Trivalent Holmium in an Octahedral Cl3O3 Environment: Synthesis, Crystal Structure and Hirshfeld Surfaces of Coordination Compound with 2,2,2-Trichloro-N-(dimorpholinophosphoryl)acetamide


The reaction of HoCl3·6H2O with 2,2,2-trichloro-N-(dimorpholinophosphoryl)acetamide (carbacylamidophosphate (CAPh) type ligand, C10Cl3H8N3O4P, HL) in acetone-isopropanolic solution produces the title coordination compound [Ho(HL)2(H2O)Cl3] (1). The complex with a low for lanthanides coordination number 6 crystallizes in the triclinic space group P \(\overline{1}\). The unit cell parameters are a = 11.0587(11) Å, b = 14.2224(12) Å, c = 14.2520(11) Å, α = 116.192(9)°, β = 104.170(8)°, γ = 91.342 (8)°, V = 1927.8(3) Å3 and Z = 2. The HoIII ion is octahedrally coordinated by three chlorine ions, two O atoms of CAPh ligands phosphoryl groups and one O atom of water molecule. The [Ho(HL)2(H2O)Cl3] molecules are linked via Owater–H⋯Omorpholine hydrogen bonds, forming chains along [100] crystallographic direction. These chains are bound into a three-dimensional framework due to the Cmorpholine–H⋯Cl intermolecular hydrogen bonds. Hirshfeld surface analysis and two-dimensional fingerprint plots have been used to identify the intermolecular interactions presented in the crystal.

Graphic Abstract

The X-ray structure of hexacoordinate holmium(III) complex with the carbacylamidophosphate (CAPh) ligand 2,2,2-trichloro-N-(dimorpholinophosphoryl)acetamide (CCl3C(O)N(H)P(O)[N(CH2)4O]2) is reported and compare with the similar complex structures. Hirshfeld surface analysis employed to identify intermolecular interactions within the structure.

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Litsis, O.O., Ovchynnikov, V.A., Dyakonenko, V.V. et al. Trivalent Holmium in an Octahedral Cl3O3 Environment: Synthesis, Crystal Structure and Hirshfeld Surfaces of Coordination Compound with 2,2,2-Trichloro-N-(dimorpholinophosphoryl)acetamide. J Chem Crystallogr 51, 88–97 (2021).

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  • Ho3+ complex
  • Carbacylamidophosphate
  • Phosphoryl ligand
  • Six-coordinate geometry
  • Hirshfeld surface analysis
  • Fingerprint plots