Information card for entry 2206192

Structure parameters

• Formula: C34 H39.5 Cl Fe N3.5 Ni O4 P2 S3
• Calculated formula: C34 H38 Cl Fe N3.5 Ni O4 P2 S3
• SMILES: [Ni]12(Cl)([S]3[Fe]45([S]1CC[N]5(CC3)CCS4(=O)=O)(N=O)N=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>'-{μ-2-[bis(2-mercaptoethyl)amino]ethanesulfinato(3‒)-1κ^4^<i>N</i>,<i>S</i>,<i>S</i>',<i>S</i>'':2κ^2^<i>S</i>,<i>S</i>'}chloro-2κ<i>Cl</i>-dinitroso-1κ^2^<i>N</i>-iron(II)nickel(II) acetonitrile hemisolvate
• 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: m1313 - m1315
• a: 16.5125 ± 0.0005 Å
• b: 17.8156 ± 0.0006 Å
• c: 25.5801 ± 0.0008 Å
• α: 90°
• β: 99.913 ± 0.002°
• γ: 90°
• Cell volume: 7412.8 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2251
• Residual factor for significantly intense reflections: 0.1079
• Weighted residual factors for significantly intense reflections: 0.2066
• Weighted residual factors for all reflections included in the refinement: 0.2559
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes