Single Crystal X-Ray Diffractometer

多特蒙德大学化学与化学生物学学院（CCB）只能使用两台单晶X射线衍射仪（SC-XRD）进行自由结构测定-以及S1区域的另一台SC-XRD进行蛋白质测定-由于过去3年无机和有机化学研究所的新任命和初级研究小组的建立，这无法满足需求。因此，这种大规模的设备应用可以获得额外的SC-XRD，用于识别三维连接性，高分辨率电子密度测定，并建立光活性金属络合物，刺激响应笼和框架化合物，天然产物及其中间体和有机材料的结构-性质关系。这种方法的一个重要方面，现在被认为是一种高通量的标准分析，是毫无疑问地确定手性系统的构型的可能性，这在许多方面反映在教师目前的研究和计划的主题发展中。根据学院的官方发展计划，补充大型设备采购的另一个条件是压力依赖性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，气体吸附和相变等特性联系起来。由于这些测量的连续性，它们是耗时的，并且需要修改现有的衍射仪以适应金刚石砧单元。此外，只有使用Ag源才能保证高压X射线衍射数据的最佳质量;然而，现有设备使用Cu和Mo源。参与小组的研究还需要温度依赖衍射法> 400 K，这也无法用现有设备实现。总之，现场没有高质量的方法来量化结构参数方面的压力和温度相关效应。上述应用领域和化合物类别的广度需要具有用于轻原子的CuK-α波长和用于金属络合物的AgK-α波长的高亮度X射线源以及与无噪声检测器组合的高压测量。此外，温度相关的测量至少应达到500 K。该设备将为现有的结构分析提供重要的补充扩展，开辟新的研究视角，并代表了实施CCB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.