Information card for entry 7000908

Structure parameters

• Chemical name: 04slh037/100
• Formula: C27 H26 N7 Ni O6 P S2
• Calculated formula: C27 H26 N7 Ni O6 P S2
• SMILES: c1(ccc(cc1)OC)P1(OCC)=[S][Ni]23([n]4c(c5cccc[n]35)nc(c3ccccn3)nc4c3cccc[n]23)([OH2])S1.N(=O)(=O)[O-]
• 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: 10.578 ± 0.003 Å
• b: 11.808 ± 0.004 Å
• c: 13.972 ± 0.007 Å
• α: 113.89 ± 0.04°
• β: 104.8 ± 0.03°
• γ: 96.21 ± 0.02°
• Cell volume: 1497.9 ± 1.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1419
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1497
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No