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Solve a small-molecule structure: Difference between revisions
→Finishing the structure
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ANIS | ANIS | ||
line into 56.ins . More info about refinement options is in the [[SHELXL]] article! | line into 56.ins . More info about refinement options is in the [[SHELXL]] article! | ||
=== Resolution === | |||
To quote George Sheldrick:: SHELXL "prints R values for all data and for I>2sig(I) [F>4sig(F)]. | |||
The user can of course improve these by cutting back the resolution but | |||
if he or she oversteps 0.84A he/she will be caught by the CIF police. | |||
This works like a radar trap so weak datasets are usually truncated to | |||
0.84A whether or not there are significant data to that resolution. It is | |||
always instructive to compare the R-values for all data and I>2sig(I); | |||
if the former is substantially larger, a lot of noisy outer data have been | |||
included." | |||
== Electron density == | == Electron density == | ||