Information card for entry 4340636

Structure parameters

• Formula: C81 H120 Cl N6 Ni3 O27.5 Tb3
• Calculated formula: C81 H120 Cl N6 Ni3 O27.5 Tb3
• SMILES: C[O]1c2cc(C)cc3c2[O]2[Ni]4567[N](C3)(Cc3cc(C)cc8[O](C)[Tb]9%10%11%12%13([O]5c38)[O]3[Tb]5812([OH]1[Ni]2%14%15%16[N](Cc%17cc(cc%18c%17[O]%14[Tb]%14%1731([O]%18C)([O]1c3c(C[N]%18%19Cc%20cc(cc(c%20[O]%10[Ni]1%19([N](CC%18)(C)C)([OH]%11%17)[O]=C(O%13)C(C)(C)C)[O]9C)C)cc(C)cc3[O]%14C)OC(=[O]%16)C(C)(C)C)C)(Cc1cc(C)cc([O]8C)c1[O]5%15)CC[N]2(C)C)(OC(=[O]6)C(C)(C)C)[OH]7%12)CC[N]4(C)C.[O-]Cl(=O)(=O)=O.O.O
• Title of publication: Hexanuclear, Heterometallic, Ni3Ln3 Complexes Possessing O-Capped Homo- and Heterometallic Structural Subunits: SMM Behavior of the Dysprosium Analogue.
• Authors of publication: Goura, Joydeb; Guillaume, Rogez; Rivière, Eric; Chandrasekhar, Vadapalli
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 15
• Pages of publication: 7815
• a: 25.18 ± 0.005 Å
• b: 25.18 ± 0.005 Å
• c: 22.779 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 120 ± 0.005°
• Cell volume: 12508 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 165
• Hermann-Mauguin space group symbol: P -3 c 1
• Hall space group symbol: -P 3 2"c
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No