Summary report for Directory: home/ccd/k06026

Report generated Jan 27, 2006; 06:50:47

Unit cell

1673 reflections with 1.00°<theta<27.48° (resolution between 20.40A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack
a (Angstrom)7.7106 +/- 0.0002
b (Angstrom)8.6591 +/- 0.0002
c (Angstrom)10.8029 +/- 0.0003
alpha (°) 90.000
beta (°)102.9859 +/- 0.0014
gamma (°) 90.000
Volume (A**3)702.83 +/- 0.03
Mosaicity (°)0.484 +/- 0.002

Data collection


Total number of images collected272
Total exposure time45.5 minutes
Data collection exposure time44.6 minutes
Data collection wall-clock time68.2 minutes

Experimental Conditions

Wavelength0.71073 A
Generator setting50kV 30mA
Crystal to detector distance40.00 mm


TypeName# imagesTotal
Per frame
per frame
Used in
cell determinationi01f10 10.0° omega1.000°5 secondsNo
data collections01f52104.0° omega2.000°10 secondsYes
data collections02f64128.0° omega2.000°10 secondsYes
data collections03f41 82.0° omega2.000°10 secondsYes
data collections04f41 82.0° omega2.000°10 secondsYes
data collections05f64128.0° omega2.000°10 secondsYes

Scalepack Scaling

Deleted observations

Zero sigma or profile test   1
Overload or incomplete profile 179
Sigma cutoff   3
High resolution limit  40

Final Data Set

Scale factor range9.58-11.39
Number of 'full' reflections  5848
Number of 'partial' reflections  6797
Total number of integrated reflections  8904
Total number of unique reflections  1701
Data completeness  99.9%
Resolution range20.40-0.77 A
Theta range1.00°-27.48°
Average Intensity   61.7
Average Sigma(I)    2.2
Overall R-merge (linear)  0.044

Nonius Collect software