Information card for entry 7031591

Structure parameters

• Formula: C102 H74 Gd2 N22 Ni8 O46
• Calculated formula: C102 H74 Gd2 N22 Ni8 O46
• SMILES: C1c2ccc3c4[n]2[Gd]25(N=1=O)([OH2])([OH2])(O[N]1=Cc6[n]7c8c(cccc8cc6)[O]6[Ni]89%10%11[n]%12c%13c%14cccc%13ccc%12C=[N]8O[Ni]8%12%13%15[n]%16c%17c%18cccc%17ccc%16C=[N]8[O]%11[Ni]8%11%16%17[n]%19c%20c(cccc%20ccc%19C=[N]8[O]%13[Ni]8%13%19%20[n]%21c%22c(cccc%22ccc%21C=[N]8O%16)[O]8%19[Ni]%16%19%21([n]%22c(C=[N]%16O[Gd]%16%23%24(N(=Cc%25ccc%26c([n]%16%25)c(ccc%26)O%23)=O)([OH2])([OH2])O[N]%16=Cc%23[n]%25c%26c(cccc%26cc%23)[O]%20[Ni]8%16%25(OC)[O]%21%24)ccc8c%22c(ccc8)[O]%12%13%19)[O]%15%18)[O]%17[Ni]8%12%13([n]%15c(C=[N]8O2)ccc2c%15c(ccc2)[O]9%11%12)[O]%10%14[Ni]176(OC)[O]5%13)Oc4ccc3.O=N(=O)[O-].O.O.O.O.O.O.O=N(=O)[O-].O.O.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: 18.148 ± 0.005 Å
• b: 21.542 ± 0.006 Å
• c: 17.094 ± 0.005 Å
• α: 90°
• β: 114.989 ± 0.005°
• γ: 90°
• Cell volume: 6057 ± 3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2288
• Residual factor for significantly intense reflections: 0.0931
• Weighted residual factors for significantly intense reflections: 0.2138
• Weighted residual factors for all reflections included in the refinement: 0.2826
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No