Information card for entry 4348148

Structure parameters

• Formula: C88 H104 Cl4 N12 Ni4 O40 Tb4
• Calculated formula: C88 H104 Cl4 N12 Ni4 O40 Tb4
• SMILES: c12cc(cc3c1[O]1[Ni]4567[N](CC[NH]4CC[N]5=C3)=Cc3cc(C)cc4c3[O]6[Tb]3561([OH]C4)([O]7[Tb]14789([OH]3)[O]3c%10c(C=[N]%11CC[NH]%12CC[N]%13=Cc%14cc(cc(c%14[O]7[Ni]3%11%12%13[O]4[Tb]347%11%12([O]%13c%14c(C=[N]%15CC[NH]%16CC[N]%17=Cc%18cc(cc(c%18[O]7[Ni]%13%15%16%17[O]4[Tb]47%13%15([O]%16c%17c(C=[N]%18CC[NH]%19CC[N]%20=Cc%21cc(cc(c%21[O]%13[Ni]%16%18%19%20[O]57)C[OH]%15)C)cc(C)cc%17C[OH]4)([OH]%11)[OH]6)C[OH]%12)C)cc(C)cc%14C[OH]3)[OH]8)C[OH]9)C)cc(C)cc%10C[OH]1)[OH]C2)C.[Cl-].[Cl-].O.O.O.O.[Cl-].[Cl-].O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Octanuclear Heterobimetallic {Ni4Ln4} Assemblies Possessing Ln4 Square Grid [2 ×2] Motifs: Synthesis, Structure, and Magnetism.
• Authors of publication: Biswas, Sourav; Goura, Joydeb; Das, Sourav; Topping, Craig V.; Brambleby, Jamie; Goddard, Paul A.; Chandrasekhar, Vadapalli
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 17
• Pages of publication: 8422 - 8436
• a: 34.0802 ± 0.0016 Å
• b: 34.0802 ± 0.0016 Å
• c: 34.0802 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 39583 ± 3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 220
• Hermann-Mauguin space group symbol: I -4 3 d
• Hall space group symbol: I -4bd 2c 3
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0687
• Weighted residual factors for all reflections included in the refinement: 0.0701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No