EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/01sot027r

Report generated Mar 09, 2001; 08:20:19

Unit cell

16808 reflections with 1.02°<theta<27.48° (resolution between 20.00A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack
p1
a (Angstrom)9.4890 +/- 0.0003
b (Angstrom)9.4925 +/- 0.0003
c (Angstrom)27.4534 +/- 0.0010
alpha (°)91.4829 +/- 0.0012
beta (°)88.3214 +/- 0.0011
gamma (°)73.5197 +/- 0.0012
Volume (A**3)2368.73 +/- 0.14
Mosaicity (°)0.523 +/- 0.002

Data collection

Summary

Total number of images collected356
Total exposure time584.6 minutes
Data collection exposure time577.9 minutes
Data collection wall-clock time10.4 hours

Experimental Conditions

Wavelength0.71073 A
Generator setting50.00kV 80.00mA

Scans

TypeName# imagesTotal
Rotation
Per frame
Rotation
Exposure
per frame
Detector
distance
Used in
scaling
cell determinationi01f10 10.0° phi1.000°40 seconds30.00 mmNo
data collections01f262262.0° phi1.000°100 seconds45.00 mmYes
data collections02f84 84.0° omega1.000°100 seconds45.00 mmYes

Scaling

Deleted observations

Zero sigma or profile test1116
Overload or incomplete profile 446
Sigma cutoff  80

Final Data Set

Scale factor1.00
Number of 'full' reflections  2839
Number of 'partial' reflections 34223
Total number of integrated reflections 17675
Total number of unique reflections  9987
Data completeness  71.7%
Resolution range99.00-0.71 A
Theta range0.21°-30.03°
Average Intensity   87.8
Average Sigma(I)   16.6
Overall R-merge (linear)  0.126

Crystal Information

Collection Temperature   150 K
Crystal Size    x   x  
Crystal Colour  
Crystal Shape  

SORTAV Absorption correction Summary

R(merge) on F2
Before
After
R
0.110
0.070
Rw
0.098
0.232
Max Transmission Factor
0.674E+00
Min Transmission Factor
0.674E+00

N.B. The scaling summary is redundant as outliers are treated during the absorption correction using SORTAV. The quoted data completeness is for the stated resolution ranges, and the Overall R-merge is that before the absorption correction. The SORTAV transmission factors are based on a crude approximation and the expected formula (not always correct!). For more information visit the service web site at: http://www.soton.ac.uk/~xservice/