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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
_atom_sites.solution_primary
Name:_atom_sites.solution_primary
Alias:
_atom_sites_solution_primary
Definition:
Codes which identify the methods used to locate the initial
atom sites. The *_primary code identifies how the first
atom sites were determined; the *_secondary code identifies
how the remaining non-hydrogen sites were located; and the
*_hydrogens code identifies how the hydrogen sites were located.
References:
Oszlányi, G. & Süto, A. (2004). Acta Cryst. A60, 134-141;
Sheldrick, G. M., Hauptman, H. A., Weeks, C. M., Miller, R.
& Usón, I. (2001). Ab initio phasing. In International Tables
for Crystallography, Vol. F. Crystallography of biological
macromolecules, edited by M. G. Rossmann and E. Arnold, ch. 16.1.
Dordrecht: Kluwer Academic Publishers.
Type: Text
The data value must be one of the following:
|
difmap | Difference Fourier map. |
|
vecmap | Real-space vector search. |
|
heavy | Heavy-atom method. |
|
direct | Structure-invariant direct methods. |
|
geom | Inferred from neighbouring sites. |
|
disper | Anomalous-dispersion techniques. |
|
isomor | Isomorphous structure methods. |
|
notdet | Coordinates were not determined. |
|
dual | Dual-space method (Sheldrick et al., 2001). |
|
iterative | Iterative e.g. charge flipping (Oszlányi & Süto, 2004). |
|
other | A method not included elsewhere in this list. |
Category:
atom_sites
