Summary report for Directory: home/diska/04skc0007

Report generated Aug 28, 2004; 09:58:07

Unit cell

a (Angstrom)	7.3760 +/- 0.0015
b (Angstrom)	7.624 +/- 0.002
c (Angstrom)	10.211 +/- 0.003
alpha (°)	88.86 +/- 0.03
beta (°)	71.015 +/- 0.015
gamma (°)	82.34 +/- 0.02
Volume (A**3)	538.0 +/- 0.2

Data collection

Summary

Total number of images collected	302
Total exposure time	16.5 hours
Data collection exposure time	16.4 hours
Data collection wall-clock time	16.8 hours

Experimental Conditions

Wavelength	0.71073 A
Crystal to detector distance	32.00 mm

Scans

Type	Name	# images	Total Rotation	Per frame Rotation	Exposure per frame
data collection	s01f	179	`358.0`° phi	2.000°	200 seconds
data collection	s02f	23	`46.0`° omega	2.000°	200 seconds
data collection	s03f	18	`36.0`° omega	2.000°	200 seconds
data collection	s04f	18	`36.0`° omega	2.000°	200 seconds
data collection	s05f	56	`112.0`° omega	2.000°	200 seconds
Phi/Chi	i01f - i08f	8			80 seconds

Sadabs Results

Parameter refinement on 4525 reflections reduced R(int) from 0.2073 to 0.0892

Before rejection, 9793 reflections total and 2056 unique

After rejection, 9408 reflections total and 2055 unique

Runs

  Run 2-theta  R(int)  Incid. factors  Diffr. factors    K     Total I>2sig(I)
    1    5.8  0.1336   0.835 - 1.561   0.840 - 1.790   1.289    5925    3132
    2   -5.3  0.0612   0.307 - 0.372   0.815 - 1.159   0.895     622     561
    3   -5.3  0.1872   0.339 - 0.379   0.916 - 1.345   1.306     543     259
    4   -5.3  0.1826   0.791 - 1.051   0.954 - 1.373   1.354     512     200
    5   -5.3  0.1930   0.606 - 1.121   0.816 - 1.395   1.400    1806     795

Ratio of minimum to maximum apparent transmission: 0.455325

Metadata

Group Mike Hursthouse

Operator Sam Callear

Sample Owner

Local Code TLT374D E7

Formula C8H12O6N2

Crystal Colour Colourless

Crystal Habit Block

Crystal Size 0.12 x 0.1 x 0.06 (mm3)

Temperature 120(K)

Generator 50 (kV) 85 (mA)

Primary Solvent

Other Solvents

Group	Mike Hursthouse
Operator	Sam Callear
Sample Owner
Local Code	TLT374D E7
Formula	C8H12O6N2
Crystal Colour	Colourless
Crystal Habit	Block
Crystal Size	0.12 x 0.1 x 0.06 (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 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    '10cm confocal mirrors'
_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

_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. (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/