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 2
The search fragments used to determine ideal bond lengths, angles and s.u. values to define restraints for use in refinement. The superscript `a' or `c' indicates an acyclic or cyclic atom, respectively; the subscript `3' indicates the attachment of three atoms.

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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