Crystal structure of [1,3-bis(diphenylphosphanyl)propane-κ2P,P′](N,N′-dimethylthiourea-κS)(thiocyanato-κN)copper(I)

• Main Authors: Yupa Wattanakanjana, Arunpatcha Nimthong-Roldán, Janejira Ratthiwan
• Format: Article
• Language: English
• Published: International Union of Crystallography 2015-03-01
• Series: Acta Crystallographica Section E: Crystallographic Communications
• Subjects: crystal structure; N,N′-dimethylthiourea; copper(I) complex; hydrogen bonding
• Online Access: http://scripts.iucr.org/cgi-bin/paper?S2056989015002479

The asymmetric unit of the title compound, [Cu(NCS)(C3H8N2S)(C27H26P2)], contains two independent mononuclear complex molecules. In each, the CuI ion exhibits a distorted tetrahedral geometry by coordination with two P atoms from one 1,3-bis(diphenylphosphino)propane (dppm) ligand, one terminal S atom of one N,N′-dimethylthiourea (dmtu) ligand and one terminal N atom of the thiocyanato ligand. The dppp ligand is involved in a bidentate coordination mode with the CuI ion, forming a six-membered CuP2C3 ring. In both molecules, the coordination of the dmtu ligand is further stabilized by an intramolecular N—H...N hydrogen bond with an S(6) graph-set motif. In the crystal, molecules are linked by N—H...S hydrogen bonds forming a zigzag chain along the a-axis direction. In one independent molecule, one of the phenyl rings of the dppp ligand is disordered over two sites with refined occupancies 0.639 (11):0.361 (11) and this corresponds with a mutual disorder of the dmtu ligand in the other independent molecule giving the same ratio of refined occupancies. The structure was refined as a two-component inversion twin.