1,328
edits
Solve a small-molecule structure: Difference between revisions
→reduce the data with your favourite data processing software
| Line 4: | Line 4: | ||
== reduce the data with your favourite data processing software == | == reduce the data with your favourite data processing software == | ||
I use [[xds:Main_Page|XDS]]. The decision about the spacegroup has to be postponed, but it surely helps if the correct Laue group is employed during scaling. In the case considered here, the CORRECT step suggested P222. | I use [[xds:Main_Page|XDS]]. The decision about the spacegroup has to be postponed, but it surely helps if the correct Laue group is employed during scaling. In the case considered here, the CORRECT step suggested P222 (XDS really only should suggest "222 point symmetry" because CORRECT does not look at systematic absences at this point). | ||
== convert the reflection file to HKLF 4 format (intensities!) == | == convert the reflection file to HKLF 4 format (intensities!) == | ||