Information card for entry 7036590

Structure parameters

• Formula: C33 H66 I3 N9 Ni3 S6
• Calculated formula: C33 H65.5 I3 N9 Ni3 S6
• SMILES: [I]12[Ni]3456[S]7[Ni]891([S]1[Ni]%10%112([S]3C[C@@H]2[N]5(C[C@@H]([N]6(C2)C)C[S]4C)C)[S](C[C@@H]2[N]%10(C[C@@H]([N]%11(C2)C)C1)C)C)[S](C[C@@H]1[N]8(C[C@@H]([N]9(C1)C)C7)C)C.N#CC.N#CC.N#CC.[I-].[I-]
• Title of publication: Reaction of a polydentate cysteine-based ligand and its nickel(ii) complex with electrophilic and nucleophilic methyl-transfer reagents - from S-methylation to acetyl coenzyme A synthase reactivity.
• Authors of publication: Warner, D. S.; Limberg, C.; Oldenburg, F. J.; Braun, B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 42
• Pages of publication: 18378 - 18385
• a: 15.9082 ± 0.0003 Å
• b: 11.5304 ± 0.0002 Å
• c: 26.8321 ± 0.0005 Å
• α: 90°
• β: 94.447 ± 0.001°
• γ: 90°
• Cell volume: 4906.94 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1384
• Weighted residual factors for all reflections included in the refinement: 0.1422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No