Optimization and evaluation of data quality for charge density studies

Criteria for the evaluation of hardware and software for the collection of charge density diffraction data are presented with examples. Evaluation of charge density studies using area detectors (based on 61 data sets) indicates that, although it is possible to obtain excellent data using such detectors, there are significant shortcomings which need to be addressed.

[1]  F. L. Hirshfeld.  Can X‐ray data distinguish bonding effects from vibrational smearing? , 1976 .

[2]  Z. Otwinowski,et al.  [20] Processing of X-ray diffraction data collected in oscillation mode. , 1997, Methods in enzymology.

[3]  P. Coppens,et al.  On the correction of reflection intensities recorded on imaging plates for incomplete absorption in the phosphor layer. , 1998 .

[4]  István Hargittai,et al.  Accurate molecular structures : their determination and importance , 1992 .

[5]  S. Abrahams,et al.  Normal probability plot analysis of error in measured and derived quantities and standard deviations , 1971 .

[6]  Philip Coppens,et al.  X-ray charge densities and chemical bonding , 1997 .

[7]  Guang Wu,et al.  THE CORRECTION OF REFLECTION INTENSITIES FOR INCOMPLETE ABSORPTION OF HIGH ENERGY X-RAYS IN THE CCD PHOSPHOR , 2002 .

[8]  V. V. Zhurov,et al.  Structure and bonding in beta-HMX-characterization of a trans-annular N...N interaction. , 2007, Journal of the American Chemical Society.

[9]  Kristin Kirschbaum,et al.  λ/2 Contamination in charge‐coupled‐device area‐detector data , 1997 .

[10]  C. F. Matta,et al.  Experimental and theoretical electron density study of estrone. , 2006, Journal of the American Chemical Society.

[11]  Yu‐Sheng Chen,et al.  Accurate charge density data collection in under a day with a home X-ray source , 2005 .

[12]  Yuegang Zhang,et al.  A modified pinkerton-type helium gas-flow system for high-accuracy data collection at the X3 SUNY synchrotron beamline at NSLS , 2001 .

[13]  P. Becker.  Electron and Magnetization Densities in Molecules and Crystals , 1980 .

[14]  M. Hardie,et al.  An open-flow helium cryostat for single-crystal X-ray diffraction experiments , 1998 .

[15]  Vladimir G. Tsirelson,et al.  Electron Density and Bonding in Crystals , 1996 .