Crystal structure refinement with SHELXL
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81,116 citations
"Crystal structure refinement with S..." refers background in this paper
...ABIN takes two free variable numbers (Sheldrick, 2008) n1 and n2 as parameters....
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...Readers not familiar with SHELX may find it useful to look at Sheldrick (2008) before reading this paper....
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...The early history has been described by Sheldrick (2008)....
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13,163 citations
"Crystal structure refinement with S..." refers methods in this paper
...This option is essential for applying the SQUEEZE option in PLATON to twinned structures, but also has other uses....
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...For twinned structures, it is necessary first to use the new LIST 8 instruction (see below) to generate detwinned data for input to PLATON....
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...PLATON calculates the partial structure factors corresponding to a blob of unmodelled difference density and writes them to the .fab file....
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...The new ABIN instruction was primarily designed to facilitate the use of the SQUEEZE facility (Spek, 2015) in the program PLATON (Spek, 2009), but it can also be used to input a bulk solvent model for a macromolecule....
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9,932 citations
"Crystal structure refinement with S..." refers methods in this paper
...When the 2008 SHELX paper was written, the method of choice to determine the absolute structure was to refine the Flack parameter (Flack, 1983) as one of the parameters in a full-matrix refinement....
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9,865 citations
"Crystal structure refinement with S..." refers background in this paper
...…to understand why several leading chemical journals still only require the deposition of the atom coordinates, etc., but not the reflection data, especially now that the Cambridge Structural Database (CSD; Allen, 2002) accepts the new CIFs and strongly encourages deposition of the reflection data....
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8,159 citations
"Crystal structure refinement with S..." refers methods in this paper
...Multithreading is achieved using OpenMP along the lines suggested by Diederichs (2000), and the program is particularly suitable for multiple-core processors....
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