Unveiling the atomistic and electronic structure of NiII–NO adduct in a MOF-based catalyst by EPR spectroscopy and quantum chemical modelling

<strong>Description of the dataset: </strong> <strong>Data type</strong>: Experimental spectroscopic measurements, computer simulation and analysis Files are with filename extensions: <strong>DSC</strong>, <strong>DAT</strong>, <strong>m</strong>, <strong>txt</strong> Information on <strong>origin of the data</strong>: EPR spectroscopic measurements with filename extensions <strong>DSC</strong>, <strong>DTA.</strong> EPR spectroscopic simulation and analyses with filename extension <strong>m</strong>. EPR spectra are exported as <strong>txt</strong> files in ASCII format. X-band CW-EPR spectroscopic measurements were generated by EMX spectrometer equipped with SHQ cavity produced by Bruker. <strong>If the dataset includes multiple files that relate to each other:</strong> Files in <strong>PARACAT_WP4_20230706_01_CW_Xband </strong>folder includes X-band CW-EPR spectroscopic measurements; original data are in DTA/DSC and txt formats. Files in <strong>PARACAT_WP4_20230706_02_HYSCORE </strong>and <strong>PARACAT_WP4_20230706_03_ENDOR </strong>folders include X-band HYSCORE and ENDOR data; original data are in DTA/DSC and txt formats. Files in <strong>PARACAT_WP4_20230706_ 04_MATLAB</strong> and<strong> PARACAT_WP4_20230706_ 05_Modelling</strong> folders include matlab and computer simulations/analyses of the EPR measurements; data are in m and txt formats. File <strong>PARACAT_WP4_20230706_ 06_Origin</strong> include origin plotted data <strong>Information on</strong>: specialized abbreviations: <strong>MFU– </strong>MFU-4l:NO₂ MOF material NiNO – NO adsorbed MFU-4l:NO₂ MOF @10K – measured at 10 K definitions of variables: <strong>Magnetic field, Temperature.</strong> units of measurement: <strong>Gauss (G), K, degree (°), milliTesla (mT)</strong>.数据集描述： **数据类型**：实验光谱测量、计算机模拟与分析。所用文件的扩展名包括**DSC**、**DAT**、**m**、**txt**。 **数据来源说明**：包含扩展名分别为**DSC**、**DTA**的电子顺磁共振（Electron Paramagnetic Resonance, EPR）光谱测量数据，扩展名包含**m**的EPR光谱模拟与分析数据；EPR光谱以ASCII格式的**txt**文件导出。X波段连续波电子顺磁共振（Continuous Wave-Electron Paramagnetic Resonance, CW-EPR）光谱测量由搭载布鲁克（Bruker）公司SHQ谐振腔的EMX光谱仪采集得到。 **数据集多文件关联说明**： 1. **PARACAT_WP4_20230706_01_CW_Xband**文件夹内包含X波段连续波EPR光谱测量数据，原始数据格式为DTA/DSC及txt； 2. **PARACAT_WP4_20230706_02_HYSCORE**与**PARACAT_WP4_20230706_03_ENDOR**文件夹内包含X波段HYSCORE及ENDOR光谱数据，原始数据格式为DTA/DSC及txt； 3. **PARACAT_WP4_20230706_04_MATLAB**与**PARACAT_WP4_20230706_05_Modelling**文件夹内包含EPR测量的MATLAB脚本及计算机模拟/分析结果，数据格式为m及txt； 4. **PARACAT_WP4_20230706_06_Origin**文件夹内包含Origin绘图导出的数据。 **专业缩写与术语说明**： **MFU–**：MFU-4l:NO₂：负载二氧化氮的MFU-4l金属有机框架（Metal-Organic Framework, MOF）材料；NiNO：吸附一氧化氮的MFU-4l:NO₂ MOF；@10K：在10开尔文温度下采集的样品。 **变量定义**：磁场强度、温度。 **测量单位**：高斯（G）、开尔文（K）、角度（°）、毫特斯拉（mT）。