Information card for entry 7008817

Structure parameters

• Formula: C44 H68 Ni4 O16 P4 S8
• Calculated formula: C44 H68 Ni4 O16 P4 S8
• SMILES: [Ni]123[S]=P(S1)(O[Ni](OP1(=[S][Ni]4(S1)[S]=P(S4)(O[Ni](OP(=[S]2)(S3)c1ccc(OC)cc1)([OH2])([OH2])([O]1CCCC1)[O]1CCCC1)c1ccc(OC)cc1)c1ccc(cc1)OC)([OH2])([OH2])([O]1CCCC1)[O]1CCCC1)c1ccc(OC)cc1
• Title of publication: A strategy for the build-up of transition-metal complexes containing tripodal [ArPOS2]2- and [ArPS3]2- ligands (Ar = 4-anisyl).
• Authors of publication: Shi, Weifeng; Shafaei-Fallah, Maryam; Anson, Christopher E.; Rothenberger, Alexander
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 24
• Pages of publication: 3909 - 3912
• a: 26.921 ± 0.005 Å
• b: 13.001 ± 0.003 Å
• c: 18.206 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6372 ± 2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1927
• Residual factor for significantly intense reflections: 0.1262
• Weighted residual factors for significantly intense reflections: 0.2775
• Weighted residual factors for all reflections included in the refinement: 0.3167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No