Information card for entry 7040183

Structure parameters

• Formula: C94 H106 Cl4 N4 Ni5 O22
• Calculated formula: C81 H74 Cl4 N4 Ni5 O21
• SMILES: [Ni]12345[O]6(C)[Ni]789([O]%10[Ni]6%11%12([O]4C(=O)c4c([N]%11=Cc6c(O%12)ccc%11c6cccc%11)ccc(Cl)c4)[O]=C4[O]3[Ni]36([O]1([Ni]1%11([O]2C(=[O]7)c2c([N]%11=Cc7c(O1)ccc1c7cccc1)ccc(Cl)c2)([O]=C([O]59)c1c([N]8=Cc2c%10ccc5c2cccc5)ccc(Cl)c1)[O]3c1c(C=[N]6c2c4cc(Cl)cc2)c2c(cc1)cccc2)C)([OH]C)[OH]C)[OH]C.OC.OC.OC.OC
• 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: 14.472 ± 0.002 Å
• b: 14.473 ± 0.002 Å
• c: 24.048 ± 0.004 Å
• α: 101.736 ± 0.008°
• β: 96.477 ± 0.008°
• γ: 116.529 ± 0.007°
• Cell volume: 4291.5 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0791
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1539
• Weighted residual factors for all reflections included in the refinement: 0.1623
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No