Summary report for Directory: diska/2008lsh032

Report generated Jul 07, 2008; 13:29:16

Unit cell

7689 reflections with 2.91°<theta<27.48° (resolution between 7.00A and 0.77A) were used for unit cell refinement

Data collection

Summary

Experimental Conditions

Scans

Scalepack Scaling

Deleted observations

Final Data Set

Sadabs Results

Parameter refinement on 9408 reflections reduced R(int) from 0.1263 to 0.0262

Before rejection, 10849 reflections total and 2244 unique

After rejection, 10123 reflections total and 2236 unique

Runs

  Run 2-theta  R(int)  Incid. factors  Diffr. factors    K     Total I>2sig(I)

    1    7.7  0.0248   0.670 - 1.219   0.919 - 1.071   2.111    2766    2454

    2   10.2  0.0270   0.638 - 0.693   0.989 - 1.106   2.233    1171     996

    3   10.2  0.0278   1.022 - 1.241   0.974 - 1.105   2.298    2455    2077

    4   10.2  0.0274   0.830 - 0.903   0.991 - 1.080   2.242    1153     950

    5   10.2  0.0248   0.729 - 1.422   0.952 - 1.101   2.123    2578    2261

Ratio of minimum to maximum apparent transmission: 0.830948

Metadata

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    '10cm confocal mirrors'

_diffrn_measurement_device_type   'Bruker-Nonius APEX II CCD camera on \k-goniostat' 

_diffrn_measurement_method          '\f & \w scans'

_diffrn_detector_area_resol_mean   '4096x4096pixels / 62x62mm'

_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/