EPSRC National Crystallography Service
Data Collection Summary kccd1 (dellboy)

Summary report for Directory: diska/2006cgl0739

Report generated Nov 21, 2006; 15:30:41

Unit cell

5252 reflections with 1.02°<theta<27.48° (resolution between 20.00A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack
a (Angstrom)8.8805 +/- 0.0002
b (Angstrom)14.1276 +/- 0.0004
c (Angstrom)14.1253 +/- 0.0003
alpha (°)91.748 +/- 0.002
beta (°)107.3770 +/- 0.0017
gamma (°)107.3822 +/- 0.0013
Volume (A**3)1600.04 +/- 0.07
Mosaicity (°)0.4560 +/- 0.0010

Data collection


Total number of images collected305
Total exposure time51.9 minutes
Data collection exposure time50.2 minutes
Data collection wall-clock time76.6 minutes

Experimental Conditions

Wavelength0.71073 A


TypeName# imagesTotal
Per frame
per frame
Used in
cell determinationi01f10 10.0° phi1.000°10 seconds45.00 mmNo
data collections01f192192.0° phi1.000°10 seconds30.80 mmYes
data collections02f103103.0° omega1.000°10 seconds30.80 mmYes

Scalepack Scaling

Deleted observations

Rejected 135
Zero sigma or profile test   2
Overload or incomplete profile 508
Sigma cutoff  18
High resolution limit   4

Final Data Set

Scale factor range9.74-10.40
Number of 'full' reflections  6561
Number of 'partial' reflections 10338
Total number of integrated reflections 16266
Total number of unique reflections  6821
Data completeness  92.2%
Resolution range20.00-0.77 A
Theta range1.02°-27.48°
Average Intensity   41.3
Average Sigma(I)    2.5
Overall R-merge (linear)  0.039

Sadabs Results

Parameter refinement on 9971 reflections reduced R(int) from 0.0484 to 0.0294

Before rejection, 16447 reflections total and 6871 unique

After rejection, 16267 reflections total and 6846 unique


  Run 2-theta  R(int)  Incid. factors  Diffr. factors    K     Total I>2sig(I)
    1    8.2  0.0371   0.910 - 1.041   0.935 - 1.154   1.154   10581    7497
    2   -7.6  0.0384   0.893 - 1.033   0.936 - 1.082   1.124    5686    4132
Ratio of minimum to maximum apparent transmission: 0.810143


  Group    Academic  
  Operator   Mike Hursthouse  
  Sample Owner   Cagliari  
  Local Code   CGL167  
  Crystal Colour    Green  
  Crystal Habit    Slab  
  Crystal Size   0.23 x 0.12 x 0.07 (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 V2.10 (Sheldrick, G.M., 2003)'

_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 95mm 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. (2003). SADABS. Version 2.10. 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/