EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/00tlt008

Report generated Jun 06, 2000; 08:29:31

Unit cell

1156 reflections with 2.91<theta<27.48 degrees were used for unit cell refinement

Symmetry used
in scalepack		c2
a (Angstrom)18.9313 +/- 0.0009
b (Angstrom)9.4134 +/- 0.0007
c (Angstrom)14.7006 +/- 0.0008
alpha (degrees) 90.000
beta (degrees)115.957 +/- 0.005
gamma (degrees) 90.000
Mosaicity (degrees) 0.342

Data collection

Summary

Total number of images collected44
Total exposure time449 seconds
Data collection exposure time367 seconds
Data collection wall-clock time10.2 minutes

Experimental Conditions

Wavelength (Angstrom)0.71073
High voltage (kV)50
Tube current (mA)50

Scans

TypeName# imagesTotal
Rotation		Per frame
Rotation		Exposure
per frame		Used in
scaling
data collections01f36180.0° phi5.010 secondsYes

Scaling

Deleted observations

Overload or incomplete profile  59
Sigma cutoff  24

Final Data Set

Scale factor range10.00-10.00
Number of 'full' reflections  7090
Number of 'partial' reflections  1849
Total number of integrated reflections  7864
Total number of unique reflections  2669
Data completeness  92.4%
Resolution range7.00-0.77 A
Overall R-merge (square)  0.071

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
0.048
0.046
Rw
1.419
1.404
Max Transmission Factor
0.948E+00
Min Transmission Factor
0.906E+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/