Dataset for NMR crystallography at 1 GHz: insight into a rich world of binary forms of meloxicam

Dataset for the publication NMR crystallography at 1 GHz: insight into a rich world of binary forms of meloxicam castep_files: .castep, .magres, and .cell files for all calculated systems, including crystal structures from CSP calculations for MLX_IMI_S1 csp_files: results from CSP calculations for MLX_IMI_S1 DSC_TGA: thermal data for the studied systems in .pdf and .txt format experimental_cif_files: files from PXRD and SCXRD structure solutions PXRD: powder X-ray diffraction data in .xy format NMR_spectra: organized by the studied systems into folders from spectrometers with specified Larmor frequency MLX:POL F1850_MHz1 1H echo2 1H-15N HETCOR (p16 = 500us)600_MHz3 1H 293K ro = 18 kHz4 1H 273K ro = 18 kHz5 1H 253K ro = 18 kHz6 1H 233K ro = 18 kHz7 1H 213K ro = 18 kHz8 1H 193K ro = 18 kHz9 1H 173K ro = 18 kHz10 1H no cooling (~305K) ro = 18 kHz11 1H ro = 55.55 kHz12 1H-13C HETCOR (p16 = 50 us) ro = 55.55 kHz13 1H-13C HETCOR (p16 = 3000 us) ro = 55.55 kHz400_MHz1 13C CPMAS MLX:POL F12 15N CPMAS MLX:POL F1 MLX:POL F21_GHz514 1H echo515 1H-14N T-HMQC850_MHz60 1H echo61 1H-14N T-HMQC700_MHz4 1H echo5 1H-15N HETCOR (p16 = 500us)11 1H-14N T-HMQC13 1H-1H DQ-SQ Back-to-Back400_MHz3 13C CPMAS MLX:POL F24 15N CPMAS MLX:POL F2 MLX:PNA1_GHz407 1H echo408 1H-14N T-HMQC409 1H-1H DQ-SQ Back-to-Back412 1H-13C HETCOR (p16 = 100us)600_MHz9 1H echo10 1H-15N HETCOR (p16 = 1000us)13 1H-13C HETCOR (p16 = 1000us)700_MHz4 1H echo7 1H-14N T-HMQC400_MHz5 13C CPMAS MLX:PNA6 15N CPMAS MLX:PNA MLX:IMI_S11_GHz107 1H echo108 1H-14N T-HMQC112 1H-15N HETCOR (p16 = 500us)850_MHz30 1H echo31 1H-14N T-HMQC600_MHz20 1H echo21 1H-13C HETCOR (p16 = 1000us) (with impurities)400_MHz7 13C CPMAS MLX:IMI S18 15N CPMAS MLX:IMI S1 MLX:IMI_IC21_GHz309 1H echo310 1H-14N T-HMQC313 1H-15N HETCOR (p16 = 500us)314 1H-1H DQ-SQ Back-to-Back850_MHz50 1H echo51 1H-14N T-HMQC600_MHz4 1H echo5 1H-13C HETCOR (p16 = 100us)7 1H-13C HETCOR (p16 = 1000us)400_MHz9 13C CPMAS MLX:IMI IC210 15N CPMAS MLX:IMI IC2 IMI400_MHz100 13C CPMAS IMI101 15N CPMAS IMI MLX:IMI:DMSO400_MHz8 13C CPMAS18 15N CPMAS600_MHz1 1H ro = 50 kHz3 1H-13C HETCOR (p16 = 100 us)4 1H-13C HETCOR (p16 = 1000 us)7 1H-15N HETCOR (p16 = 1000 us)8 1H-1H DQ-SQ Back-to-Back MLX:IMI:DCE400_MHz39 13C CPMAS40 15N CPMAS MLX:IMI:HFIP400_MHz9 13C CPMAS19 15N CPMAS