Information card for entry 4513039

Structure parameters

• Formula: C86 H139 Co2 Gd4 N5 O29
• Calculated formula: C86 H139 Co2 Gd4 N5 O29
• SMILES: [Gd]1234567([O](C)c8cc(C)cc9c8[O]1[Co]18%10%11[OH]%12[Gd]%13%14%15([O](c%16cc(cc(C[N]%10(C9)CC[N]%11(C)C)c%12%16)C)C)([OH]9[Gd]%10%11%12([O]%16[Co]%17%18%19%20[O]%21[Gd]9([O](C)c9cc(C)cc(c%219)C[N]%19(Cc9cc(C)cc([O]%10C)c%169)CC[N]%20(C)C)([OH]%11%17)([OH]2%13)([O]5C(=[O]6)C(C)(C)C)([O]=C(O%18)C(C)(C)C)[O]=C(O7)C(C)(C)C)([OH2]3)([O]%14C(=[O]%12)C(C)(C)C)([O]=C(O%15)C(C)(C)C)OC(=O)C(C)(C)C)([OH]41)[O]=C(O8)C(C)(C)C)OC(=O)C(C)(C)C.N#CC
• Title of publication: Hexanuclear 3d‒4f Neutral CoII2LnIII4Clusters: Synthesis, Structure, and Magnetism
• Authors of publication: Goura, Joydeb; Chakraborty, Amit; Walsh, James P. S.; Tuna, Floriana; Chandrasekhar, Vadapalli
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 7
• Pages of publication: 3157
• a: 15.794 ± 0.005 Å
• b: 41.582 ± 0.005 Å
• c: 17.323 ± 0.005 Å
• α: 90 ± 0.005°
• β: 101.674 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 11141 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0932
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for significantly intense reflections: 0.1987
• Weighted residual factors for all reflections included in the refinement: 0.2232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No