EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/00src200

Report generated Jun 06, 2000; 10:01:03

Unit cell

9170 reflections with 2.91°<theta<27.48° (resolution between 7.00A and 0.77A) were used for unit cell refinement
 
 
Symmetry used
in scalepack		 p2
a (Angstrom) 14.9089 +/- 0.0003
b (Angstrom) 11.4831 +/- 0.0002
c (Angstrom) 16.9207 +/- 0.0003
alpha (°) 90.000
beta (°) 100.3455 +/- 0.0011
gamma (°) 90.000
Volume 2849.74 +/- 0.09
Mosaicity (°) 0.326 +/- 0.002

Data collection

Summary

Total number of images collected 113
Total exposure time 36.7 minutes
Data collection wall-clock time 47.3 minutes

Experimental Conditions

Wavelength (Angstrom) 0.71073
High voltage (kV) 50.00
Tube current (mA) 75.00

Scans

Type Name # images Total
Rotation		 Per frame
Rotation		 Exposure
per frame		 Used in
scaling
data collection s01f 54 108.0° omega 2.000° 20 seconds Yes
data collection s02f 49  98.0° omega 2.000° 20 seconds Yes

Final Data Set

Scale factor range 10.00-10.00
Number of 'full' reflections  16681
Number of 'partial' reflections  11303
Total number of integrated reflections  21763
Total number of unique reflections   6727
Data completeness   98.5%
Resolution range 7.00-0.77 A
Theta range 2.91°-27.48°
Average Intensity    34.8
Average Sigma(I)     2.1
Overall R-merge (square)   0.078

Crystal Information

Collection Temperature   150 K
Crystal Size    0.1  x  0.1  x  0.1  
Crystal Colour    Colourless 
Crystal Shape    Hexagonal prism

SORTAV Absorption correction Summary

R(merge) on F2
Before
After
R
0.061 
0.053 
Rw
1.433 
1.435 
Max Transmission Factor
0.598E+00 
Min Transmission Factor
0.536E+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/