10.6084/m9.figshare.5679136.v1 Corey L. Jones Corey L. Jones Elizabeth A. Marsden Elizabeth A. Marsden Adam C. Nevin Adam C. Nevin Benson M. Kariuki Benson M. Kariuki Mohan M. Bhadbhade Mohan M. Bhadbhade Adam D. Martin Adam D. Martin Timothy L. Easun Timothy L. Easun SrL.cif from Investigating the geometrical preferences of a flexible benzimidazolone-based linker in the synthesis of coordination polymers The Royal Society 2017 coordination polymer coordination network metal–organic framework crystallization flexible linker 2017-12-07 15:36:23 Dataset https://rs.figshare.com/articles/dataset/SrL_cif_from_Investigating_the_geometrical_preferences_of_a_flexible_benzimidazolone-based_linker_in_the_synthesis_of_coordination_polymers/5679136 A series of new group 2 coordination polymers, <b>MgL</b> = {MgL(H<sub>2</sub>O)(DMF)<sub>0.75</sub>}<sub>∞</sub>, <b>CaL</b> = {CaL(DMF)<sub>2</sub>}<sub>∞</sub>, <b>SrL</b> = {SrL(H<sub>2</sub>O)<sub>0.5</sub>}<sub>∞</sub> and <b>BaL</b> = {BaL(H<sub>2</sub>O)<sub>0.5</sub>}<sub>∞</sub>, were synthesized using a flexible benzimidazolone diacetic acid linker (<b>L</b>) in which the two carboxylic acid binding sites are connected to a planar core via {–CH<sub>2</sub>–} spacers that can freely rotate in solution. In a ‘curiosity-led' diversion from group 2 metals, the first row transition metal salts Mn<sup>2+</sup>, Cu<sup>2+</sup> and Zn<sup>2+</sup> were also reacted with <b>L</b> to yield crystals of <b>MnL =</b> {MnL(DMF)(H<sub>2</sub>O)<sub>3.33</sub>}<sub>∞</sub>, <b>Cu<sub>3</sub>L<sub>2</sub></b> = {Cu<sub>3</sub>L<sub>2</sub>(DMF)<sub>2</sub>(CHO<sub>2</sub>)<sub>2</sub>}<sub>∞</sub> and <b>ZnL</b> = {ZnL(DMF)}<sub>∞</sub>. Crystal structures were obtained for all seven materials. All structures form as two-dimensional sheets and, with the exception of <b>ZnL,</b> which displays tetrahedrally coordinated metal centres, and <b>Cu<sub>3</sub>L<sub>2,</sub></b> which contains square planar coordinated metal centres and Cu paddle wheels, contain six-coordinate metal centres. In each structure, the linker adopts one of two distinct conformations, with the carboxylate groups either <i>cis</i> or <i>trans</i> to each other with respect to the plane of the core. All materials were also characterized by powder X-ray diffraction and thermogravimetric analysis.