dkratzert / FinalCif

A CIF file finalizer for small molecule crystallography with as much automation as possible.

Home Page:https://dkratzert.de/finalcif.html

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Unusual solution method creates odd report

dkratzert opened this issue · comments

_computing_structure_solution 'isomorphous replacement'
_atom_sites_solution_primary isomor

creates:
The structure was solved by isomor methods with isomorphous and refined by full-matrix least-squares methods against F2 using SHELXL-2018/3.[3,4]

And references are incomplete:

[1] Bruker, SAINT, V8.40B, Bruker AXS Inc., Madison, Wisconsin, USA.
[2] L. Krause, R. Herbst-Irmer, G. M. Sheldrick, D. Stalke, J. Appl. Cryst. 2015, 48, 3–10, doi:10.1107/S1600576714022985.
[3]
[4] G. M. Sheldrick, Acta Cryst. 2015, C71, 3–8, doi:10.1107/S2053229614024218.
[5] D. Kratzert, FinalCif, V118, https://dkratzert.de/finalcif.html.