EPSRC National Crystallography Service
Data Collection Summary kccd1 (dellboy)

# Summary report for Directory: diska/2007src0531

Report generated Jun 21, 2007; 08:17:25

## Unit cell

40396 reflections with 2.91°<theta<27.48° (resolution between 7.00A and 0.77A) were used for unit cell refinement

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

## Data collection

### Summary

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

### Experimental Conditions

Wavelength | 0.71073 A
Crystal to detector distance | 35.00 mm

### Scans

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

## Scalepack Scaling

### Deleted observations

Rejected | `42`
Zero sigma or profile test | `1`
Overload or incomplete profile | `884`
Sigma cutoff | `110`
High resolution limit | `274`

### Final Data Set

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`

## Sadabs Results

Estimated minimum and maximum transmission: 0.6557 0.7456

## Metadata

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 |

### File Explanations

SampleCode.zip
SampleCode.hkl - data corrected using SADABS
SampleCode_merge_none.hkl - equivalents and friedels kept separate (See "Final Data Set" table in this report)
SampleCode.p4p - skeleton p4p file for use with XPREP
SampleCode.htm - this summary file

### Southampton CIF entry fields

_exptl_absorpt_process_details 'SADABS 2007/2 (Sheldrick, G.M., 2007)'
_diffrn_ambient_temperature 120(2)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type MoK\a
_diffrn_radiation_source 'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator 'graphite'
_diffrn_measurement_device_type 'Bruker-Nonius Roper CCD camera on \k-goniostat'
_diffrn_measurement_method '\f & \w scans'
_diffrn_detector_area_resol_mean '9.091'
_computing_data_collection
'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'

### Software References

Unit Cell Determination using DirAx:
Duisenberg AJM. Indexing in Single-Crystal Diffractometry with an Obstinate List of Reflections. Journal of Applied Crystallography 1992; 25: 92-96.
Duisenberg AJM, Hooft RWW, Schreurs AMM, Kroon J. Accurate cells from area-detector images. Journal of Applied Crystallography 2000; 33: 893-898.
Diffractometer control and strategy calculation using COLLECT:
Hooft RWW. COLLECT data collection software, Nonius B.V., 1998.
Standard Data Reduction using HKL(Denzo & Scalepack):
Otwinowski Z, Minor W. Processing of X-ray diffraction data collected in oscillation mode. Macromolecular Crystallography, Pt A. 1997; 276: 307-326.
Absorption Correction
Sheldrick, G. M. (2007). SADABS. Version 2007/2. Bruker AXS Inc., Madison, Wisconsin, USA.
Non-Standard Data Reduction using EvalCCD:
Duisenberg AJM, Kroon-Batenburg LMJ, Schreurs AMM. An intensity evaluation method: EVAL-14. Journal of Applied Crystallography 2003; 36: 220-229.
For more information visit the service web site at: http://www.soton.ac.uk/~xservice/