NDLI: Crystal structure of 1-propanethiol–Co2(dobdc) from laboratory X-ray powder diffraction data

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Crystal structure of 1-propanethiol–Co2(dobdc) from laboratory X-ray powder diffraction data

Content Provider	Scilit
Author	Lefton, Jonathan B. Pekar, Kyle B. Sethio, Daniel Kraka, Elfi Runčevski, Tomče
Copyright Year	2020
Description	Laboratory X-ray powder diffraction was used to solve and refine the crystal structures of appended guest molecules within the pores of metal–organic frameworks (MOFs). Herein, we report the crystal structure of 1-propanethiol adsorbed in the pores of $Co_{2}$(dobdc) $(dobdc^{4–}$ = 2,5-dioxido-1,4-benzenedicarboxylate, MOF-74). Soaking the activated MOF in neat 1-propanethiol resulted in the formation of $1-propanethiol–Co_{2}$(dobdc). The thiol appendant MOF maintained the crystal symmetry, with a rhombohedral space group R-3 and unit-cell parameters a = 25.9597(9) Å, c = 6.8623(5) Å, and V = 4005.0(4) $Å^{3}$. As expected, the thiol sulfur formed a bond with the open cobalt metal site. The alkane chain was directed toward the center of the pore, participating in numerous van der Waals weak interactions with neighboring molecules. For the final Rietveld refinement, soft restrains were applied using bond distances obtained by periodic density functional theory (DFT) geometry optimization.
Related Links	https://www.cambridge.org/core/services/aop-cambridge-core/content/view/99A493CD05D8B6A5ADA199D5CB5267E5/S0885715620000081a.pdf/div-class-title-crystal-structure-of-1-propanethiol-co-span-class-sub-2-span-dobdc-from-laboratory-x-ray-powder-diffraction-data-div.pdf
Ending Page	6
Page Count	4
Starting Page	3
ISSN	08857156
e-ISSN	19457413
DOI	10.1017/s0885715620000081
Journal	Powder Diffraction
Issue Number	1
Volume Number	35
Language	English
Publisher	Cambridge University Press (CUP)
Publisher Date	2020-03-01
Access Restriction	Open
Subject Keyword	Powder Diffraction Characterization and Testing of Materials ray Powder Diffraction Crystal Structure Rietveld Refinement Geometry Optimization
Content Type	Text
Resource Type	Article
Subject	Instrumentation Condensed Matter Physics Materials Science Radiation

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