Information card for entry 4322990

Structure parameters

• Formula: C13 H28 Cl5 N3 Ni O8 S3
• Calculated formula: C13 H28 Cl5 N3 Ni O8 S3
• SMILES: [Ni]1234([S]5CC[S]1CC[S]2CC5)[NH]1CC[NH]3CC[NH]4CC1.Cl(=O)(=O)(=O)([O-]).Cl(=O)(=O)(=O)[O-].C(Cl)(Cl)Cl
• Title of publication: A Novel Mixed Macrocycle Complex of Nickel: Synthesis, Structure, and Redox Chemistry of [NiII([9]aneN3)([9]aneS3)](ClO4)2.CHCl3 ([9]aneN3 = 1,4,7-Triazacyclononane and [9]aneS3 = 1,4,7-Trithiacyclononane)
• Authors of publication: A. McAuley; S. Subramanian; M. J. Zaworotko; R. Atencio
• Journal of publication: Inorganic Chemistry
• Year of publication: 1998
• Journal volume: 37
• Pages of publication: 4607 - 4610
• a: 13.3911 ± 0.0008 Å
• b: 14.443 ± 0.0009 Å
• c: 13.6116 ± 0.0008 Å
• α: 90°
• β: 107.209 ± 0.001°
• γ: 90°
• Cell volume: 2514.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0368
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for all reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.0624
• Goodness-of-fit parameter for all reflections: 1.018
• Goodness-of-fit parameter for significantly intense reflections: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No