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Data for 5-amino-2-methylpyridinium hydrogen fumarate : an XRD and NMR crystallography analysis

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Corlett, Emily K., Blade, Helen, Hughes, Leslie P., Sidebottom, Philip J., Walker, David, Walton, Richard I. and Brown, Steven P. (2020) Data for 5-amino-2-methylpyridinium hydrogen fumarate : an XRD and NMR crystallography analysis. [Dataset]

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Abstract

Single-crystal X-ray diffraction structures of the 5-amino-2-methylpyridinium hydrogen fumarate salt have been solved at 150 and 300 K (CCDC 1952142 and 1952143). A base-acid-base-acid ring is formed through pyridinium-carboxylate and amine-carboxylate hydrogen bonds that hold together chains formed from hydrogen-bonded hydrogen fumarate ions. 1H and 13C chemical shifts as well as 14N shifts that additionally depend on the quadrupolar interaction are determined by experimental magic-angle spinning (MAS) solid-state nuclear magnetic resonance (NMR) and gauge-including projector augmented wave (GIPAW) calculation. Two-dimensional homonuclear 1H-1H double-quantum (DQ) MAS and heteronuclear 1H-13C and 14N-1H spectra are presented. Only small differences of up to 0.1 ppm and 0.6 ppm for 1H and 13C are observed between GIPAW calculations starting with the two structures solved at 150 and 300 K (after geometry optimisation of atomic positions, but not unit cell parameters). A comparison of GIPAW calculated 1H chemical shifts for isolated molecules and the full crystal structures is indicative of hydrogen bonding strength.

Item Type: Dataset
Subjects: Q Science > QD Chemistry
Q Science > QH Natural history
Q Science > QP Physiology
T Technology > TA Engineering (General). Civil engineering (General)
Divisions: Faculty of Science, Engineering and Medicine > Science > Chemistry
Faculty of Science, Engineering and Medicine > Science > Physics
Type of Data: Experimental data
Library of Congress Subject Headings (LCSH): X-ray diffraction imaging, Nuclear magnetic resonance spectroscopy, Crystallography
Publisher: University of Warwick, Department of Physics
Official Date: 23 March 2020
Dates:
DateEvent
23 March 2020Accepted
Status: Not Peer Reviewed
Publication Status: Published
Media of Output (format): .xlsx .cif .magres .999 .array .ased .info .par .protocol .temp .txt .xml .png .xy .xrdml
Access rights to Published version: Open Access (Creative Commons)
Copyright Holders: University of Warwick
Description:

Data record consists of a zip archive divided into sub-folders named and organised according to the nature of the calculation or experiments. Sub-folders consist of:
1. Raw files for the PXRD experiments
2. Raw files from NMR experiments
3. NMR calculations (the initial CIF file, the CIF file after geometry optimisation and the magres-files for the full crystal structure and isolated molecules)
4. TGA and DSC data (in .xlsx format)
Subsequent sub-folders are organised according to figures in the related paper. Further information on specific data files can be found in the accompanying readme file.

Date of first compliant deposit: 27 April 2020
Date of first compliant Open Access: 27 April 2020
RIOXX Funder/Project Grant:
Project/Grant IDRIOXX Funder NameFunder ID
EP/L015307/1[EPSRC] Engineering and Physical Sciences Research Councilhttp://dx.doi.org/10.13039/501100000266
637313H2020 European Research Councilhttp://dx.doi.org/10.13039/100010663
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Contributors:
ContributionNameContributor ID
DepositorBrown, Steven P.1193

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