Information card for entry 4344752

Structure parameters

• Formula: C136 H105 Cl7 N9 Ni5 O25
• Calculated formula: C136 H86 Cl7 N9 Ni5 O25
• SMILES: [Ni]12345[O]6[Ni]789([O]%10[Ni]%11%12([O]8c8ccc%13c(c8C=[N]%12c8c(C(=O)O%11)cc(Cl)cc8)cccc%13)([O]=C(O9)c8c(/N=C9/c%11ccccc%11C(=O)C(=C9)O)ccc(Cl)c8)[O]=C8C%10=CC(=Nc9c(C(=[O][Ni]%10%11%12%13[O]1C(=[O][Ni]1%14([O]%12c%12c(C=[N]%14c%14c(C(=O)O1)cc(Cl)cc%14)c1c(cc%12)cccc1)([O]%11c1c(C=[N]%13c%11c(C([O]2%10)=[O]7)cc(Cl)cc%11)c2ccccc2cc1)[OH]C)c1cc(Cl)ccc1[N]5=Cc1c6ccc2c1cccc2)O4)cc(Cl)cc9)c1c8cccc1)[O]=C(O3)c1c(/N=C2/c3ccccc3C(=O)C(=C2)O)ccc(Cl)c1.[NH+](CC)(CC)CC.[NH+](CC)(CC)CC
• Title of publication: "Ligands-with-Benefits": Naphthalene-Substituted Schiff Bases Yielding New Ni(II) Metal Clusters with Ferromagnetic and Emissive Properties and Undergoing Exciting Transformations.
• Authors of publication: Perlepe, Panagiota S.; Cunha-Silva, Luís; Gagnon, Kevin J.; Teat, Simon J.; Lampropoulos, Christos; Escuer, Albert; Stamatatos, Theocharis C.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 3
• Pages of publication: 1270 - 1277
• a: 18.01 ± 0.004 Å
• b: 18.427 ± 0.004 Å
• c: 22.874 ± 0.005 Å
• α: 103.96 ± 0.009°
• β: 91.535 ± 0.009°
• γ: 92.898 ± 0.01°
• Cell volume: 7352 ± 3 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: 0.059
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1454
• Weighted residual factors for all reflections included in the refinement: 0.1506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No