Kinzhybalo Vasyl, Janczak Jan
Institute of Low Temperature and Structure Research, Polish Academy of Sciences, PO Box 1410, 50-950 Wrocław, Poland.
Acta Crystallogr C. 2007 Aug;63(Pt 8):m357-60. doi: 10.1107/S0108270107030089. Epub 2007 Jul 14.
The structure of the title compound, [Mg(C(32)H(16)N(8))(H(2)O)].2C(5)H(4)ClN, comprises MgPcH(2)O [Pc is phthalocyaninate(2-)] and 3-chloropyridine solvent molecules interacting via O-H...N hydrogen bonds and pi-pi interactions. The central Mg atom is (4+1)-coordinated by four equatorial isoindole N atoms of the macrocycle and by the O atom of an axial water molecule. The MgPcH(2)O molecule is not planar, the Mg atom being displaced by 0.496 (2) A from the isoindole N(4) plane towards the water O atom. MgPcH(2)O molecules related by a twofold screw axis interact via O-H...N(azamethine) hydrogen bonds, forming a polymeric chain along the b axis, while those related by inversion centres form pi-pi interacting dimers.
标题化合物[Mg(C₃₂H₁₆N₈)(H₂O)].2C₅H₄ClN的结构由MgPcH₂O[Pc为邻苯二甲酰亚胺(2-)]和3-氯吡啶溶剂分子通过O-H...N氢键和π-π相互作用构成。中心Mg原子由大环的四个赤道面异吲哚N原子和一个轴向水分子的O原子以(4 + 1)配位。MgPcH₂O分子不是平面的，Mg原子从异吲哚N(4)平面朝着水分子O原子位移了0.496(2)Å。通过二重螺旋轴相关的MgPcH₂O分子通过O-H...N(氮杂甲亚胺)氢键相互作用，沿b轴形成聚合物链，而通过反演中心相关的分子形成π-π相互作用的二聚体。
