Information card for entry 7031593

Structure parameters

• Formula: C108 H82 Cl4 N20 Ni8 O36 Tb2
• Calculated formula: C108 H82 Cl4 N20 Ni8 O36 Tb2
• SMILES: C1=N(=O)[Tb]234([OH]C)([n]5c1ccc1cccc(O2)c51)(O[N]1=Cc2[n]5c6c(cc2)cccc6[O]2[Ni]615([O]15c7cccc8ccc9[n](c78)[Ni]7821[N](O[Ni]12%10%11[n]%12c%13c%14[O]2[Ni]2%15%16%17[N]%18O[Tb]%19%20%21(N(=Cc%22ccc%23cccc(O%20)c%23[n]%19%22)=O)(O[N]%19=Cc%20[n]%22c%23c(cc%20)cccc%23[O]%20[Ni]%19%22([O]%19%15c%15cccc%22ccc%23[n](c%15%22)[Ni]%15%20%19([N](O[Ni]%19%20%22([n]%24c%25c([O]%20[Ni]%20%265([N](O3)=Cc3[n]%20c5c(cc3)cccc5[O]7%19%26)[O]46)cccc%25ccc%24C=[N]%22[O]%11%15)[O]8[N]%10=Cc%12ccc%13ccc%14)=C%23)[O]1%16c1cccc3ccc([n]2c13)C=%18)([O]%17%21)[OH]C)([OH]C)[OH]C)=C9)OC)OC.C(Cl)Cl.O.O.O.O.C(Cl)Cl.O.O.O.O
• Title of publication: S-shaped decanuclear heterometallic [Ni8Ln2] complexes [Ln(iii) = Gd, Tb, Dy and Ho]: theoretical modeling of the magnetic properties of the gadolinium analogue.
• Authors of publication: Hossain, Sakiat; Das, Sourav; Chakraborty, Amit; Lloret, Francesc; Cano, Joan; Pardo, Emilio; Chandrasekhar, Vadapalli
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 26
• Pages of publication: 10164 - 10174
• a: 18.595 ± 0.005 Å
• b: 21.805 ± 0.005 Å
• c: 17.277 ± 0.005 Å
• α: 90 ± 0.005°
• β: 116.236 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 6284 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.148
• Residual factor for significantly intense reflections: 0.1048
• Weighted residual factors for significantly intense reflections: 0.2642
• Weighted residual factors for all reflections included in the refinement: 0.2915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No