Powder diffraction crystal structure analysis using derivative difference minimization: example of the potassium salt of 1-(tetrazol-5-yl)-2-nitroguanidine
The crystal structure of the potassium salt of 1‐(tetrazol‐5‐yl)‐2‐nitroguanidine [K(C2H3N8O2)] was solved and refined from X‐ray powder diffraction data by applying the derivative difference minimization (DDM) method. The compound is of interest as an energetic substance. The structure model was fo...
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Published in | Acta crystallographica. Section B, Structural science Vol. 61; no. 4; pp. 435 - 442 |
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Main Authors | , , , |
Format | Journal Article |
Language | English Russian |
Published |
5 Abbey Square, Chester, Cheshire CH1 2HU, England
Munksgaard International Publishers
01.08.2005
Blackwell Blackwell Publishing Ltd |
Subjects | |
Online Access | Get full text |
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Summary: | The crystal structure of the potassium salt of 1‐(tetrazol‐5‐yl)‐2‐nitroguanidine [K(C2H3N8O2)] was solved and refined from X‐ray powder diffraction data by applying the derivative difference minimization (DDM) method. The compound is of interest as an energetic substance. The structure model was found from a Patterson search. The reflection intensities for the Patterson synthesis were derived from the powder profile by applying a newly developed DDM‐based profile decomposition procedure. The use of the DDM method allowed successful location and unconstrained refinement of all the atomic positions, including those of three independent H atoms. The advantages of DDM in terms of the precision and reproducibility of the structural parameters are discussed in comparison to Rietveld refinement results. The failure to refine the H‐atom positions by the Rietveld method was attributed to systematic errors associated with the background modelling, which are avoided by DDM. |
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Bibliography: | istex:ABF476542A5CF451FAFACAECBE2AD6BFAD8A6403 ark:/67375/WNG-4HQGSX07-L ArticleID:AYBSN5019 ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23 |
ISSN: | 0108-7681 2052-5192 1600-5740 2052-5206 |
DOI: | 10.1107/S0108768105015004 |