Information card for entry 7000909

Structure parameters

• Chemical name: 04lsh035/104
• Formula: C36 H40 N12 Ni2 O16 S2
• Calculated formula: C36 H40 N12 Ni2 O16 S2
• Title of publication: Investigation on the reactivity of dithiophosphonato/dithiophosphato NiII complexes towards 2,4,6-tris-2-pyridyl-1,3,5-triazine: developments and new perspectives
• Authors of publication: Aragoni, M. Carla; Arca, Massimiliano; Crespo, Miriam; Devillanova, Francesco A.; Hursthouse, Michael B.; Huth, Susanne L.; Isaia, Francesco; Lippolis, Vito; Verani, Gaetano
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 14
• Pages of publication: 2510 - 2520
• a: 8.5672 ± 0.0011 Å
• b: 11.0578 ± 0.0015 Å
• c: 11.8063 ± 0.0014 Å
• α: 71.926 ± 0.006°
• β: 77.024 ± 0.007°
• γ: 77.929 ± 0.007°
• Cell volume: 1024.3 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.147
• Residual factor for significantly intense reflections: 0.0867
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No