Information card for entry 2206281

Structure parameters

• Formula: C37 H41 Cl Fe N2 Ni O2 P2 S3
• Calculated formula: C37 H41 Cl Fe N2 Ni O2 P2 S3
• SMILES: [Ni]12(Cl)([S]3[Fe]45(SCC[N]5(CC3)CC[S]14)(C#[O])C#[O])[P](CCC[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.N#CC
• Title of publication: 1,3-Bis(diphenylphosphino)propane-2κ^2^<i>P</i>,<i>P</i>'-dicarbonyl-1κ^2^<i>C</i>-chloro-2κ<i>Cl</i>-{μ-2,2',2''-nitrilotriethanethiolato(3‒)-1κ^4^<i>N</i>,<i>S</i>,<i>S</i>',<i>S</i>'':2κ^2^<i>S</i>,<i>S</i>'}iron(II)nickel(II) acetonitrile solvate
• Authors of publication: Duff, S. E.; Hitchcock, P. B.; Davies, S. C.; Barclay, J. E.; Evans, D. J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: m1316 - m1319
• a: 20.6025 ± 0.0004 Å
• b: 12.4769 ± 0.0002 Å
• c: 29.709 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7636.9 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 9
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes