SQUEEZE for treating severely disordered solvent molecules in the refinement of the otherwise ordered crystal structures of [Cd(C12H10N4)(C15H9O2)2(CH3OH)]·0.5H2O·CH3OH and [Cd(C12H10N4)1.5(C15H9O2)2]·CH3OH

Abstract

In the refinement of the crystal structure of [Cd(C<sub>12</sub>H<sub>10</sub>N<sub>4</sub>)(C<sub>15</sub>H<sub>9</sub>O<sub>2</sub>)<sub>2</sub>(CH<sub>3</sub>OH)]<sup>.</sup>0.5H<sub>2</sub>O<sup>.</sup>CH<sub>3</sub>OH, the lattice water molecule was not located by difference Fourier synthesis but was instead deduced by using <em>SQUEEZE</em> owing to severe disorder of the water molecule in the otherwise ordered crystal structure. Similarly deduced were the two symmetry-independent methanol molecules in [Cd(C<sub>12</sub>H<sub>10</sub>N<sub>4</sub>)<sub>1.5</sub>(C<sub>15</sub>H<sub>9</sub>O<sub>2</sub>)<sub>2</sub>]<sup>.</sup>CH<sub>3</sub>OH. The first coordination polymer adopts a chain motif and the second a layer motif; for both, the <em>N</em>-heterocycle functions as a bridge to connect adjacent metal atoms. The solvent molecules are presumed to reside in voids, which are themselves connected into channels. The crystallographic program <em>Crystal Explorer</em> was used in the illustration of the channels. Crystal data C<sub>44</sub>H<sub>37</sub>N<sub>4</sub>O<sub>6.5</sub>Cd: <em>FW</em> = 838.18, monoclinic, <em>P</em>2<sub>1</sub>/<em>n</em>, <em>a</em> = 16.7871(4) Å, <em>b</em> = 26.5431(5) Å, <em>c</em> = 18.7034(5) Å, <em>b</em> = 111.915(3)°, <em>V</em> = 7731.7(3) Å<sup>3</sup>. Crystal data for C<sub>49</sub>H<sub>38</sub>N<sub>6</sub>O<sub>5.5</sub>Cd: <em>FW</em> = 911.25, monoclinic, <em>P</em>2<sub>1</sub>/<em>c</em>, <em>a</em> = 11.0586(3) Å, <em>b</em> = 23.5007(6) Å, <em>c</em> = 17.3454(5) Å, <em>b</em> = 105.626(3)°, <em>V</em> = 4341.2(2) Å<sup>3</sup>.