Information card for entry 7006319

Structure parameters

• Formula: C96 H96 Cl12 Ni6 S24
• Calculated formula: C96 H96 Cl12 Ni6 S24
• SMILES: C(CSc1ccc(cc1)Cl)[S]1[Ni]23[S](CCSc4ccc(Cl)cc4)[Ni]4([S]3CCSc3ccc(cc3)Cl)[S](CCSc3ccc(cc3)Cl)[Ni]3([S](CCSc5ccc(cc5)Cl)[Ni]5([S](CCSc6ccc(cc6)Cl)[Ni]6([S](CCSc7ccc(cc7)Cl)[Ni]1([S]2CCSc1ccc(cc1)Cl)[S]6CCSc1ccc(cc1)Cl)[S]5CCSc1ccc(cc1)Cl)[S]3CCSc1ccc(cc1)Cl)[S]4CCSc1ccc(cc1)Cl
• Title of publication: Hexanuclear [Ni6L12] metallacrown framework consisting of NiS4 square-planar and NiS5 square-pyramidal building blocks.
• Authors of publication: Angamuthu, Raja; Kooijman, Huub; Lutz, Martin; Spek, Anthony L.; Bouwman, Elisabeth
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 41
• Pages of publication: 4641 - 4643
• a: 11.8667 ± 0.0012 Å
• b: 13.9186 ± 0.0012 Å
• c: 18.843 ± 0.002 Å
• α: 75.996 ± 0.011°
• β: 76.08 ± 0.011°
• γ: 74.991 ± 0.013°
• Cell volume: 2863.7 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1311
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No