Information card for entry 7025449

Structure parameters

• Formula: C68 H140 Gd4 Mn4 N4 O40
• Calculated formula: C68 H140 Gd4 Mn4 N4 O40
• SMILES: C1C[O]2[Mn]3456[N]1(CC[O]3[Gd]137([O]8[Mn]9%10%11([N](CCCC)(CC8)CC[O]9[Gd]89([O]=C[O]3%10)([O]%11C)(OC(=O)CC)([OH]C)[O]3CC[N]%10(CC[O]%11[Gd]%12%13%14([O]%15CC[N]%16(CC[O]%17[Gd]%182([O]4C=[O]1)([O]=C[O]%12[Mn]%15%16%17([O]%18C)[O]=C(CC)O%14)(OC(CC)=[O]6)(OC(=O)CC)[OH]C)CCCC)([O]=C[O]8[Mn]3%10%11([O]%13C)[O]=C(CC)O9)(OC(=O)CC)[OH]C)CCCC)[O]=C(CC)O7)([O]5C)(OC(=O)CC)[OH]C)CCCC
• Title of publication: New heterometallic [Mn(III)(4)Ln(III)(4)] wheels incorporating formate ligands.
• Authors of publication: Li, Mengyuan; Ako, Ayuk M.; Lan, Yanhua; Wernsdorfer, Wolfgang; Buth, Gernot; Anson, Christopher E.; Powell, Annie K.; Wang, Zheming; Gao, Song
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 14
• Pages of publication: 3375 - 3377
• a: 40.1279 ± 0.0015 Å
• b: 8.7486 ± 0.0003 Å
• c: 33.656 ± 0.0012 Å
• α: 90°
• β: 126.379 ± 0.002°
• γ: 90°
• Cell volume: 9512.7 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0757
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1949
• Weighted residual factors for all reflections included in the refinement: 0.2059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.8 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No