Supporting Data for Combining Anisotropic 119Sn NMR and Ab Initio Calculations to Probe the Stereoactive Lone Pair in Sn(II) Metal−Organic Frameworks

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.