Index

Core dictionary (coreCIF) version 2.4.5

_atom_sites_solution_primary

Name:
'_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.

   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.


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 algorithm, 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

Type: char

Category: atom_sites