Information card for entry 4513040

Structure parameters

• Formula: C84 H138 Co2 N4 O29 Tb4
• Calculated formula: C84 H138 Co2 N4 O29 Tb4
• SMILES: C[O]1c2cc(C)cc3c2[O]2[Co]4567[O]8[Tb]9%10%11%12%13([OH]4[Tb]4%14%1512([OH]9[Tb]129%16([O]%11C(C(C)(C)C)=[O]%10)([O]=C(C(C)(C)C)O%12)[O](C)c%10cc(C)cc%11c%10[O]1[Co]1%10%12([N](C%11)(CC[N]1(C)C)Cc1cc(C)cc%11[O](C)[Tb]%17([OH2]%13)([O]%10c1%11)([OH]2%12)([OH]49)(OC(=O)C(C)(C)C)([O]=C(C(C)(C)C)[O]%14%17)OC(C(C)(C)C)=[O]%15)[O]=C(O%16)C(C)(C)C)OC(=[O]5)C(C)(C)C)(OC(=O)C(C)(C)C)[O](c1cc(cc(C[N]6(C3)CC[N]7(C)C)c81)C)C
• 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: 15.791 ± 0.005 Å
• b: 21.888 ± 0.005 Å
• c: 17.177 ± 0.005 Å
• α: 90 ± 0.005°
• β: 99.201 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 5861 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0789
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 0.906
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No