Summary report for Directory: home/ccd/Messen/th3

Report generated May 02, 2011; 16:08:34

Unit cell

11013 reflections with 0.41°<theta<28.28° (resolution between 50.00A and 0.75A) were used for unit cell refinement

Symmetry used
in scalepack		p222
a (Angstrom)6.82070 +/- 0.00010
b (Angstrom)11.8048 +/- 0.0002
c (Angstrom)12.0553 +/- 0.0003
alpha (°) 90.000
beta (°) 90.000
gamma (°) 90.000
Volume (A**3)970.66 +/- 0.03
Mosaicity (°)0.485 +/- 0.002

Data collection

Summary

Total number of images collected192
Total exposure time122.0 minutes
Data collection exposure time115.3 minutes
Data collection wall-clock time131.6 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 collections01f45 90.0° omega2.000°40 seconds25.00 mmYes
data collections02f37 74.0° omega2.000°40 seconds25.00 mmYes
data collections03f45 90.0° omega2.000°40 seconds25.00 mmYes
data collections04f45 90.0° omega2.000°40 seconds25.00 mmYes

Scalepack Scaling

Deleted observations

Rejected   4
Zero sigma or profile test   8
Overload or incomplete profile 396
Sigma cutoff 104

Final Data Set

Scale factor10.00
Number of 'full' reflections 10528
Number of 'partial' reflections  5692
Total number of integrated reflections 15655
Total number of unique reflections  1412
Data completeness  98.7%
Resolution range50.00-0.75 A
Theta range0.41°-28.28°
Average Intensity  200.7
Average Sigma(I)    2.9
Overall R-merge (linear)  0.105

Bruker AXS Collect software