Information card for entry 7040186

Structure parameters

• Formula: C128 H118 Cl22 N8 Ni6 O24
• Calculated formula: C126 H114 Cl18 N8 Ni6 O24
• SMILES: C12c3c([N]4=Cc5c(O[Ni]6784[O]2[Ni]24([OH]9[Ni]%10%11([OH]2[Ni]2%12([N](c%13c(C(=O)O2)cc(cc%13)Cl)=Cc2c(ccc%13c2cccc%13)O%12)([O]=C2c%12c([N]%13=Cc%14c(O[Ni]%15%16%13([N](c%13c(C(=[O][Ni]%17%189([O]=1)[N](c1c(C(=O)O%17)cc(cc1)Cl)=Cc1c(ccc9ccccc19)O%18)[O]%11%15)cc(cc%13)Cl)=Cc1c(O%16)ccc9c1cccc9)[O]%102)ccc1c%14cccc1)ccc(c%12)Cl)OC(=[O]74)c1c([N]6=Cc2c(O8)ccc4c2cccc4)ccc(c1)Cl)([OH2])[OH2])([OH2])[OH2])ccc1c5cccc1)ccc(c3)Cl.[NH+](CC)(CC)CC.C(Cl)Cl.ClCCl.ClCCl.[NH+](CC)(CC)CC.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: Structural diversity in Ni(II) cluster chemistry: Ni5, Ni6, and {NiNa2}n complexes bearing the Schiff-base ligand N-naphthalidene-2-amino-5-chlorobenzoic acid.
• Authors of publication: Perlepe, Panagiota S.; Cunha-Silva, Luís; Bekiari, Vlasoula; Gagnon, Kevin J.; Teat, Simon J.; Escuer, Albert; Stamatatos, Theocharis C.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 25
• Pages of publication: 10256 - 10270
• a: 14.7531 ± 0.0012 Å
• b: 18.2554 ± 0.0016 Å
• c: 26.332 ± 0.002 Å
• α: 90°
• β: 99.008 ± 0.004°
• γ: 90°
• Cell volume: 7004.4 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1046
• Residual factor for significantly intense reflections: 0.0986
• Weighted residual factors for significantly intense reflections: 0.2556
• Weighted residual factors for all reflections included in the refinement: 0.2603
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No