Acta Cryst. (2008). B64, 750-759 [ doi:10.1107/S0108768108032163 ]
Abstract: Three L-hydroxylysine structures have been determined at 100 K by single-crystal X-ray diffraction. High-resolution data using either a laboratory or synchrotron source were collected and subjected to invariom- and independent atom-model (IAM) refinements. Anisotropic displacement parameters (ADPs) obtained from invariom refinement were compared (i) with results from a full multipole and (ii) with an IAM high-order refinement. Differences were visualized with the program PEANUT and were complemented by quantitative results from a Hirshfeld test. Influences of scale factor differences, and of refinement against 
versus 
, have been investigated. Systematic errors were observed in the IAM, especially when only low-order data were available. Although these errors were reduced in high-order IAM refinements, they only disappeared in charge density - and likewise - invariom refinements.
Keywords: invariom-model refinements; anisotropic displacement parameters; charge-density refinements.
 |   Structure factor file (CIF format) (653.9 kbytes) |
| Structure factor file (CIF format) (565.6 kbytes) |
| Structure factor file (CIF format) (794.8 kbytes) |
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