EPSRC National Crystallography Service
Data Collection Summary kccd1 (dellboy)

Summary report for Directory: diska/2007src0531

Report generated Jun 21, 2007; 08:17:25

Unit cell

40396 reflections with 2.91°<theta<27.48° (resolution between 7.00A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack		p1
a (Angstrom)10.9046 +/- 0.0004
b (Angstrom)12.9133 +/- 0.0004
c (Angstrom)14.9948 +/- 0.0004
alpha (°)81.563 +/- 0.002
beta (°)69.7795 +/- 0.0017
gamma (°)71.0692 +/- 0.0016
Volume (A**3)1872.76 +/- 0.11
Mosaicity (°)0.768 +/- 0.002

Data collection

Summary

Total number of images collected398
Total exposure time13.1 hours
Data collection exposure time13.0 hours
Data collection wall-clock time14.1 hours

Experimental Conditions

Wavelength0.71073 A
Crystal to detector distance35.00 mm

Scans

TypeName# imagesTotal
Rotation		Per frame
Rotation		Exposure
per frame		Used in
scaling
data collections01f181362.0° phi2.000°120 secondsYes
data collections02f27 54.0° omega2.000°120 secondsYes
data collections03f16 32.0° omega2.000°120 secondsYes
data collections04f28 56.0° omega2.000°120 secondsYes
data collections05f28 56.0° omega2.000°120 secondsYes
data collections06f24 48.0° omega2.000°120 secondsYes
data collections07f56112.0° omega2.000°120 secondsYes
data collections08f30 60.0° omega2.000°120 secondsYes
Phi/Chii01f - i08f830 seconds

Scalepack Scaling

Deleted observations

Rejected  42
Zero sigma or profile test   1
Overload or incomplete profile 884
Sigma cutoff 110
High resolution limit 274

Final Data Set

Scale factor10.00
Number of 'full' reflections 21170
Number of 'partial' reflections 23465
Total number of integrated reflections 42579
Total number of unique reflections  8516
Data completeness 100.0%
Resolution range7.00-0.77 A
Theta range2.91°-27.48°
Average Intensity   42.1
Average Sigma(I)    1.9
Overall R-merge (linear)  0.077

Sadabs Results

Estimated minimum and maximum transmission: 0.6557 0.7456

Metadata

  Group    Service  
  Operator   Peter Horton  
  Sample Owner   Dr. A. Kennedy  
  Local Code   CuZnCl2  
  Formula   C27 H33 N4 o3 Cu1 Zn1 Cl1  
  Crystal Colour    Intense Green  
  Crystal Habit   Cut Blade  
  Crystal Size   0.18 x 0.14 x 0.04 (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    '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'

_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/