EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/00sot065

Report generated Jun 22, 2000; 06:54:45

Unit cell

12650 reflections with 2.91°<theta<26.37° (resolution between 7.00A and 0.80A) were used for unit cell refinement

Symmetry used
in scalepack p1

a (Angstrom) 7.9022 +/- 0.0003

b (Angstrom) 10.6116 +/- 0.0004

c (Angstrom) 15.3911 +/- 0.0008

alpha (°) 104.3755 +/- 0.0017

beta (°) 91.5075 +/- 0.0015

gamma (°) 90.616 +/- 0.002

Volume 1249.58 +/- 0.09
Mosaicity (°) 0.652 +/- 0.003

Data collection

Summary

Total number of images collected	398
Total exposure time	399.4 minutes
Data collection wall-clock time	446.7 minutes

Experimental Conditions

Wavelength (Angstrom)	0.71073
High voltage (kV)	50.00
Tube current (mA)	88.00

Scans

Type	Name	# images	Total Rotation	Per frame Rotation	Exposure per frame	Used in scaling
data collection	s01f	183	`183.0`° phi	1.000°	60 seconds	Yes
data collection	s02f	55	`55.0`° omega	1.000°	60 seconds	Yes
data collection	s03f	58	`58.0`° omega	1.000°	60 seconds	Yes
data collection	s04f	94	`94.0`° omega	1.000°	60 seconds	Yes

Scaling

Deleted observations

Zero sigma or profile test	`442`
Overload or incomplete profile	`259`
Sigma cutoff	`71`
High resolution limit	`1021`

Final Data Set

Scale factor range	10.00-10.00
Number of 'full' reflections	`1897`
Number of 'partial' reflections	`21606`
Total number of integrated reflections	`10153`
Total number of unique reflections	`4439`
Data completeness	`95.2%`
Resolution range	7.00-0.80 A
Theta range	2.91°-26.37°
Average Intensity	`12.0`
Average Sigma(I)	`1.6`
Overall R-merge (square)	`0.068`

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	0.065	0.045
Rw	0.128	0.119
Max Transmission Factor	0.995E+00
Min Transmission Factor	0.851E+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/

Symmetry used in scalepack	p1
a (Angstrom)	7.9022 +/- 0.0003
b (Angstrom)	10.6116 +/- 0.0004
c (Angstrom)	15.3911 +/- 0.0008
alpha (°)	104.3755 +/- 0.0017
beta (°)	91.5075 +/- 0.0015
gamma (°)	90.616 +/- 0.002
Volume	1249.58 +/- 0.09
Mosaicity (°)	0.652 +/- 0.003