]%23[Mn]8(Cl)([Cl]%12)([O]=P(C(C)(C)C)(O5)O9)OP(C(C)(C)C)(=[O][Mn]%23(Cl)([O]3%13)OP(=[O]%19)(O4)C(C)(C)C)O%21)C(C)(C)C)[O]=P([O]3[Mn]([n]4ccccc4)(Cl)([O]1%10)[O]1[Mn]3([O]%15P3(C(C)(C)C)[O]%22[Mn]7%20([O]=P(O%18)(O%14)C(C)(C)C)[O]=P(C(C)(C)C)(O%17)O[Mn]1(O2)([O]=3)[O])([n]1ccccc1)Cl)(O%11)C(C)(C)C)[O]=P(C(C)(C)C)(O6)O%16)(C)C.[n]1(ccccc1)[Mn]123[O]=P4(C(C)(C)C)O[Mn]56([n]7ccccc7)[O]=P7(C(C)(C)C)O[Mn]89([n]%10ccccc%10)[O]=P%10(C(C)(C)C)O[Mn]%11([n]%12ccccc%12)([O]=P(C(C)(C)C)(O[Mn]([n]%12ccccc%12)(O%10)(O7)O4)O3)OP(C(C)(C)C)(O1)=[O][Mn]([O]=P(C(C)(C)C)(O5)O2)(OP(O8)(=[O]6)C(C)(C)C)([O]=P(C(C)(C)C)(O%11)O9)[n]1ccccc1.[Cl-].N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.O.O.O.CC#N.CC#N
• Title of publication: Anion-directed supramolecular chemistry modulating the magnetic properties of nanoscopic Mn coordination clusters: from polynuclear high-spin complexes to SMMs.
• Authors of publication: Zhang, Lei; Chimamkpam, Theresa; Onet, Camelia I.; Zhu, Nianyong; Clérac, Rodolphe; Schmitt, Wolfgang
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 44
• Pages of publication: 17705 - 17713
• a: 15.503 ± 0.003 Å
• b: 23.446 ± 0.005 Å
• c: 33.878 ± 0.007 Å
• α: 92.11 ± 0.03°
• β: 95.61 ± 0.03°
• γ: 108.02 ± 0.03°
• Cell volume: 11625 ± 5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0825
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1531
• Weighted residual factors for all reflections included in the refinement: 0.1648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No