EPSRC National Crystallography Service |
Data Collection Summary kccd1 (dellboy) |
Symmetry used in scalepack | p2 |
---|---|
a (Angstrom) | 9.0871 +/- 0.0003 |
b (Angstrom) | 7.3467 +/- 0.0002 |
c (Angstrom) | 21.0204 +/- 0.0006 |
alpha (°) | 90.000 |
beta (°) | 101.7866 +/- 0.0014 |
gamma (°) | 90.000 |
Volume (A**3) | 1373.74 +/- 0.07 |
Mosaicity (°) | 0.516 +/- 0.002 |
Total number of images collected | 313 |
---|---|
Total exposure time | 51.0 minutes |
Data collection exposure time | 49.9 minutes |
Data collection wall-clock time | 79.8 minutes |
Wavelength | 0.71073 A |
---|---|
Crystal to detector distance | 33.00 mm |
Type | Name | # images | Total Rotation | Per frame Rotation | Exposure per frame | Used in scaling |
---|---|---|---|---|---|---|
data collection | s01f | 123 | 196.8° phi | 1.600° | 9 seconds | Yes |
data collection | s02f | 43 | 68.8° omega | 1.600° | 9 seconds | Yes |
data collection | s03f | 66 | 105.6° omega | 1.600° | 9 seconds | Yes |
data collection | s04f | 73 | 116.8° omega | 1.600° | 9 seconds | Yes |
Phi/Chi | i01f - i08f | 8 | 8 seconds |
Rejected | 29 |
---|---|
Zero sigma or profile test | 5 |
Overload or incomplete profile | 638 |
Sigma cutoff | 8 |
High resolution limit | 25 |
Scale factor | 10.00 |
---|---|
Number of 'full' reflections | 12214 |
Number of 'partial' reflections | 10009 |
Total number of integrated reflections | 21446 |
Total number of unique reflections | 3397 |
Data completeness | 100.0% |
Resolution range | 7.00-0.77 A |
Theta range | 2.91°-27.48° |
Average Intensity | 70.0 |
Average Sigma(I) | 1.9 |
Overall R-merge (linear) | 0.066 |
Group | Service |
---|---|
Operator | Sam Callear |
Sample Owner | Prof P.G Taylor |
Local Code | SM 119Cl |
Formula | C9H9Cl3F3NOSi |
Crystal Colour | Colourless |
Crystal Habit | Plate |
Crystal Size | 0.37 x 0.27 x 0.08 (mm3) |
Temperature | 120(K) |
Generator | 50 (kV) 85 (mA) |
Primary Solvent | |
Other Solvents |