HYDTR01

PROC-NAME: HYDTR01 Type_1

PURPOSE: Check that the value of _refine_ls_hydrogen_treatment is recognised.

CHECKLIST:

refall (all H parameters refined)
refxyz (only H coordinates refined)
refU (only H U values refined)
noref (no H parameters refined)
undef (H parameters not determined)
constr (H sites constrained by attached site)
none
mixed

Otherwise issue ALERT C
"Alert C The hydrogen treatment doesn't match a standard keyword"
n.b. "see text" and "riding" have been allowed even though these do not comply with the current CIF-dictionary.
IF extra text is found in the field (i.e. over and above the keyword) issue a General ALERT
"Extra text has been found in the _refine_ls_hydrogen_treatment field. Explanatory text should be in the _publ_section_refinement field."

_refine_ls_hydrogen_treatment must ONLY be one of the following keywords (do not add extra text to this field):

refall
refxyz
refU
noref
undef
constr
none
mixed

You cannot use multiple keywords to depict a variety of methods - use 'mixed' instead.

For a riding refinement, use 'constr'.

By default, SHELXL inserts 'mixed' in EVERY case. Please ensure that you edit this item to represent the actual H-atom treatment used.

Additional descriptive text, if required, should be placed in the _publ_section_exptl_refinement section.

Full list of validation algorithms