Azine bridged silver coordination polymers: Powder X-ray diffraction route to crystal structure determination of silver benzotriazole |
| |
Authors: | Manju Rajeswaran Thomas N Blanton David R Whitcomb Nicholas Zumbulyadis Brian J Antalek Scott T Misture |
| |
Institution: | a Eastman Kodak Company, Research and Development, Rochester, NY 14650-2106, USA b Eastman Kodak Company, 1 Imation Way, Oakdale, Minnesota 55129, USA c Avant-garde Materials Simulation, 30bis rue du vieil Abreuvoir, 78100 St-Germain-en-Laye, France d New York State College of Ceramics at Alfred University, Institute for Ceramic Superconductivity, Binns-Merrill Hall, Alfred, NY 14802, USA |
| |
Abstract: | In continuation of our interest in solid-state structures of silver complexes of photographic importance, the structure for silver benzotriazole (AgBZT), has now been obtained. The preferred method for solving crystal structures is via single-crystal X-ray diffraction (XRD). However, for some materials, growing single crystals of appropriate size and quality is often difficult or even impossible. AgBZT is an example of such a silver complex with poor solubility. The usual routes to preparing single crystals using recrystallization from a cooperating solvent resulted in polycrystalline powder samples. We propose a crystal structure for AgBZT, solved from synchrotron X-ray powder diffraction data, using a direct-space Monte Carlo simulated annealing approach. AgBZT crystals are monoclinic, (P21/c), with unit cell dimensions, a=14.8052(3) Å, b=3.7498(4) Å, c=12.3495(12) Å, and β=114.200(6)°. The AgBZT complex is constructed from all three of the Benzotriazole (BZT) nitrogens bonding to a separate silver atom. As a consequence of this bonding mode, the structure is a highly cross-linked, coordination polymer. |
| |
Keywords: | Silver benzotriazole Silver complex Benzotriazole Structure Powder X-ray diffraction Monte Carlo simulated annealing Photothermographic material NMR DFT Synchrotron |
本文献已被 ScienceDirect 等数据库收录! |
|