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SHELX C/D/E: Difference between revisions
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NCS option shelxe beta
m (→RIP) |
(NCS option shelxe beta) |
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Use with [[hkl2map]]: let hkl2map find which enantiomorph is probably correct and then run a final SHELXE job from the command line, using the options -a3, -q (unless it is known that there are no helices) and (if the resolution is 2A or better) -e1.0 (or highest resolution -0.8, if more). | Use with [[hkl2map]]: let hkl2map find which enantiomorph is probably correct and then run a final SHELXE job from the command line, using the options -a3, -q (unless it is known that there are no helices) and (if the resolution is 2A or better) -e1.0 (or highest resolution -0.8, if more). | ||
NCS can be taken into account by adding the -n option. | |||
Use for RIP: the beta-test SHELXE inserts HKLF 4 and END before the first negative peak when writing the revised substructure to the .hat file. Normally this is a good way of finding where the noise begins, but for RIP if you want to recycle the negative peaks these lines should be removed. | Use for RIP: the beta-test SHELXE inserts HKLF 4 and END before the first negative peak when writing the revised substructure to the .hat file. Normally this is a good way of finding where the noise begins, but for RIP if you want to recycle the negative peaks these lines should be removed. | ||