EPSRC National Crystallography Service
Data Collection Summary kccd1 (dellboy)

Summary report for Directory: diska/2008lsh051

Report generated Mar 05, 2009; 17:50:35

Unit cell

a (Angstrom) 5.5060
b (Angstrom) 7.2610
c (Angstrom) 11.4570
alpha (°) 103.709
beta (°) 93.064
gamma (°) 100.528
Volume (A**3)435.3

Data collection


Total number of images collected498
Total exposure time64.3 minutes
Data collection exposure time63.0 minutes
Data collection wall-clock time104.6 minutes

Experimental Conditions

Wavelength0.71073 A
Crystal to detector distance35.00 mm


TypeName# imagesTotal
Per frame
per frame
Used in
data collections01f242363.0° phi1.500°7 secondsYes
data collections02f22 33.0° omega1.500°7 secondsYes
data collections03f36 54.0° omega1.500°7 secondsYes
data collections04f48 72.0° omega1.500°7 secondsYes
data collections05f36 54.0° omega1.500°7 secondsYes
data collections06f49 73.5° omega1.500°7 secondsYes
data collections07f21 31.5° omega1.500°7 secondsYes
data collections08f36 54.0° omega1.500°7 secondsYes
Phi/Chii01f - i08f810 seconds

Scalepack Scaling

Deleted observations

Rejected   6
Overload or incomplete profile 260
Sigma cutoff  22
High resolution limit  13

Final Data Set

Scale factor10.00
Number of 'full' reflections  4625
Number of 'partial' reflections  5129
Total number of integrated reflections  8907
Total number of unique reflections  1984
Data completeness  99.3%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity   92.2
Average Sigma(I)    3.2
Overall R-merge (linear)  0.102

Sadabs Results

Estimated minimum and maximum transmission: 0.6259 0.7455


  Group    Mike Hursthouse  
  Operator   Susanne Huth  
  Sample Owner     
  Local Code   MAA/COMe  
  Formula   C10 H11 N1 O2  
  Crystal Colour    Colourless  
  Crystal Habit    Plate  
  Crystal Size   0.64 x 0.46 x 0.04 (mm3) 
  Temperature   120(K) 
  Generator   50 (kV)   85 (mA) 
  Primary Solvent     
  Other Solvents     

File Explanations

      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'

'COLLECT (Hooft, R.W.W., 1998)'
'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
'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/