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

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 collected	356
Total exposure time	584.6 minutes
Data collection exposure time	577.9 minutes
Data collection wall-clock time	10.4 hours

Experimental Conditions

Wavelength	0.71073 A
Generator setting	50.00kV 80.00mA

Scans

Type	Name	# images	Total Rotation	Per frame Rotation	Exposure per frame	Detector distance	Used in scaling
cell determination	i01f	10	`10.0`° phi	1.000°	40 seconds	30.00 mm	No
data collection	s01f	262	`262.0`° phi	1.000°	100 seconds	45.00 mm	Yes
data collection	s02f	84	`84.0`° omega	1.000°	100 seconds	45.00 mm	Yes

Scaling

Deleted observations

Zero sigma or profile test	`1116`
Overload or incomplete profile	`446`
Sigma cutoff	`80`

Final Data Set

Scale factor	1.00
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 range	99.00-0.71 A
Theta range	0.21°-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/