Information card for entry 7040187

Structure parameters

• Formula: C76 H60 Cl4 N4 Na4 Ni2 O18
• Calculated formula: C76 H56 Cl4 N4 Na4 Ni2 O18
• SMILES: [Na+].O1C(=O)c2c(ccc(Cl)c2)[N]2=Cc3c(ccc4c3cccc4)O[Ni]3421Oc1ccc2ccccc2c1C=[N]3c1ccc(Cl)cc1C(=O)O4.O.OC.CO.[Na+]
• 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: 7.5505 ± 0.0016 Å
• b: 18.877 ± 0.004 Å
• c: 26.086 ± 0.006 Å
• α: 79.415 ± 0.011°
• β: 86.09 ± 0.01°
• γ: 89.411 ± 0.01°
• Cell volume: 3646.3 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.222
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No