Information card for entry 7031592

Structure parameters

• Formula: C104 H88 Cl2 Ho2 N20 Ni8 O50
• Calculated formula: C104 H88 Cl2 Ho2 N20 Ni8 O50
• SMILES: c12cccc3c1[n]1[Ho]45(O2)([OH2])(O[N]2=Cc6[n]7c8c(cccc8cc6)[O]6[Ni]827([OH]C)[O]4[Ni]2479[n]%10c%11c(cccc%11ccc%10C=[N]2O5)[O]29[Ni]59%10%11O[N]%12=Cc%13[n]%14c%15c([O]%16%17[Ni]%18%19%12%14[O]%12%14c%20cccc%21c%20[n]%20c(cc%21)C=[N]%21[Ni]%17%14%20([O]%14c%17c%20[n]%22c(C=[N]%23[O]5[Ni]5%2462[n]2c6c([O]87%24)cccc6ccc2C=[N]5O[Ni]%12%14%22%23[O]%18[N]%11=Cc2[n]9c5c([O]4%10)cccc5cc2)ccc%20ccc%17)[O]2[Ho]45([n]6c7c(cccc7ccc6C=[N]4=O)O5)([OH2])([OH2])(O%21)O[N]4=Cc5[n]6c7c(cccc7cc5)[O]%19[Ni]%16246[OH]C)cccc%15cc%13)([N](=Cc1cc3)=O)[OH2].[O-]Cl(=O)(=O)=O.O.O.CO.O.O.O.O.[O-]Cl(=O)(=O)=O.O.O.CO.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: 18.181 ± 0.005 Å
• b: 21.581 ± 0.005 Å
• c: 17.132 ± 0.004 Å
• α: 90°
• β: 114.918 ± 0.005°
• γ: 90°
• Cell volume: 6096 ± 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: 0.2002
• Residual factor for significantly intense reflections: 0.0852
• Weighted residual factors for significantly intense reflections: 0.1804
• Weighted residual factors for all reflections included in the refinement: 0.2362
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No