TY - JOUR

T1 - INSTAT

T2 - A program for computing non-ideal probability density functions of |E|

AU - Shmueli, Uri

PY - 2013/10

Y1 - 2013/10

N2 - The purpose of this program is to evaluate probability density functions (p.d.f.s) of the magnitude of the normalized structure factor |E| for the space groups of the triclinic, monoclinic and orthorhombic systems, and for any chemical composition of the asymmetric unit, assuming that the atoms are located in general positions. The p.d.f.s are computed by the Fourier and Fourier-Bessel methods [see e.g. Shmueli (2012). J. Appl. Cryst. 45, 389-392]. The p.d.f.s evaluated are scaled together with the histogram of observed |E| values and discrepancy criteria are computed. In addition to the above non-ideal p.d.f.s, the ideal p.d.f.s [Wilson (1949). J. Appl. Cryst. 2, 318-321] are also computed and prepared for comparison with an experimental histogram.

AB - The purpose of this program is to evaluate probability density functions (p.d.f.s) of the magnitude of the normalized structure factor |E| for the space groups of the triclinic, monoclinic and orthorhombic systems, and for any chemical composition of the asymmetric unit, assuming that the atoms are located in general positions. The p.d.f.s are computed by the Fourier and Fourier-Bessel methods [see e.g. Shmueli (2012). J. Appl. Cryst. 45, 389-392]. The p.d.f.s evaluated are scaled together with the histogram of observed |E| values and discrepancy criteria are computed. In addition to the above non-ideal p.d.f.s, the ideal p.d.f.s [Wilson (1949). J. Appl. Cryst. 2, 318-321] are also computed and prepared for comparison with an experimental histogram.

KW - INSTAT

KW - computer programs

KW - probability density functions

UR - http://www.scopus.com/inward/record.url?scp=84884565808&partnerID=8YFLogxK

U2 - 10.1107/S0021889813021390

DO - 10.1107/S0021889813021390

M3 - ???researchoutput.researchoutputtypes.contributiontojournal.article???

AN - SCOPUS:84884565808

SN - 0021-8898

VL - 46

SP - 1521

EP - 1522

JO - Journal of Applied Crystallography

JF - Journal of Applied Crystallography

IS - 5

ER -