EPSRC National Crystallography Service
Data Collection Summary
Summary report for Directory: diska/01sot001r
Report generated Feb 13, 2001; 08:00:11
Unit cell
16139 reflections with 2.91°<theta<23.53° (resolution between
7.00A and 0.89A) were used for unit cell refinement
Symmetry used
in scalepack |
c2 |
| a (Angstrom) |
37.5567 +/- 0.0014 |
| b (Angstrom) |
7.0816 +/- 0.0004 |
| c (Angstrom) |
22.4976 +/- 0.0012 |
| alpha (°) |
90.000 |
| beta (°) |
124.855 +/- 0.002 |
| gamma (°) |
90.000 |
| Volume (A**3) |
4910.0 +/- 0.4 |
| Mosaicity (°) |
0.895 +/- 0.004 |
Data collection
Summary
| Total number of images collected |
141 |
| Total exposure time |
357.8 minutes |
| Data collection exposure time |
355.1 minutes |
| Data collection wall-clock time |
376.6 minutes |
Experimental Conditions
| Wavelength |
0.71073 A |
| Generator setting |
50.00kV 90.00mA |
| Crystal to detector distance |
30.00 mm |
Scans
| Type |
Name |
# images |
Total
Rotation |
Per frame
Rotation |
Exposure
per frame |
Used in
scaling |
| data collection |
s01f |
133 |
266.0° phi |
2.000° |
160 seconds |
Yes |
Scaling
Deleted observations
| Zero sigma or profile test |
1 |
| Overload or incomplete profile |
40 |
| Sigma cutoff |
111 |
| High resolution limit |
17 |
Final Data Set
| Scale factor |
10.00 |
| Number of 'full' reflections |
1755 |
| Number of 'partial' reflections |
32540 |
| Total number of integrated reflections |
19067 |
| Total number of unique reflections |
3979 |
| Data completeness |
99.6% |
| Resolution range |
7.00-0.89 A |
| Theta range |
2.91°-23.53° |
| Average Intensity |
19.5 |
| Average Sigma(I) |
1.3 |
| Overall R-merge (linear) |
0.176 |
Crystal Information
| Collection Temperature |
150 K |
| Crystal Size |
0.48 x 0.07 x 0.01 |
| Crystal Colour |
colourless |
| Crystal Shape |
platy needle |
SORTAV Absorption correction Summary
| R(merge) on F2 |
Before
|
After
|
| R |
0.117
|
0.103
|
| Rw |
0.181
|
0.169
|
| Max Transmission Factor |
0.100E+01
|
| Min Transmission Factor |
0.756E+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/