The use of restraints in Rietveld refinement of molecular compounds; a case study using the crystal structure determination of tryptamine free base

Nowell, H.; Attfield, J.P.; Cole, J.C.

doi:10.1107/S0108768102011370

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 6
Contributions towards χ² values made by stereochemical restraints as a function of their global weight factor. Circles represent the contribution made by the bond-length restraints ( $[\chi _{\rm b}^{2}]$ ), squares represent the contribution made by the bond-angle restraints ( $[\chi _{\rm a}^{2}]$ ), while triangles represent the total contribution made by both sets of restraints ( $[\chi _{\rm r}^{2}]$ ).

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 58| Part 5| September 2002| Pages 835-840

doi:10.1107/S0108768102011370

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