EPSRC National Crystallography Service |
Data Collection Summary kccd2 (damien) |
Symmetry used in scalepack | p1 |
---|---|
a (Angstrom) | 7.5274 +/- 0.0003 |
b (Angstrom) | 9.4023 +/- 0.0004 |
c (Angstrom) | 9.9905 +/- 0.0004 |
alpha (°) | 64.267 +/- 0.002 |
beta (°) | 68.175 +/- 0.002 |
gamma (°) | 74.172 +/- 0.002 |
Volume (A**3) | 586.04 +/- 0.04 |
Mosaicity (°) | 0.798 +/- 0.002 |
Total number of images collected | 586 |
---|---|
Total exposure time | 119.0 minutes |
Data collection exposure time | 117.6 minutes |
Data collection wall-clock time | 165.2 minutes |
Wavelength | 0.71073 A |
---|---|
Crystal to detector distance | 31.00 mm |
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 | Yes |
data collection | s02f | 27 | 32.4° omega | 1.200° | 12 seconds | Yes |
data collection | s03f | 27 | 32.4° omega | 1.200° | 12 seconds | Yes |
data collection | s04f | 92 | 110.4° omega | 1.200° | 12 seconds | Yes |
data collection | s05f | 40 | 48.0° omega | 1.200° | 12 seconds | Yes |
data collection | s06f | 90 | 108.0° omega | 1.200° | 12 seconds | Yes |
Phi/Chi | i01f - i08f | 8 | 10 seconds |
Rejected | 158 |
---|---|
Zero sigma or profile test | 4 |
Overload or incomplete profile | 514 |
Sigma cutoff | 4 |
High resolution limit | 29 |
Scale factor range | 6.77-11.96 |
---|---|
Number of 'full' reflections | 2806 |
Number of 'partial' reflections | 11707 |
Total number of integrated reflections | 13948 |
Total number of unique reflections | 2679 |
Data completeness | 100.0% |
Resolution range | 7.00-0.77 A |
Theta range | 2.91°-27.48° |
Average Intensity | 36.3 |
Average Sigma(I) | 1.5 |
Overall R-merge (linear) | 0.073 |
Before rejection, 13944 reflections total and 2691 unique
After rejection, 13651 reflections total and 2691 unique
Run 2-theta R(int) Incid. factors Diffr. factors K Total I>2sig(I) 1 8.3 0.0638 0.934 - 1.196 0.961 - 1.136 1.413 7101 5023 2 -7.8 0.0547 0.578 - 0.627 0.961 - 1.069 1.445 602 426 3 -7.8 0.0801 0.620 - 0.706 0.961 - 1.134 1.409 608 392 4 -7.8 0.0749 0.627 - 0.737 0.960 - 1.056 1.436 2236 1442 5 -7.8 0.0727 0.663 - 0.906 0.961 - 1.127 1.491 923 578 6 -7.8 0.0674 0.711 - 1.177 0.961 - 1.083 1.447 2181 1435Ratio of minimum to maximum apparent transmission: 0.845338
  Group   | Mike Hursthouse   |
---|---|
  Operator   | Sam Callear   |
  Sample Owner   |   |
  Local Code   | wp7 e10   |
  Formula   | C9H14O6N2   |
  Crystal Colour   | Colourless   |
  Crystal Habit   | Fragment   |
  Crystal Size   | 0.08 x 0.07 x 0.05 (mm3)  |
  Temperature   | 120(K)  |
  Generator   | 50 (kV)   85 (mA)  |
  Primary Solvent   |   |
  Other Solvents   |   |