Single Crystal X-Ray Diffractometer

多特蒙德大学化学和化学生物学系(CCB)只能使用两台单晶X射线衍射仪(SC-X射线衍射仪)来测定自由结构--以及另一台用于蛋白质测定的S1区的SC-X射线衍射仪--这不能满足过去三年来无机和有机化学研究所新任命和建立初级研究小组的需求。因此，这种大规模的设备应用有助于获得额外的SC-X射线衍射仪，用于确定光活性金属络合物、刺激响应型笼状和骨架化合物、天然产品及其中间体和有机材料的三维连通性、高分辨率电子密度测定和建立结构-性质关系。这种方法现在被认为是一种高通量的标准分析方法，其一个重要方面是确定手性体系构型的可能性毋庸置疑，这在目前的研究和教职员工计划的主题发展中以许多方式反映出来。与该学院官方发展计划一致的补充大型设备采购的另一个条件是压力依赖X射线衍射，它可用于将机械影响引起的结构变化与发光行为、线性/非线性光学现象、宾主相互作用、气体吸附和相变等性质联系起来。由于这些测量的系列性，它们非常耗时，需要对现有的衍射仪进行改装，以适应钻石砧座的需要。此外，只有在使用银源的情况下，才能保证高压X射线衍射数据的最佳质量；然而，现有的设备使用铜和钼源。参与小组的研究还需要温度依赖的衍射仪&gt；400K，这也不是现有设备所能实现的。总而言之，现场没有高质量的方法来根据结构参数来量化压力和温度相关的影响。上述应用领域和化合物类别的广度需要波长为Cuk-Alpha(光原子)和AGK-Alpha(金属络合物)的高亮度X射线源，并结合无噪声探测器进行高压测量。此外，至少500K以下的温度依赖测量应该是可能的。这一设备将对现有的结构分析提供显著的补充扩展，开辟新的研究视角，并代表着实施建行教师发展计划的重要一步。

The Faculty of Chemistry and Chemical Biology (CCB) at TU Dortmund University can only access two single crystal X-ray diffractometers (SC-XRD) for free structure determination - as well as another SC-XRD in an S1 area for protein determination - which cannot cover the demand due to the new appointments and establishment of junior research groups in the Institutes of Inorganic and Organic Chemistry over the past 3 years. This large-scale equipment application therefore serves to procure an additional SC-XRD for identifying the three-dimensional connectivity, high-resolution electron density determination and establishing structure-property relationships of photoactive metal complexes, stimulus-responsive cage and framework compounds, natural products as well as their intermediates, and organic materials. An important aspect of this method, which is now regarded as a high-throughput standard analysis, is the possibility of determining the configuration of chiral systems beyond doubt, which is reflected in many ways in the current research and planned thematic development of the faculty. Another condition for a complementary large-scale equipment acquisition in line with the official development plan of the faculty is pressure-dependent X-ray diffraction, which can be used to link structural changes due to mechanical influence with properties such as luminescence behaviour, linear/non-linear optical phenomena, guest-host interactions, gas sorption and phase transitions. Due to the serial nature of these measurements, they are time-consuming and require the existing diffractometers to be modified to accommodate a diamond anvil cell. Moreover, the best possible quality of the high-pressure X-ray diffraction data can only be guaranteed if an Ag source is used; however, the existing devices use Cu and Mo sources. The research of the participating groups also requires temperature-dependent diffractometry >400K, which also cannot be realised with the existing equipment. In summary, there is no high quality method on site to quantify pressure and temperature dependent effects in terms of structural parameters. The breadth of the above-mentioned application areas and compound classes requires highly brilliant X-ray sources of the wavelengths CuK-alpha for light atoms and AgK-alpha for metal complexes and high-pressure measurements in combination with a noise-free detector. In addition, temperature-dependent measurements up to at least 500K should be possible. This equipment would provide a significant complementary expansion of the existing structural analytics, opens up new research perspectives and represents an important step in the implementation of the CCB faculty's development plan.