| EPSRC National Crystallography Service |
| Data Collection Summary kccd1 (dellboy) |
| Symmetry used in scalepack | p1 |
|---|---|
| a (Angstrom) | 10.9046 +/- 0.0004 |
| b (Angstrom) | 12.9133 +/- 0.0004 |
| c (Angstrom) | 14.9948 +/- 0.0004 |
| alpha (°) | 81.563 +/- 0.002 |
| beta (°) | 69.7795 +/- 0.0017 |
| gamma (°) | 71.0692 +/- 0.0016 |
| Volume (A**3) | 1872.76 +/- 0.11 |
| Mosaicity (°) | 0.768 +/- 0.002 |
| Total number of images collected | 398 |
|---|---|
| Total exposure time | 13.1 hours |
| Data collection exposure time | 13.0 hours |
| Data collection wall-clock time | 14.1 hours |
| Wavelength | 0.71073 A |
|---|---|
| Crystal to detector distance | 35.00 mm |
| Type | Name | # images | Total Rotation | Per frame Rotation | Exposure per frame | Used in scaling |
|---|---|---|---|---|---|---|
| data collection | s01f | 181 | 362.0° phi | 2.000° | 120 seconds | Yes |
| data collection | s02f | 27 | 54.0° omega | 2.000° | 120 seconds | Yes |
| data collection | s03f | 16 | 32.0° omega | 2.000° | 120 seconds | Yes |
| data collection | s04f | 28 | 56.0° omega | 2.000° | 120 seconds | Yes |
| data collection | s05f | 28 | 56.0° omega | 2.000° | 120 seconds | Yes |
| data collection | s06f | 24 | 48.0° omega | 2.000° | 120 seconds | Yes |
| data collection | s07f | 56 | 112.0° omega | 2.000° | 120 seconds | Yes |
| data collection | s08f | 30 | 60.0° omega | 2.000° | 120 seconds | Yes |
| Phi/Chi | i01f - i08f | 8 | 30 seconds |
| Rejected | 42 |
|---|---|
| Zero sigma or profile test | 1 |
| Overload or incomplete profile | 884 |
| Sigma cutoff | 110 |
| High resolution limit | 274 |
| Scale factor | 10.00 |
|---|---|
| Number of 'full' reflections | 21170 |
| Number of 'partial' reflections | 23465 |
| Total number of integrated reflections | 42579 |
| Total number of unique reflections | 8516 |
| Data completeness | 100.0% |
| Resolution range | 7.00-0.77 A |
| Theta range | 2.91°-27.48° |
| Average Intensity | 42.1 |
| Average Sigma(I) | 1.9 |
| Overall R-merge (linear) | 0.077 |
|   Group   | Service   |
|---|---|
|   Operator   | Peter Horton   |
|   Sample Owner   | Dr. A. Kennedy   |
|   Local Code   | CuZnCl2   |
|   Formula   | C27 H33 N4 o3 Cu1 Zn1 Cl1   |
|   Crystal Colour   | Intense Green   |
|   Crystal Habit   | Cut Blade   |
|   Crystal Size   | 0.18 x 0.14 x 0.04 (mm3)  |
|   Temperature   | 120(K)  |
|   Generator   | 50 (kV)   85 (mA)  |
|   Primary Solvent   |   |
|   Other Solvents   |   |