Summary report for Directory: home/diska/2007may0014

Report generated Jul 09, 2007; 17:37:44

Unit cell

8807 reflections with 2.91°<theta<27.48° (resolution between 7.00A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack p222

a (Angstrom) 5.4226 +/- 0.0002

b (Angstrom) 14.2845 +/- 0.0008

c (Angstrom) 22.7593 +/- 0.0014

alpha (°) 90.000

beta (°) 90.000

gamma (°) 90.000

Volume (A**3) 1762.92 +/- 0.16
Mosaicity (°) 0.566 +/- 0.003

Symmetry used in scalepack	p222
a (Angstrom)	5.4226 +/- 0.0002
b (Angstrom)	14.2845 +/- 0.0008
c (Angstrom)	22.7593 +/- 0.0014
alpha (°)	90.000
beta (°)	90.000
gamma (°)	90.000
Volume (A**3)	1762.92 +/- 0.16
Mosaicity (°)	0.566 +/- 0.003

Data collection

Summary

Total number of images collected	170
Total exposure time	191.9 minutes
Data collection exposure time	189.9 minutes
Data collection wall-clock time	207.7 minutes

Experimental Conditions

Wavelength	0.71073 A
Crystal to detector distance	33.00 mm

Scans

Type	Name	# images	Total Rotation	Per frame Rotation	Exposure per frame	Used in scaling
data collection	s01f	83	`166.0`° phi	2.000°	70 seconds	Yes
data collection	s02f	26	`52.0`° omega	2.000°	70 seconds	Yes
data collection	s03f	53	`106.0`° omega	2.000°	70 seconds	Yes
Phi/Chi	i01f - i08f	8			15 seconds

Scalepack Scaling

Deleted observations

Rejected	`3`
Overload or incomplete profile	`666`
Sigma cutoff	`622`
High resolution limit	`11`

Final Data Set

Scale factor	10.00
Number of 'full' reflections	`9917`
Number of 'partial' reflections	`6512`
Total number of integrated reflections	`14586`
Total number of unique reflections	`2357`
Data completeness	`99.2%`
Resolution range	7.00-0.77 A
Theta range	2.91°-27.48°
Average Intensity	`21.2`
Average Sigma(I)	`1.7`
Overall R-merge (linear)	`0.252`

Sadabs Results

Parameter refinement on 7453 reflections reduced R(int) from 0.1155 to 0.0764

Before rejection, 15389 reflections total and 2369 unique

After rejection, 13049 reflections total and 2355 unique

Runs

  Run 2-theta  R(int)  Incid. factors  Diffr. factors    K     Total I>2sig(I)
    1   13.5  0.1514   0.829 - 0.987   0.946 - 1.397   2.107    6706    2807
    2   12.9  0.1759   0.420 - 0.540   0.952 - 1.150   2.172    1953     754
    3    2.9  0.1078   0.941 - 1.171   0.918 - 1.208   1.958    4390    2168

Ratio of minimum to maximum apparent transmission: 0.657152

Metadata

Group Mike Hursthouse

Operator Susanne Huth

Sample Owner

Local Code CC 54809

Formula C10 H9 N1 O1 S1

Crystal Colour Colourless

Crystal Habit Needle

Crystal Size 0.22 x 0.02 x 0.01 (mm3)

Temperature 120(K)

Generator 50 (kV) 85 (mA)

Primary Solvent

Other Solvents

Group	Mike Hursthouse
Operator	Susanne Huth
Sample Owner
Local Code	CC 54809
Formula	C10 H9 N1 O1 S1
Crystal Colour	Colourless
Crystal Habit	Needle
Crystal Size	0.22 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/