TY - JOUR

T1 - [N,N-Bis(2-hy­droxy­eth­yl)di­thio­carbamato-[kappa]2S,S']bis­(tri­phenyl­phosphane-[kappa]P)copper(I) chloro­form monosolvate: crystal structure, Hirshfeld surface analysis and solution NMR measurements

AU - Tan, Sang Loon

AU - Yeo, Chien Ing

AU - Heard, Peter J.

AU - Akien, Geoffrey Richard

AU - Halcovitch, Nathan Ross

AU - Tiekink, Edward R.T.

PY - 2016/12

Y1 - 2016/12

N2 - The title compound, [Cu(C5H5NO2S2)(C18H15P)2]·CHCl3, features a tetra­hedrally coordinated CuI atom within a P2S2 donor set defined by two phosphane P atoms and by two S atoms derived from a symmetrically coordinating di­thio­carbamate ligand. Both intra- and inter­molecular hy­droxy-O-H...O(hydroxy) hydrogen bonding is observed: the former closes an eight-membered {...HOC2NC2O} ring, whereas the latter connects centrosymmetrically related mol­ecules into dimeric aggregates via eight-membered {...H-O...H-O}2 synthons. The complex mol­ecules are arranged to form channels along the c axis in which reside the chloro­form mol­ecules, being connected by Cl...[pi](arene) and short S...Cl [3.3488 (9) Å] inter­actions. The inter­molecular inter­actions have been investigated further by Hirshfeld surface analysis, which shows the conventional hydrogen bonding to be very localized with the main contributors to the surface, at nearly 60%, being H...H contacts. Solution NMR studies indicate that whilst the same basic mol­ecular structure is retained in solution, the tri­phenyl­phosphane ligands are highly labile, exchanging rapidly with free Ph3P at room temperature.

AB - The title compound, [Cu(C5H5NO2S2)(C18H15P)2]·CHCl3, features a tetra­hedrally coordinated CuI atom within a P2S2 donor set defined by two phosphane P atoms and by two S atoms derived from a symmetrically coordinating di­thio­carbamate ligand. Both intra- and inter­molecular hy­droxy-O-H...O(hydroxy) hydrogen bonding is observed: the former closes an eight-membered {...HOC2NC2O} ring, whereas the latter connects centrosymmetrically related mol­ecules into dimeric aggregates via eight-membered {...H-O...H-O}2 synthons. The complex mol­ecules are arranged to form channels along the c axis in which reside the chloro­form mol­ecules, being connected by Cl...[pi](arene) and short S...Cl [3.3488 (9) Å] inter­actions. The inter­molecular inter­actions have been investigated further by Hirshfeld surface analysis, which shows the conventional hydrogen bonding to be very localized with the main contributors to the surface, at nearly 60%, being H...H contacts. Solution NMR studies indicate that whilst the same basic mol­ecular structure is retained in solution, the tri­phenyl­phosphane ligands are highly labile, exchanging rapidly with free Ph3P at room temperature.

KW - crystal structure

KW - copper

KW - di­thio­carbamate

KW - hydrogen bonding

KW - Hirshfeld surface analysis

KW - NMR

U2 - 10.1107/S2056989016017837

DO - 10.1107/S2056989016017837

M3 - Journal article

VL - 72

SP - 1799

EP - 1805

JO - Acta Crystallographica Section E: Crystallographic Communications

JF - Acta Crystallographica Section E: Crystallographic Communications

IS - 12

ER -