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[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. / Tan, Sang Loon; Yeo, Chien Ing; Heard, Peter J. et al.
In: Acta Crystallographica Section E: Crystallographic Communications, Vol. 72, No. 12, 12.2016, p. 1799-1805.Research output: Contribution to Journal/Magazine › Journal article › peer-review
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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
SN - 2056-9890
IS - 12
ER -