Summary report for Directory: home/ccd/Messen/th4

Report generated Aug 01, 2011; 12:09:08

Unit cell

11586 reflections with 0.41°<theta<28.28° (resolution between 50.00A and 0.75A) were used for unit cell refinement

Symmetry used
in scalepack		i4
a (Angstrom)14.6392 +/- 0.0004
b (Angstrom)14.6392 +/- 0.0004
c (Angstrom)12.7624 +/- 0.0005
alpha (°) 90.000
beta (°) 90.000
gamma (°) 90.000
Volume (A**3)2735.06 +/- 0.15
Mosaicity (°)0.586 +/- 0.002

Data collection

Summary

Total number of images collected152
Total exposure time95.2 minutes
Data collection exposure time88.5 minutes
Data collection wall-clock time100.7 minutes

Experimental Conditions

Wavelength0.71073 A
Generator setting50kV 30mA

Scans

TypeName# imagesTotal
Rotation		Per frame
Rotation		Exposure
per frame		Detector
distance		Used in
scaling
cell determinationi01f20 20.0° phi1.000°20 seconds32.00 mmNo
data collections01f44 88.0° omega2.000°40 seconds25.00 mmYes
data collections02f45 90.0° omega2.000°40 seconds25.00 mmYes
data collections03f43 86.0° omega2.000°40 seconds25.00 mmYes

Scalepack Scaling

Deleted observations

Rejected  12
Zero sigma or profile test   1
Overload or incomplete profile 500
Sigma cutoff 137

Final Data Set

Scale factor10.00
Number of 'full' reflections 10077
Number of 'partial' reflections  7467
Total number of integrated reflections 16859
Total number of unique reflections  1758
Data completeness  99.4%
Resolution range50.00-0.75 A
Theta range0.41°-28.28°
Average Intensity   80.3
Average Sigma(I)    1.8
Overall R-merge (linear)  0.202

Bruker AXS Collect software