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International
Tables for Crystallography Volume G Definition and exchange of crystallographic data Edited by J. R. Hester and B. McMahon © International Union of Crystallography 2026 |
International Tables for Crystallography (2026). Vol. G. Early view chapter
https://doi.org/10.1107/97809553602060001011 Chapter 4.2 Core dictionary (coreCIF) |
Core dictionary version 3.3.0
_refine_ls.hydrogen_treatment
Name:_refine_ls.hydrogen_treatment
Aliases:
_refine_ls_hydrogen_treatment
_refine.ls_hydrogen_treatment
Definition:
Code identifying how hydrogen atoms were treated in the refinement.
Type: Text
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 Us only. |
|
noref | No refinement of H-atom parameters. |
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constr | H-atom parameters constrained. |
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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. |
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mixed | Some constrained, some independent. |
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undef | H-atom parameters not defined. |
Category:
refine_ls
