Summary report for Directory: home/diska/06skc0019

Report generated Jun 12, 2006; 07:48:46

Unit cell

1606 reflections with 2.91°<theta<27.48° (resolution between 7.00A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack p2

a (Angstrom) 5.6890 +/- 0.0005

b (Angstrom) 8.9635 +/- 0.0004

c (Angstrom) 13.2453 +/- 0.0011

alpha (°) 90.000

beta (°) 97.108 +/- 0.003

gamma (°) 90.000

Volume (A**3) 670.23 +/- 0.09
Mosaicity (°) 0.820 +/- 0.004

Symmetry used in scalepack	p2
a (Angstrom)	5.6890 +/- 0.0005
b (Angstrom)	8.9635 +/- 0.0004
c (Angstrom)	13.2453 +/- 0.0011
alpha (°)	90.000
beta (°)	97.108 +/- 0.003
gamma (°)	90.000
Volume (A**3)	670.23 +/- 0.09
Mosaicity (°)	0.820 +/- 0.004

Data collection

Summary

Total number of images collected	236
Total exposure time	270.9 minutes
Data collection exposure time	266.8 minutes
Data collection wall-clock time	284.3 minutes

Experimental Conditions

Wavelength	0.71073 A
Crystal to detector distance	35.00 mm

Scans

Type	Name	# images	Total Rotation	Per frame Rotation	Exposure per frame	Used in scaling
data collection	s01f	133	`266.0`° phi	2.000°	70 seconds	Yes
data collection	s02f	16	`32.0`° omega	2.000°	70 seconds	Yes
data collection	s03f	27	`54.0`° omega	2.000°	70 seconds	Yes
data collection	s04f	52	`104.0`° omega	2.000°	70 seconds	Yes
Phi/Chi	i01f - i08f	8			30 seconds

Scalepack Scaling

Deleted observations

Rejected	`57`
Zero sigma or profile test	`1`
Overload or incomplete profile	`340`
Sigma cutoff	`7`
High resolution limit	`39`

Final Data Set

Scale factor range	7.26-10.98
Number of 'full' reflections	`4175`
Number of 'partial' reflections	`5114`
Total number of integrated reflections	`8886`
Total number of unique reflections	`1635`
Data completeness	`99.9%`
Resolution range	7.00-0.77 A
Theta range	2.91°-27.48°
Average Intensity	`32.6`
Average Sigma(I)	`1.8`
Overall R-merge (linear)	`0.096`

Sadabs Results

Parameter refinement on 6487 reflections reduced R(int) from 0.0959 to 0.0669

Before rejection, 8701 reflections total and 1647 unique

After rejection, 8560 reflections total and 1647 unique

Runs

  Run 2-theta  R(int)  Incid. factors  Diffr. factors    K     Total I>2sig(I)
    1   11.8  0.0758   0.819 - 1.058   0.914 - 1.157   1.448    5039    4045
    2  -11.2  0.0910   0.768 - 0.920   0.934 - 1.079   1.500     545     392
    3  -11.2  0.0992   0.750 - 0.929   0.928 - 1.128   1.525     996     726
    4   11.2  0.1038   0.664 - 0.978   0.923 - 1.074   1.515    1980    1445

Ratio of minimum to maximum apparent transmission: 0.790002

Metadata

Group Mike Hursthouse

Operator Sam Callear

Sample Owner

Local Code wp6 b8

Formula C14H17O3N1S1

Crystal Colour Colourless

Crystal Habit Plate

Crystal Size 0.07 x 0.05 x 0.01 (mm3)

Temperature 120(K)

Generator 50 (kV) 85 (mA)

Primary Solvent

Other Solvents

Group	Mike Hursthouse
Operator	Sam Callear
Sample Owner
Local Code	wp6 b8
Formula	C14H17O3N1S1
Crystal Colour	Colourless
Crystal Habit	Plate
Crystal Size	0.07 x 0.05 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 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/