EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/02src723

Report generated Nov 20, 2002; 18:05:10

Unit cell

a (Angstrom)	8.6430 +/- 0.0013
b (Angstrom)	10.2730 +/- 0.0009
c (Angstrom)	24.952 +/- 0.006
alpha (°)	82.878 +/- 0.014
beta (°)	88.549 +/- 0.016
gamma (°)	73.263 +/- 0.009
Volume (A**3)	2105.2 +/- 0.5

Data collection

Summary

Total number of images collected	487
Total exposure time	98.8 minutes
Data collection exposure time	97.5 minutes
Data collection wall-clock time	142.2 minutes

Experimental Conditions

Wavelength	0.71073 A
Crystal to detector distance	45.00 mm

Scans

Type	Name	# images	Total Rotation	Per frame Rotation	Exposure per frame	Used in scaling
data collection	s01f	302	`362.4`° phi	1.200°	12 seconds	2-302
data collection	s02f	59	`70.8`° omega	1.200°	12 seconds	2-59
data collection	s03f	59	`70.8`° omega	1.200°	12 seconds	2-59
data collection	s04f	59	`70.8`° omega	1.200°	12 seconds	2-59
Phi/Chi	i01f - i08f	8			10 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test	`8`
Overload or incomplete profile	`874`
Sigma cutoff	`37`
High resolution limit	`54`

Final Data Set

Scale factor range	8.19-11.29
Number of 'full' reflections	`6576`
Number of 'partial' reflections	`31838`
Total number of integrated reflections	`21185`
Total number of unique reflections	`9042`
Data completeness	`93.2%`
Resolution range	7.00-0.77 A
Theta range	2.91°-27.48°
Average Intensity	`59.4`
Average Sigma(I)	`3.9`
Overall R-merge (linear)	`0.057`

Eval Integration

Data set a-b/final.y

Number of reflections	`26191`
Unique reflections	`12014`
Weak reflections	`5699`
Negative intensities	`56`
R-sym	`0.083`
R-meas	`0.097`

Data set b-a/final.y

No post-processing summary file exists for this data set

Nonius Collect software