Information card for entry 2010996

Structure parameters

• Chemical name: diaqua(1,7-dioxa-4-thia-10-azacyclododecane)nickel(II) nitrate
• Formula: C8 H21 N3 Ni O10 S
• Calculated formula: C8 H21 N3 Ni O10 S
• SMILES: [Ni]123([OH2])([OH2])[S]4CC[O]2CC[NH]1CC[O]3CC4.N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: The Ni^II^, Hg^II^ and Cu^II^ complexes of 12-membered-ring mixed-donor macrocycles
• Authors of publication: Marcus, Sebastian T.; Gahan, Lawrence R.; Bernhardt, Paul V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 6
• Pages of publication: 655 - 658
• a: 8.7242 ± 0.0003 Å
• b: 8.7242 ± 0.0003 Å
• c: 37.102 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2445.6 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for all reflections included in the refinement: 0.0777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes