Table 8.7.3.1

Coppens, P.; Su, Z.; Becker, P. J.

doi:10.1107/97809553602060000615

International
Tables for
Crystallography
Volume C
Mathematical, physical and chemical tables
Edited by E. Prince

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International Tables for Crystallography (2006). Vol. C. ch. 8.7, p. 714

Table 8.7.3.1

P. Coppens,^a Z. Su^b and P. J. Becker^c

^a 732 NSM Building, Department of Chemistry, State University of New York at Buffalo, Buffalo, NY 14260-3000, USA,^bDigital Equipment Co., 129 Parker Street, PKO1/C22, Maynard, MA 01754-2122, USA, and ^cEcole Centrale Paris, Centre de Recherche, Grand Voie des Vignes, F-92295 Châtenay Malabry CEDEX, France

Table 8.7.3.1 | top | pdf |
Definition of difference density functions

$[\Delta \rho = {2 \over V} \left\{\sum\limits_0^{1/2} (A_1 - A_2)\cos2\pi{\bf h} \cdot {\bf r} + \sum\limits_0^{1/2} (B_1 -B_2)\sin 2\pi {\bf h} \cdot {\bf r} \right\}]$ with F = A + iB.

(a) Residual map	A₁, B₁ from observations calculated with model phases.
(a) Residual map	A₂, B₂ from refinement model.
(b) X − X deformation map	A₁, B₁ from observation, with model phases.
(b) X − X deformation map	A₂, B₂ from high-order refinement, free-atom model, or other reference state.
(c) X − N deformation map [as (b) but]	A₂, B₂ calculated with neutron parameters.
(d) X − (X + N) deformation map [as (b) but]	A₂, B₂ calculated with parameters from joint refinement of X-ray neutron data.
(e) X − X, X − N, X − (X + N) valence map	As (b), (c), (d) with A₁, B₁ calculated with core-electron contribution only.
(f) Dynamic model map	A₁, B₁ from model.
(f) Dynamic model map	A₂, B₂ with parameters from model refinement and free-atom functions.
(g) Static model map	ρ_model − ρ_{free atom}, where ρ_model is sum of static model density functions.