X-ray crystallography facilities for chemistry at Newcastle

X射线晶体学是最强大和广泛使用的技术，用于确定详细的固态结构。在过去的13年中，基于CCD的面探测器衍射仪（操作类似于数码相机，但更复杂）已经在单晶X射线衍射数据收集中占据主导地位。世界上现存的最古老的这种机器仍在纽卡斯尔使用，在那里它提供了非常令人满意的服务。它现在已经过时，与最近开发的仪器相比性能很差，需要经常维护和修理;探测器系统的重大故障将是无法弥补的。我们建议用灵敏度、分辨率和速度更高的现代仪器取代它。随着仪器检测器性能的显著改进，用于产生X射线的常规设备（所谓的“密封管”）将足以用于我们研究的大多数样品，并且比产生更高强度X射线的设备更经济。对于我们最具挑战性的样品（对于这种晶体，只能生长非常小的晶体，或者由于与化学结构的性质有关的其它原因，例如存在无序溶剂分子或结构的其它部分，这种晶体的X射线衍射强度很弱），我们将继续大量使用由EPSRC资助的国家晶体学服务中心提供的高强度X射线源（南安普顿的“旋转阳极”实验室源和现有的和新的英国同步加速器源的高强度辐射）。因此，新设备是我们研究所能得到的全部晶体学设备中经过适当挑选的一部分，新设备将为纽卡斯尔的所有合成化学研究小组以及与另一所大学的重大合作所生产的新材料提供基本的结构特征;这些小组参与的项目包括抗癌药物设计，毒理学研究，天然产物的提取和使用，用于工业和商业重要性的各种反应的有效催化剂的设计，不寻常的簇合物和有机金属化合物在化学合成和新材料中的应用，DNA及其组分与其他材料的相互作用，具有气体储存潜力的多孔材料的生产（包括作为“绿色”燃料的氢），以及金属在蛋白质和其他生物系统中的作用等。

X-ray crystallography is the most powerful and widely used technique for the determination of detailed solid-state structure. Over the last 13 years CCD-based area-detector diffractometers (similar in operation to digital cameras but more complex) have come to dominate the scene in the collection of single-crystal X-ray diffraction data. The oldest surviving machine of this type in the world is still in use in Newcastle, where it has given very satisfactory service. It is now obsolete, poorly performing compared with instruments developed more recently, and in need of frequent maintenance and repair; a major fault in the detector system would be irreparable. We propose to replace it with a modern instrument having greater sensitivity, resolution and speed. With this significant improvement in the performance of the detector of the instrument, conventional equipment for the production of X-rays (a so-called 'sealed tube') will be sufficient for most of the samples we investigate, and is much more economical to buy and to maintain than devices that produce higher intensities of X-rays. For the most challenging of our samples (for which only very small crystals can be grown, or for which the X-ray diffraction intensities are weak for other reasons connected with the nature of the chemical structure, such as the presence of disordered solvent molecules or other parts of the structure), we will continue to make significant use of the higher X-ray intensity sources available through the EPSRC-funded National Crystallography Service (a 'rotating anode' laboratory source in Southampton and high-intensity radiation at the existing and new UK synchrotron sources). The new equipment thus represents an appropriately selected component of the complete range of crystallographic facilities available for our research.The new equipment will provide essential structural characterisation for new materials produced by all the synthetic chemical research groups in Newcastle and in a major collaboration with another University; these groups are involved in projects including anti-cancer drug design, studies of toxicology, natural products extraction and use, the design of efficient catalysts for various reactions of industrial and commercial importance, unusual cluster and organometallic compounds with applications in chemical synthesis and new materials, interactions of DNA and its components with other materials, the production of porous materials with potential for gas storage (including hydrogen as a 'green' fuel), and the role of metals in proteins and other biological systems, among others.