Information card for entry 2102691

Structure parameters

• Formula: C12 H24 I6 Ni S6
• Calculated formula: C12 H24 I6 Ni S6
• SMILES: [Ni]1234([S]5CC[S]1CC[S]2CC5)[S]1CC[S]3CC[S]4CC1.I[I-]I.I[I-]I
• Title of publication: Extended structures of polyiodide salts of transition metal macrocyclic complexes
• Authors of publication: Blake, Alexander J.; Li, Wan-Sheung; Lippolis, Vito; Parsons, Simon; Schröder, Martin
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: 81 - 92
• a: 9.445 ± 0.0018 Å
• b: 9.042 ± 0.002 Å
• c: 16.449 ± 0.003 Å
• α: 90°
• β: 97.83 ± 0.03°
• γ: 90°
• Cell volume: 1391.7 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes