Index

Core dictionary (coreCIF) version 2.4.5

_refine_ls_hydrogen_treatment

Name:
'_refine_ls_hydrogen_treatment'

Definition:

   Treatment of hydrogen atoms in the least-squares refinement.


The data value must be one of the following:


refall
refined all H-atom parameters

refxyz
refined H-atom coordinates only

refU
refined H-atom U's only

noref
no refinement of H-atom parameters

constr
H-atom parameters constrained

hetero
H-atom parameters constrained for H on C, all H-atom parameters refined for H on heteroatoms

heteroxyz
H-atom parameters constrained for H on C, refined H-atom coordinates only for H on heteroatoms

heteroU
H-atom parameters constrained for H on C, refined H-atom U's only for H on heteroatoms

heteronoref
H-atom parameters constrained for H on C, no refinement of H-atom parameters for H on heteroatoms

hetero-mixed
H-atom parameters constrained for H on C and some heteroatoms, all H-atom parameters refined for H on remaining heteroatoms

heteroxyz-mixed
H-atom parameters constrained for H on C and some heteroatoms, refined H-atom coordinates only for H on remaining heteroatoms

heteroU-mixed
H-atom parameters constrained for H on C and some heteroatoms, refined H-atom U's only for H on remaining heteroatoms

heteronoref-mixed
H-atom parameters constrained for H on C and some heteroatoms, no refinement of H-atom parameters for H on remaining heteroatoms

mixed
some constrained, some independent

undef
H-atom parameters not defined

Enumeration default: undef

Type: char

Category: refine