| EPSRC National Crystallography Service |
| Data Collection Summary kccd1 (dellboy) |
| Symmetry used in scalepack | p1 |
|---|---|
| a (Angstrom) | 13.6369 +/- 0.0005 |
| b (Angstrom) | 15.0099 +/- 0.0005 |
| c (Angstrom) | 15.0440 +/- 0.0006 |
| alpha (°) | 89.686 +/- 0.002 |
| beta (°) | 63.7940 +/- 0.0017 |
| gamma (°) | 63.429 +/- 0.002 |
| Volume (A**3) | 2399.19 +/- 0.17 |
| Mosaicity (°) | 1.244 +/- 0.002 |
| Total number of images collected | 342 |
|---|---|
| Total exposure time | 158.5 minutes |
| Data collection exposure time | 157.1 minutes |
| Data collection wall-clock time | 184.3 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 | 181 | 362.0° phi | 2.000° | 28 seconds | Yes |
| data collection | s02f | 17 | 34.0° omega | 2.000° | 28 seconds | Yes |
| data collection | s03f | 56 | 112.0° omega | 2.000° | 28 seconds | Yes |
| data collection | s04f | 56 | 112.0° omega | 2.000° | 28 seconds | Yes |
| data collection | s05f | 24 | 48.0° omega | 2.000° | 28 seconds | Yes |
| Phi/Chi | i01f - i08f | 8 | 10 seconds |
| Rejected | 316 |
|---|---|
| Zero sigma or profile test | 7 |
| Overload or incomplete profile | 1962 |
| Sigma cutoff | 265 |
| High resolution limit | 51 |
| Scale factor range | 9.67-12.34 |
|---|---|
| Number of 'full' reflections | 12921 |
| Number of 'partial' reflections | 45046 |
| Total number of integrated reflections | 54854 |
| Total number of unique reflections | 11059 |
| Data completeness | 99.7% |
| Resolution range | 7.00-0.77 A |
| Theta range | 2.91°-27.48° |
| Average Intensity | 30.6 |
| Average Sigma(I) | 1.8 |
| Overall R-merge (linear) | 0.081 |
Before rejection, 54269 reflections total and 11084 unique
After rejection, 53583 reflections total and 11082 unique
Run 2-theta R(int) Incid. factors Diffr. factors K Total I>2sig(I)
1 8.3 0.0805 0.844 - 1.149 0.932 - 1.223 1.286 29378 17989
2 -7.8 0.0808 0.625 - 0.654 0.960 - 1.244 1.241 2435 1464
3 -7.8 0.0836 0.933 - 1.062 0.927 - 1.240 1.270 9098 5542
4 -7.8 0.0824 0.726 - 0.824 0.945 - 1.204 1.280 9062 5532
5 -7.8 0.0816 0.595 - 0.642 0.927 - 1.193 1.323 3610 2207
Ratio of minimum to maximum apparent transmission: 0.745128
|   Group   | Service   |
|---|---|
|   Operator   | Peter Horton   |
|   Sample Owner   | Dr. A. Kennedy   |
|   Local Code   | NiFeH6AE1   |
|   Formula   | C54 H66 N8 S3 Ni2 Fe1   |
|   Crystal Colour   | Light Violet   |
|   Crystal Habit   | Rhombus   |
|   Crystal Size   | 0.3 x 0.24 x 0.2 (mm3)  |
|   Temperature   | 120(K)  |
|   Generator   | 50 (kV)   85 (mA)  |
|   Primary Solvent   |   |
|   Other Solvents   |   |