EPSRC National Crystallography Service
Data Collection Summary kccd1 (dellboy)

Summary report for Directory: diska/2008src0864

Report generated Jul 23, 2008; 17:09:22

Unit cell

27399 reflections with 2.91°<theta<27.10° (resolution between 7.00A and 0.78A) were used for unit cell refinement

Symmetry used
in scalepack
a (Angstrom)8.9260 +/- 0.0008
b (Angstrom)15.4665 +/- 0.0007
c (Angstrom)17.7890 +/- 0.0015
alpha (°) 90.000
beta (°)99.900 +/- 0.003
gamma (°) 90.000
Volume (A**3)2419.3 +/- 0.3
Mosaicity (°)0.855 +/- 0.003

Data collection


Total number of images collected200
Total exposure time182.6 minutes
Data collection exposure time179.9 minutes
Data collection wall-clock time198.9 minutes

Experimental Conditions

Wavelength0.71073 A
Crystal to detector distance30.00 mm


TypeName# imagesTotal
Per frame
per frame
Used in
data collections01f153306.0° phi2.000°56 secondsYes
data collections02f17 34.0° omega2.000°56 secondsYes
data collections03f22 44.0° omega2.000°56 secondsYes
Phi/Chii01f - i08f820 seconds

Scalepack Scaling

Deleted observations

Rejected  39
Zero sigma or profile test   3
Overload or incomplete profile1046
Sigma cutoff 171
High resolution limit 415

Final Data Set

Scale factor10.00
Number of 'full' reflections 14746
Number of 'partial' reflections 19705
Total number of integrated reflections 32741
Total number of unique reflections  5456
Data completeness  99.8%
Resolution range7.00-0.78 A
Theta range2.91°-27.10°
Average Intensity   11.0
Average Sigma(I)    1.4
Overall R-merge (linear)  0.170

Sadabs Results

Estimated minimum and maximum transmission: 0.6540 0.7455


  Group    Service  
  Operator   Simon Coles  
  Sample Owner   Dr K.V. Hemming  
  Local Code   AP 227  
  Formula   C27H28N4O3S  
  Crystal Colour    Colourless  
  Crystal Habit    Lath  
  Crystal Size   0.34 x 0.12 x 0.05 (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/