EPSRC National Crystallography Service
Data Collection Summary kccd1 (dellboy)

Summary report for Directory: diska/2008src0895r

Report generated Oct 10, 2008; 13:45:43

Unit cell

81173 reflections with 2.91°<theta<27.48° (resolution between 7.00A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack
a (Angstrom)12.1832 +/- 0.0003
b (Angstrom)12.3253 +/- 0.0003
c (Angstrom)16.5184 +/- 0.0003
alpha (°)96.1140 +/- 0.0016
beta (°)106.8673 +/- 0.0017
gamma (°)114.8643 +/- 0.0013
Volume (A**3)2077.77 +/- 0.09
Mosaicity (°)1.209 +/- 0.002

Data collection


Total number of images collected356
Total exposure time83.1 minutes
Data collection exposure time82.4 minutes
Data collection wall-clock time111.5 minutes

Experimental Conditions

Wavelength0.71073 A
Crystal to detector distance30.00 mm


TypeName# imagesTotal
Per frame
per frame
Used in
data collections01f181362.0° phi2.000°14 secondsYes
data collections02f17 34.0° omega2.000°14 secondsYes
data collections03f17 34.0° omega2.000°14 secondsYes
data collections04f55110.0° omega2.000°14 secondsYes
data collections05f23 46.0° omega2.000°14 secondsYes
data collections06f55110.0° omega2.000°14 secondsYes
Phi/Chii01f - i08f85 seconds

Scalepack Scaling

Deleted observations

Rejected  53
Zero sigma or profile test   1
Overload or incomplete profile1662
Sigma cutoff 156
High resolution limit  64

Final Data Set

Scale factor10.00
Number of 'full' reflections 12744
Number of 'partial' reflections 41707
Total number of integrated reflections 51287
Total number of unique reflections  9488
Data completeness  99.9%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity  108.4
Average Sigma(I)    3.1
Overall R-merge (linear)  0.132

Sadabs Results

Estimated minimum and maximum transmission: 0.6394 0.7456


  Group    Service  
  Operator   Simon Coles  
  Sample Owner   Skabara  
  Local Code     
  Formula   C13H10O6S2  
  Crystal Colour    Black  
  Crystal Habit    Block  
  Crystal Size   0.2 x 0.14 x 0.06 (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/