A single-crystal X-ray diffractometer for the structural analysis of molecular compounds, macromolecules and materials

了解化合物的结构对了解它们的行为、物理性质和反应性至关重要。单晶x射线衍射（SXRD）是分析包括分子、超分子和大分子化合物（如蛋白质）和延伸固体在内的材料的关键分析技术。毫无疑问，它是表征具有有序结构的化合物的最强大的分析技术，因此，被广泛的科学用户群广泛使用，包括化学家，材料科学家和物理学家。x射线分析推动了化学、材料科学等领域的巨大进步。英国是这项技术的发展和应用的先驱，诺贝尔奖授予了w.h. Bragg和w.l. Bragg（1915年物理学）和d.m.c. Hodgkin（1964年化学），以表彰他们对该领域的开创性贡献。它仍然在世界各地的实验室中常规使用，然而，传统的商用衍射仪已经达到了分析某些样品的极限。随着我们对化学反应性控制的进步，我们生产的化合物的复杂性也在提高。如今，化学家们经常制造出越来越精细的分子和固体，这反过来又给传统的x射线衍射带来了重大问题。这种化合物得到的晶体往往比常规样品小，并且由于其结构中的无序和/或缺陷，衍射可能较弱。这需要越来越强大的x射线源和高灵敏度的探测器。为了解决这个问题，科学家们已经使用了来自同步加速器源的高强度x射线辐射（例如钻石光源的I19），然而，可以理解的是，使用这种设施是有时间限制的，而且竞争激烈。现代最先进的衍射仪，如我们正在竞标的仪器，可以与同步加速器提供的性能相媲美，允许对日益复杂的系统进行“内部”分析。它们还可以进行探索性的时间密集型研究（例如测量单晶到单晶的转变，或测量变温以探测流动性），这在国家设施中是非常耗时的。由于x射线源的巨大进步，特别是x射线探测器技术的进步，这种仪器的效用越来越大。这些进步为分子的固态表征开辟了令人着迷的新机会，这使得研究高度复杂的化学系统（例如分子机器或与生物相关的大分子）成为可能。此外，在没有时间限制的情况下，使用这种强大的仪器可以在广泛的温度范围内对化合物进行探索性研究，以便将结构变化与其他补充分析技术（如磁共振（NMR和EPR）或SQUID磁强计）提供的数据联系起来。这将为分子和固体的表征开辟新的机会，这将推动前沿研究，并确保英国在未来几年保持在科学研究的前沿。这项研究的影响将被物理和生命科学领域的研究人员感受到，并最终被全球人口感受到，因为这样的科学推动了未来医疗保健的进步，循环经济的发展和新技术的设计，这些将对我们的日常生活产生影响。

Understanding the structure of chemical compounds is of paramount importance in understanding their behaviour, physical properties and reactivity. Single crystal X-ray diffraction (SXRD) is a critical analytical technique for the analysis of materials including molecules, supra- and macro-molecular compounds (e.g. proteins), and extended solids. It is, unquestionably, the most powerful analytical technique available for the characterisation of compounds with ordered structures, and as such, is widely used by a broad scientific user base including chemists, materials scientists and physicists. X-ray analysis has driven enormous advances in chemistry, materials science and beyond. The U.K. has pioneered the development and application of this technique as evidenced by the award of Nobel Prizes to W. H. Bragg and W. L. Bragg (Physics 1915) and to D. M. C. Hodgkin (Chemistry 1964) for their seminal contributions to the field. It is still routinely used in laboratories worldwide, however conventional commercial diffractometers have reached the limit of their utility for the analysis of certain samples. As our control of chemical reactivity has advanced, so too has the complexity of the compounds we produce. Nowadays chemists routinely produce molecules and solids that are increasingly elaborate, which in turn creates significant problems for conventional X-ray diffraction. The crystals obtained for such compounds tend to be smaller than for routine samples, and diffraction can be weaker due to disorder and/or defects in their structure. This requires increasingly powerful X-ray sources and highly sensitive detectors. In order to address this issue, scientists have made use of highly intense X-ray radiation from synchrotron sources (e.g. I19 at the Diamond Light Source), however access to such facilities is, understandably, time-limited and highly competitive.Modern state-of-the-art diffractometers, such as the instrument for which we are bidding, rival the performance offered by synchrotrons allowing for the 'in-house' analysis of increasingly complex systems. They also enable exploratory time-intensive research (such as the measurement of single-crystal-to-single-crystal transformations, or variable temperature measurements to probe fluxionality) that would be prohibitively time-consuming at national facilities. The increased utility of such instruments is due to colossal advances in X-ray sources, and particularly, in X-ray detector technology. These advances have opened up fascinating new opportunities in the solid-state characterisation of molecules, which allow for the study of highly complex chemical systems (e.g. molecular machines or biologically relevant macromolecules). Moreover, access to such powerful instruments without time constraints permits for the exploratory study of compounds at broad temperature ranges in order to correlate structural changes with data available from other complementary analytical techniques such as magnetic resonance (NMR and EPR) or SQUID magnetometry. This will open up new opportunities in the characterisation of molecules and solids which will drive forward cutting-edge research and ensure that the U.K. remains at the forefront of scientific research in years to come. The impact of this research will be felt by researchers working across the physical and life sciences, and ultimately, by the global population as such science drives future advances in healthcare, the development of a circular economy and the design of new technologies which will have an impact on our everyday lives.