Title:    Data Collected During Simultaneous Neutron Powder Diffraction and Microwave Characterisation at Elevated Temperatures

Citation
Barter M, Smith G, Yang S, et al.  (2021). Data Collected During Simultaneous Neutron Powder Diffraction and Microwave Characterisation at Elevated Temperatures. Cardiff University. https://doi.org/10.17035/d.2021.0140099870

Dataset Details

Publisher: Cardiff University

Date (year) of data becoming publicly available: 2021

Data format: .csv, .xlsx, .dat, .xy

Estimated total storage size of dataset: Less than 1 gigabyte

DOI : 10.17035/d.2021.0140099870

DOI URL: http://doi.org/10.17035/d.2021.0140099870

Description

This dataset contains data collected during simultaneous neutron diffraction and microwave characterisation of a metal-organic framework (MOF), MFM-170, at elevated temperatures. The experiment consisted of the desolvation of the as synthesised MOF sample by flowing nitrogen gas heated to 150 °C through the sample, followed by rehydration of the sample by flowing air through the sample, and subsequent desolvation at a higher flow rate.

Temperatures throughout the experiment are given (time and temperature) along with microwave data (including resonant frequency, bandwidth and Q factor) and neutron data  (including time, D-spacing, and intensity) throughout the experiment described above. Also provided is the summation of NPD patterns under equilibrated conditions.

Also, the as synthesised NPD plot for MFM-170 from bank 1 of POLARIS and the simulated NPD pattern for MFM-170 generated from the crystal structure is given.

Finally, data is given for thermal Gravimetric Analysis–Mass Spectrometry (TGA-MS) conducted ex-situ on an air-dried as synthesised sample of MFM-170 (time, temperature and sample mass).

Research results based upon these data are published at https://doi.org/10.1039/D1CP03658K