Summary report for Directory: diska/2008src0227

Report generated Feb 27, 2008; 07:28:25

Unit cell

31436 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) 6.9724 +/- 0.0004

b (Angstrom) 15.8514 +/- 0.0014

c (Angstrom) 15.8475 +/- 0.0014

alpha (°) 90.000

beta (°) 98.498 +/- 0.006

gamma (°) 90.000

Volume (A**3) 1732.3 +/- 0.2
Mosaicity (°) 1.343 +/- 0.004

Symmetry used in scalepack	p2
a (Angstrom)	6.9724 +/- 0.0004
b (Angstrom)	15.8514 +/- 0.0014
c (Angstrom)	15.8475 +/- 0.0014
alpha (°)	90.000
beta (°)	98.498 +/- 0.006
gamma (°)	90.000
Volume (A**3)	1732.3 +/- 0.2
Mosaicity (°)	1.343 +/- 0.004

Data collection

Summary

Total number of images collected	189
Total exposure time	10.6 hours
Data collection exposure time	10.6 hours
Data collection wall-clock time	10.8 hours

Experimental Conditions

Wavelength	0.71073 A
Crystal to detector distance	31.00 mm

Scans

Type	Name	# images	Total Rotation	Per frame Rotation	Exposure per frame	Used in scaling
data collection	s01f	148	`296.0`° phi	2.000°	210 seconds	Yes
data collection	s02f	17	`34.0`° omega	2.000°	210 seconds	Yes
data collection	s03f	16	`32.0`° omega	2.000°	210 seconds	Yes
Phi/Chi	i01f - i08f	8			25 seconds

Scalepack Scaling

Deleted observations

Rejected	`30`
Overload or incomplete profile	`854`
Sigma cutoff	`81`
High resolution limit	`18`

Final Data Set

Scale factor	10.00
Number of 'full' reflections	`4006`
Number of 'partial' reflections	`18171`
Total number of integrated reflections	`19499`
Total number of unique reflections	`4003`
Data completeness	`97.4%`
Resolution range	7.00-0.77 A
Theta range	2.91°-27.48°
Average Intensity	`45.0`
Average Sigma(I)	`3.1`
Overall R-merge (linear)	`0.135`

Sadabs Results

Estimated minimum and maximum transmission: 0.5288 0.7456

Metadata

Group Service

Operator Simon Coles

Sample Owner Prof PJ Skabara

Local Code IAFused

Formula C22H12S3

Crystal Colour Yellow

Crystal Habit Needle

Crystal Size 0.45 x 0.02 x 0.01 (mm3)

Temperature 120(K)

Generator 50 (kV) 85 (mA)

Primary Solvent

Other Solvents

Group	Service
Operator	Simon Coles
Sample Owner	Prof PJ Skabara
Local Code	IAFused
Formula	C22H12S3
Crystal Colour	Yellow
Crystal Habit	Needle
Crystal Size	0.45 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    '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/