Unravelling the Complex Solid-State Phase Transition Behaviour of 1-Iodoadamantane: data

The data comprise of the following, all measured on samples of 1-iodoadamantane:

Powder X-ray diffraction patterns (measured on beamline I11 at Diamond LS) during cooling from 293 K to 123 K and on heating from 123 K to 297 K (the temperature is given in the file name). These are named PXRD_.dat and comprise of rows of values of 2θ (°), intensity and error.

Differential scanning calorimetry data sets (measured on a Q2000 DSC) measured on nine samples using one of two distinct temperature rates (given in the file name). These are named DSC_.txt and comprise of a header describing the experiment followed by a table of time (min), temperature (°C), heat flow (mW), heat capacity (mJ/°C) and sample purge flow (mL/min).

Nuclear magnetic resonance spectra (measured at the UK High-Field Solid-State NMR Facility at 20T) measured with five different dipolar-dephasing times (given in the file name, us stands for μs). These are named NMR_.txt and comprise of a header describing the spectral region followed by a table of the intensities.

Research results based upon these data are published at https://doi.org/10.1021/acs.cgd.3c00223