Information card for entry 7021202

Structure parameters

• Formula: C25 H40 Cl2 N6 Ni O4 P2 S4
• Calculated formula: C25 H40 Cl2 N6 Ni O4 P2 S4
• SMILES: [Ni]1234([S]=P(OC(C)C)(OC(C)C)N1C(=S)Nc1[n]2cccc1)[S]=P(OC(C)C)(OC(C)C)N3C(=S)Nc1[n]4cccc1.C(Cl)Cl
• Title of publication: Complexation properties of N-thiophosphorylated thiourea 2-PyNHC(S)NHP(S)(OiPr)2 towards Ni(II).
• Authors of publication: Safin, Damir A; Babashkina, Maria G; Kubisiak, Piotr; Mitoraj, Mariusz P; Robeyns, Koen; Goovaerts, Etienne; Garcia, Yann
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 15
• Pages of publication: 5252 - 5257
• a: 11.5622 ± 0.0006 Å
• b: 16.9673 ± 0.0008 Å
• c: 20.7405 ± 0.0009 Å
• α: 85.69 ± 0.004°
• β: 82.885 ± 0.004°
• γ: 71.258 ± 0.004°
• Cell volume: 3820.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1078
• Residual factor for significantly intense reflections: 0.0775
• Weighted residual factors for significantly intense reflections: 0.2123
• Weighted residual factors for all reflections included in the refinement: 0.2323
• Goodness-of-fit parameter for all reflections included in the refinement: 0.909
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No