_atom_sites.solution_hydrogens

Name:
_atom_sites.solution_hydrogens

Alias:
_atom_sites_solution_hydrogens

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.
 
     Ref: Sheldrick, G. M., Hauptman, H. A., Weeks, C. M.,
      Miller, R. and Us\'on, 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

mixed a mixture of "geom" and "difmap"

notdet coordinates were not determined

dual dual-space method (Sheldrick et al., 2001)

iterative iterative e.g. charge flipping [Oszl\'anyi, G. and S\"uto, A. (2004). Acta Cryst. A60, 134-141]

other a method not included elsewhere in this list

Category:
atom_sites

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Crystallographic Information Framework

Core dictionary version 3.0.14

_atom_sites.solution_hydrogens

International Tables for Crystallography

Volume G: Definition and exchange of crystallographic data

Edited by S. R. Hall and B. McMahon

IUCrData