Supporting Data for Combining Anisotropic 119Sn NMR and Ab Initio Calculations to Probe the Stereoactive Lone Pair in Sn(II) Metal−Organic Frameworks
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Supporting data for "Combining Anisotropic 119Sn NMR and Ab Initio Calculations to Probe the Stereoactive Lone Pair in Sn(II) Metal−Organic Frameworks" NMR data is in Topspin format. XRD data is in .xy text format. CASTEP data is in CASTEP output and input file format. (.cell, .magres, .param and .castep) SIMPSON static CP simulations.zip SIMPSON script for static 119Sn as a function of the beta euler angle between principal axes of Sn CSA tensor 1H-119Sn dipolar tensor. XRD data.zip XRD data for Sn(H-1,2,4-BTC), Sn(H-1,3,5-BTC), Sn(DOBDC), Li2Sn2(1,4-BDC)3(H2O)2, Sn2(1,3,5-BTC)(OH) and Sn3O(1,4-BDC)2 1H_NMR.zip 1H T1 data for each of the samples (Sn(H-1,2,4-BTC), Sn(H-1,3,5-BTC), Sn(DOBDC), Li2Sn2(1,4-BDC)3(H2O)2, Sn2(1,3,5-BTC)(OH) and Sn3O(1,4-BDC)2) 119S Li2Sn2MOF.zip MAS 1D 119Sn NMR data and 119Sn T1 data 119Sn Sn(124BTC).zip 119Sn NMR data: one-pulse, raw and processed 119Sn data acquired using BRAIN-CP-WCPMG (static/MAS) and T1 data 119Sn Sn(135BTC).zip 119Sn NMR data: one-pulse, raw and processed 119Sn data acquired using BRAIN-CP-WCPMG (static) and T1 data 119Sn Sn(135BTC)(OH).zip 119Sn NMR data: raw and processed 119Sn data acquired using BRAIN-CP-WCPMG (static) and WURST-CPMG (MAS) and T1 data 119Sn Sn2(DOBDC).zip 119Sn NMR data: one-pulse, raw and processed 119Sn data acquired using BRAIN-CP-WCPMG (static) and T1 data 119Sn Sn3O(14BDC).zip 119Sn NMR data: one-pulse and raw and processed 119Sn data acquired using BRAIN-CP-WCPMG (static) CASTEP.zip CASTEP calculations for Sn(H-1,2,4-BTC), Li0.125Sn(H-1,2,4-BTC), Sn(H-1,3,5-BTC) , Sn(DOBDC), Li2Sn2(1,4-BDC)3(H2O)2, Sn2(1,3,5-BTC)(OH) and Sn3O(1,4-BDC)2.
本数据为论文《结合各向异性119Sn核磁共振（Nuclear Magnetic Resonance, NMR）与从头算（Ab Initio）探究锡(II)金属有机框架中的立体活性孤对》的配套支撑数据 核磁共振（NMR）数据采用Topspin格式存储。X射线衍射（XRD）数据采用.xy文本格式存储。CASTEP数据采用CASTEP输出与输入文件格式（包含.cell、.magres、.param及.castep文件） SIMPSON静态交叉极化（CP）模拟文件压缩包 针对静态119Sn的SIMPSON模拟脚本，其参数为锡化学位移各向异性（CSA）张量与1H-119Sn偶极张量主轴间的欧拉角β的函数 XRD数据压缩包 包含Sn(H-1,2,4-BTC)、Sn(H-1,3,5-BTC)、Sn(DOBDC)、Li2Sn2(1,4-BDC)3(H2O)2、Sn2(1,3,5-BTC)(OH)及Sn3O(1,4-BDC)2的X射线衍射（XRD）数据 1H核磁共振数据压缩包 包含所有前述样品的1H纵向弛豫时间（T1）数据（样品包括Sn(H-1,2,4-BTC)、Sn(H-1,3,5-BTC)、Sn(DOBDC)、Li2Sn2(1,4-BDC)3(H2O)2、Sn2(1,3,5-BTC)(OH)及Sn3O(1,4-BDC)2） 119S Li2Sn2MOF数据压缩包 包含Li2Sn2MOF的魔角旋转（MAS）一维119Sn NMR数据与119Sn T1数据 119Sn Sn(124BTC)数据压缩包 包含采用BRAIN-CP-WCPMG技术（静态/魔角旋转模式）采集的单脉冲原始及处理后119Sn NMR数据，以及T1数据 119Sn Sn(135BTC)数据压缩包 包含采用BRAIN-CP-WCPMG技术（静态模式）采集的单脉冲原始及处理后119Sn NMR数据，以及T1数据 119Sn Sn(135BTC)(OH)数据压缩包 包含采用BRAIN-CP-WCPMG技术（静态模式）与WURST-CPMG技术（魔角旋转模式）采集的原始及处理后119Sn NMR数据，以及T1数据 119Sn Sn2(DOBDC)数据压缩包 包含采用BRAIN-CP-WCPMG技术（静态模式）采集的单脉冲原始及处理后119Sn NMR数据，以及T1数据 119Sn Sn3O(14BDC)数据压缩包 包含采用BRAIN-CP-WCPMG技术（静态模式）采集的单脉冲原始及处理后119Sn NMR数据 CASTEP计算数据压缩包 包含Sn(H-1,2,4-BTC)、Li0.125Sn(H-1,2,4-BTC)、Sn(H-1,3,5-BTC)、Sn(DOBDC)、Li2Sn2(1,4-BDC)3(H2O)2、Sn2(1,3,5-BTC)(OH)及Sn3O(1,4-BDC)2的CASTEP计算结果
