Data archive for: Revisiting the Van Vleck second moment for characterising molecular motion in organic solids
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- **NMR** contains the raw NMR data in Bruker format, organised by:

	- **Di_satrec** Diamantane data acquired with saturation recovery.
	
	- **Tri_IR_SE** Triamantane data acquired with either inversion recovery (IR) to suppress insert signal or a simple echo (SE).
	
	- **DataList.csv** provides an index for the data (using extracted experiment titles). Temperature refer to set temperatures on the spectrometer (in °C). Temperatures quoted in the paper are estimated sample temperatures corrected using the calibration equation: $T_{corr} = 1.55 T_{set} − 162 K$ (_T_ in kelvin). 

- **Figures** contains intermediate CSV files containing spectra, and Python script (plus support script, `fitutils_P3.py`) used to create the different plots in the manuscript:

	- **GaussianFits** Figure 2.
	
	- **All_Fits** Figures S3 and S4.
	
	- **Temperature_Gaussian_fit** Figures S5 and S6.

- **M2_IntegralsCheck.nb**  Mathematica notebook used to verify averaging of trigonometric functions.

- The software tool, including example input files, can be found on [GitHub](https://github.com/CCP-NC/dipolar_averages).
