Summary report for Directory: home/ccd/Messen/th1

Report generated Apr 27, 2011; 09:32:59

Unit cell

17914 reflections with 0.41°<theta<28.28° (resolution between 50.00A and 0.75A) were used for unit cell refinement

Symmetry used
in scalepack		p2
a (Angstrom)7.6359 +/- 0.0002
b (Angstrom)12.3226 +/- 0.0003
c (Angstrom)15.6267 +/- 0.0004
alpha (°) 90.000
beta (°)96.587 +/- 0.002
gamma (°) 90.000
Volume (A**3)1460.68 +/- 0.06
Mosaicity (°)0.537 +/- 0.002

Data collection

Summary

Total number of images collected229
Total exposure time7.1 hours
Data collection exposure time7.0 hours
Data collection wall-clock time7.4 hours

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°120 seconds25.00 mmYes
data collections02f45 90.0° omega2.000°120 seconds25.00 mmYes
data collections03f39 78.0° omega2.000°120 seconds25.00 mmYes
data collections04f36 72.0° omega2.000°120 seconds25.00 mmYes
data collections05f44 88.0° omega2.000°120 seconds25.00 mmYes

Scalepack Scaling

Deleted observations

Rejected  23
Zero sigma or profile test   5
Overload or incomplete profile 788
Sigma cutoff 246

Final Data Set

Scale factor10.00
Number of 'full' reflections 18009
Number of 'partial' reflections 11558
Total number of integrated reflections 28437
Total number of unique reflections  3757
Data completeness  98.8%
Resolution range50.00-0.75 A
Theta range0.41°-28.28°
Average Intensity   45.7
Average Sigma(I)    1.6
Overall R-merge (linear)  0.103

Bruker AXS Collect software