Hökelek Tuncer, Akduran Nurcan, Özkaya Safiye, Necefoğlu Hacali
Department of Physics, Hacettepe University, 06800 Beytepe, Ankara, Turkey.
SANAEM, Saray Mahallesi, Atom Caddesi, No. 27, 06980 Saray-Kazan, Ankara, Turkey.
Acta Crystallogr E Crystallogr Commun. 2017 Apr 13;73(Pt 5):708-712. doi: 10.1107/S2056989017005564. eCollection 2017 May 1.
The asymmetric unit of the title one-dimensional polymeric compound, {[Co(CHO)(HO)]·2HO} , contains one Co cation situated on a centre of inversion, one-half of a coordinating water mol-ecule, one 2,4,6-tri-methyl-benzoate (TMB) anion together with one coordinating and one non-coordinating water mol-ecule; the TMB anion acts as a monodentate ligand. In the anion, the carboxyl-ate group is twisted away from the attached benzene ring by 84.9 (2)°. The Co atom is coordinated by two TMB anions and two water mol-ecules in the basal plane, while another water mol-ecule bridges the Co atoms in the axial directions, forming polymeric chains running along [001]. The coordination environment for the Co cation is a slightly distorted octa-hedron. The coordinating and bridging water mol-ecules link to the carboxyl-ate groups intra- and inter-molecular O-H⋯O hydrogen bonds, enclosing (6) ring motifs, while the coordinating, bridging and non-coordinating water mol-ecules link to the carboxyl-ate groups and the coordinating water mol-ecules link to the non-coordinating water mol-ecules O-H⋯O hydrogen bonds, enclosing (8) and (8) ring motifs. Weak C-H⋯O and C-H⋯π inter-actions may further stabilize the crystal structure.
标题一维聚合物化合物{[Co(CHO)(HO)]·2HO}的不对称单元包含一个位于对称中心的Co阳离子、半个配位水分子、一个2,4,6-三甲基苯甲酸酯（TMB）阴离子以及一个配位水分子和一个非配位水分子；TMB阴离子作为单齿配体。在阴离子中，羧酸根基团与相连的苯环扭转了84.9 (2)°。Co原子在基面由两个TMB阴离子和两个水分子配位，而另一个水分子在轴向桥连Co原子，形成沿[001]方向延伸的聚合物链。Co阳离子的配位环境是一个稍有畸变的八面体。配位和桥连水分子通过分子内和分子间的O-H⋯O氢键与羧酸根基团相连，形成(6)环 motif，而配位、桥连和非配位水分子通过O-H⋯O氢键与羧酸根基团相连，配位水分子与非配位水分子相连，形成(8)和(8)环 motif。弱的C-H⋯O和C-H⋯π相互作用可能进一步稳定晶体结构。
