RODIN X-ray Diffraction Data 2360269

The zip file contains X-ray diffraction images for L-alanine collected using Mo radiation and Rigaku instrumentation. This dataset is part of the Resource of Diffraction Images Newcastle (RODIN), intended for the teaching of crystallography. More information about RODIN can be found on the CCDC website, as well as in the following article: J. Chem. Educ. 2024, 101, 10, 4276–4281 DOI: 10.1021/acs.jchemed.4c00797 RODIN was created for educational purposes and is ideal for teaching at secondary school and University level. We also encourage its use for teaching early-stage researchers crystallographic data processing and training new diffractometer users. The diffraction images from this project can be downloaded from Zenodo and used in teaching. You can use this resource to help students understand how to go from diffraction images to a solved crystal structure. Please note that structures from these datasets are already in the Cambridge Structural Database (CSD) and you should not submit your final structure solution to the CSD or publish them, they are intended for teaching purposes only. The diffraction images are provided under a CC-BY license. This data is part of a collection of measurements of the same crystal, collected using different collection strategies. Measurements were also made using copper radiation with two different exposure times; shorter (10.5281/zenodo.11657675) and longer (10.5281/zenodo.11657828). Other measurements of L-alanine (using different crystals) are available using Bruker instrumentation (10.5281/zenodo.11958480), STOE instrumentation (10.5281/zenodo.12568550) and synchrotron radiation at Diamond Light Source (10.5281/zenodo.11946281). A final structure solution for this data can be found in the CSD. The tables below summarise the data collection parameters for the experiment. General information Project Resource of Diffraction Images Newcastle (RODIN) Collection Site Newcastle University, UK Sample Label pgw240033_mo Linked CCDC number 2360269 CSD Refcode LALNIN95 Instrument information Instrument four-circle diffractometer Instrument type XtaLAB Synergy Dualflex HyPix-Arc 100 Instrument manufacturer Rigaku Detector Hybrid Pixel Array Detector Detector type HyPix-Arc 100 X-ray source micro-focus sealed X-ray tube X-ray source type PhotonJet (Mo) X-ray Source X-ray monochromator mirror Experimental information Collection probe x-ray Radiation type MoK\a Wavelength (Å) 0.71073 Collection temperature (K) 150.0(2) Collection pressure Sample was collected at atmospheric pressure Crystal information Chemical name L-alanine Chemical formula C3 H7 N O2 Crystal max size (mm) 0.17 Crystal mid size (mm) 0.1 Crystal min size (mm) 0.05 Crystal colour colourless Crystal habit prism Sample preparation As purchased, without need for recrystallisation Software information Software for data collection CrysAlisPro 1.171.42.90a (Rigaku OD 2023) File information The .par file in the folder has been modified from the original version (the unit cell is set to 10 10 10 90 90 90 to require the user to determine the unit cell when processing the data). The original .par file (along with *_peakhunt.tabbin and *_proffitpeak.tabbin files) can be found in the folder named ‘original’. Image folders .frames/xxx.rodhypix Image format .rodhypix (Rigaku proprietary image format) Additional files CrysAlisPro input files: ./expinfo/ ./CrysalisExpSettings.ini ./pgw240033_mo.par ./pgw240033_mo.run Crystal Images: ./movie/本压缩包包含采用钼靶（Mo）辐射及理学（Rigaku）仪器采集的L-丙氨酸X射线衍射图像。本数据集属于纽卡斯尔衍射图像资源库（Resource of Diffraction Images Newcastle, RODIN），专为晶体学教学打造。 有关RODIN的更多信息可于剑桥晶体学数据中心（Cambridge Crystallographic Data Centre, CCDC）官网及以下文献中查阅： 《化学教育期刊》（J. Chem. Educ.）2024年，第101卷第10期，第4276–4281页，DOI: 10.1021/acs.jchemed.4c00797 RODIN旨在服务教育场景，非常适用于中学及高校的晶体学教学。我们亦鼓励将其用于指导早期科研人员开展晶体学数据处理教学，以及培训衍射仪新使用者。本项目的衍射图像可从Zenodo平台下载并用于教学。您可借助本资源帮助学生理解如何从衍射图像推导得到解析后的晶体结构。 请注意，本数据集对应的晶体结构已收录于剑桥结构数据库（Cambridge Structural Database, CSD），请勿将您得到的最终结构解析结果提交至CSD或予以发表，本资源仅用于教学用途。本衍射图像采用知识共享署名许可协议（CC-BY）进行授权。 本数据为同一颗晶体的多组测试数据之一，采用不同的采集策略完成。另有采用铜靶辐射、两种不同曝光时长的同系列测试数据：短曝光时长版本（链接：10.5281/zenodo.11657675）与长曝光时长版本（链接：10.5281/zenodo.11657828）。 另有使用不同晶体的L-丙氨酸测试数据，分别采用布鲁克（Bruker）仪器（链接：10.5281/zenodo.11958480）、STOE仪器（链接：10.5281/zenodo.12568550）以及钻石光源（Diamond Light Source）同步辐射采集（链接：10.5281/zenodo.11946281）。 本数据对应的最终晶体结构解析结果可于CSD中查阅。 下述表格汇总了本实验的数据采集参数： ### 基本信息 - 项目：纽卡斯尔衍射图像资源库（Resource of Diffraction Images Newcastle, RODIN） - 采集地点：英国纽卡斯尔大学 - 样品编号：pgw240033_mo - 关联CCDC编号：2360269 - CSD参考代码：LALNIN95 ### 仪器信息 - 仪器：四圆衍射仪 - 仪器型号：XtaLAB Synergy Dualflex HyPix-Arc 100 - 仪器制造商：理学（Rigaku） - 探测器：混合像素阵列探测器 - 探测器型号：HyPix-Arc 100 - X射线源：微焦点密封X射线管 - X射线源类型：PhotonJet（Mo）X射线源 - X射线单色器：反射镜 ### 实验信息 - 采集探针：X射线 - 辐射类型：MoKα - 波长（Å）：0.71073 - 采集温度（K）：150.0(2) - 采集压力：样品在常压下采集 ### 晶体信息 - 化学名称：L-丙氨酸 - 化学式：C₃H₇NO₂ - 晶体最大尺寸（mm）：0.17 - 晶体中等尺寸（mm）：0.1 - 晶体最小尺寸（mm）：0.05 - 晶体颜色：无色 - 晶体晶形：棱柱形 - 样品制备：直接采购所得，无需重结晶 ### 软件信息 - 数据采集软件：CrysAlisPro 1.171.42.90a（理学OD，2023） ### 文件信息 本文件夹内的.par文件已对原始版本进行修改（将晶胞参数设为10 10 10 90 90 90，以要求使用者在数据处理过程中自行确定晶胞参数）。原始.par文件（连同*_peakhunt.tabbin与*_proffitpeak.tabbin文件）可于名为“original”的文件夹中获取。 图像文件夹：.frames/xxx.rodhypix 图像格式：.rodhypix（理学专有图像格式） 附加文件： 1. CrysAlisPro输入文件： ./expinfo/ ./CrysalisExpSettings.ini ./pgw240033_mo.par ./pgw240033_mo.run 2. 晶体图像：./movie/