menucheckCIF procedure
PROC-NAME: HYDTR01 Type_1PURPOSE: 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
"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):
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. |
