Information card for entry 7025294

Structure parameters

• Formula: C66 H126 Cl4 N24 Ni8 O52.5
• Calculated formula: C66 H84 Cl4 N24 Ni8 O52.5
• SMILES: [Ni]12345OC6C(O[Ni]78([O]=6)([NH2]CCC[NH]8CCC[NH2]7)[OH2])=[N]4c4cc([N]6[Ni]78(OC9C(O[Ni]%10%11([O]=9)([NH2]CCC[NH]%10CCC[NH2]%11)[OH2])=[N]7c7cc([N]3=C3C(=[O][Ni]9%10(O3)([NH](CCC[NH2]9)CCC[NH2]%10)[OH2])O1)ccc7)(OC1C6O[Ni]36([O]=1)([NH2]CCC[NH]6CCC[NH2]3)[OH2])OC1C(O[Ni]36([O]=1)([NH2]CCC[NH]6CCC[NH2]3)[OH2])=[N]8c1cc([N]5=C3C(O2)=[O][Ni]25(O3)([NH2]CCC[NH]5CCC[NH2]2)[OH2])ccc1)ccc4.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Variation of the ground spin state in homo- and hetero-octanuclear copper(ii) and nickel(ii) double-star complexes with a meso-helicate-type metallacryptand core
• Authors of publication: Pardo, Emilio; Dul, Marie-Claire; Lescouëzec, Rodrigue; Chamoreau, Lise-Marie; Journaux, Yves; Pasán, Jorge; Ruiz-Pérez, Catalina; Julve, Miguel; Lloret, Francesc; Ruiz-García, Rafael; Cano, Joan
• Journal of publication: Dalton Transactions
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 20
• Pages of publication: 4786
• a: 20.3117 ± 0.0003 Å
• b: 17.8243 ± 0.0003 Å
• c: 18.3675 ± 0.0003 Å
• α: 104.487 ± 0.001°
• β: 115.984 ± 0.001°
• γ: 92.985 ± 0.001°
• Cell volume: 5686.82 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.118
• Residual factor for significantly intense reflections: 0.0866
• Weighted residual factors for significantly intense reflections: 0.2346
• Weighted residual factors for all reflections included in the refinement: 0.2733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No