Information card for entry 7031590

Structure parameters

• Formula: C100 H72 Cl2 Dy2 N20 Ni8 O52
• Calculated formula: C100 H72 Cl2 Dy2 N20 Ni8 O52
• SMILES: c12cccc3c1[n]1c(cc3)C=[N]3O[Ni]4567[n]8c9C=[N]4[O]4[Ni]%10%11%12%13[n]%14c(C=[N]%10[O]6[Ni]6%10%15%16[n]%17c%18c(cccc%18ccc%17C=[N]6O%12)[O]6%10[Ni]%10%12%17([n]%18c%19c([O]%15%12)cccc%19ccc%18C=[N]%10O[Dy]%10%12%15([n]%18c%19c(O%10)cccc%19ccc%18C=N%15=O)([OH2])(O[N]%10=Cc%15[n]%18c%19c(cccc%19cc%15)[O]7%16[Ni]6%10%18([O]5c5c8c(cc9)ccc5)[O]%17%12)[OH2])[OH2])ccc5c%14c(ccc5)[O]%11[Ni]5678[n]9c%10c%11cccc%10ccc9C=[N]5O[Dy]59%10([n]%12c%14c(O5)cccc%14ccc%12C=N9=O)([OH2])([OH2])[O]7[Ni]579([n]%12c%14c([O]9[Ni]134([O]267)[O]%138%11)cccc%14ccc%12C=[N]5O%10)[OH2].O.O.O.O.O.[O-]Cl(=O)(=O)=O.O.O.O.O.O.O.O.O.[O-]Cl(=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: 18.104 ± 0.005 Å
• b: 21.575 ± 0.005 Å
• c: 17.072 ± 0.005 Å
• α: 90 ± 0.005°
• β: 115.356 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 6026 ± 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: 0.2186
• Residual factor for significantly intense reflections: 0.1124
• Weighted residual factors for significantly intense reflections: 0.2641
• Weighted residual factors for all reflections included in the refinement: 0.3278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No