EPSRC National Crystallography Service
Data Collection Summary kccd1 (dellboy)

Summary report for Directory: diska/2008src0992

Report generated Oct 02, 2008; 14:06:52

Unit cell

a (Angstrom)7.2717 +/- 0.0016
b (Angstrom)7.4038 +/- 0.0007
c (Angstrom)18.131 +/- 0.002
alpha (°)86.128 +/- 0.012
beta (°)78.470 +/- 0.015
gamma (°)89.295 +/- 0.016
Volume (A**3)954.3 +/- 0.3

Data collection

Summary

Total number of images collected617
Total exposure time9.0 hours
Data collection exposure time8.9 hours
Data collection wall-clock time10.0 hours

Experimental Conditions

Wavelength0.71073 A
Crystal to detector distance38.00 mm

Scans

TypeName# imagesTotal
Rotation		Per frame
Rotation		Exposure
per frame
data collections01f78117.0° omega1.500°52 seconds
data collections02f75112.5° omega1.500°52 seconds
data collections03f78117.0° omega1.500°52 seconds
data collections04f72108.0° omega1.500°52 seconds
data collections05f39 58.5° omega1.500°52 seconds
data collections06f55 82.5° omega1.500°52 seconds
data collections07f65 97.5° omega1.500°52 seconds
data collections08f46 69.0° omega1.500°52 seconds
data collections09f-a32 48.0° omega1.500°52 seconds
data collections09f-b35 52.5° omega1.500°52 seconds
data collections10f34 51.0° omega1.500°52 seconds
Phi/Chii01f - i08f830 seconds

Sadabs Results

Estimated minimum and maximum transmission: 0.5312 0.7456

Metadata

  Group    Service  
  Operator   Sam Callear  
  Sample Owner   Dr A Fogg  
  Local Code   SEH95  
  Formula   C10H6O15Nd2Mo2  
  Crystal Colour    Light Purple  
  Crystal Habit    Needle  
  Crystal Size   0.14 x 0.02 x 0.01 (mm3) 
  Temperature   120(K) 
  Generator   50 (kV)   85 (mA) 
  Primary Solvent     
  Other Solvents     

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/