Summary report for Directory: diska/2008lsh008

Report generated Jun 21, 2008; 11:56:59

Unit cell

16689 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)	7.4186 +/- 0.0006
b (Angstrom)	9.4902 +/- 0.0007
c (Angstrom)	11.6779 +/- 0.0009
alpha (°)	90.000
beta (°)	106.515 +/- 0.005
gamma (°)	90.000
Volume (A3)**	788.25 +/- 0.11
Mosaicity (°)	1.467 +/- 0.005

Data collection

Summary

Total number of images collected	177
Total exposure time	172.3 minutes
Data collection exposure time	169.6 minutes
Data collection wall-clock time	193.9 minutes

Experimental Conditions

Wavelength	0.71073 A
Crystal to detector distance	30.00 mm

Scans

Type	Name	# images	Total Rotation	Per frame Rotation	Exposure per frame	Used in scaling
data collection	s01f	120	240.0° phi	2.000°	60 seconds	Yes
data collection	s02f	49	98.0° omega	2.000°	60 seconds	Yes
Phi/Chi	i01f - i08f	8			20 seconds

Scalepack Scaling

Deleted observations

Rejected	14
Zero sigma or profile test	4
Overload or incomplete profile	230
Sigma cutoff	36
High resolution limit	32

Final Data Set

Scale factor	10.00
Number of 'full' reflections	1229
Number of 'partial' reflections	8670
Total number of integrated reflections	9284
Total number of unique reflections	1920
Data completeness	99.8%
Resolution range	7.00-0.77 A
Theta range	2.91°-27.48°
Average Intensity	88.3
Average Sigma(I)	3.2
Overall R-merge (linear)	0.061

Sadabs Results

Estimated minimum and maximum transmission: 0.6253 0.7456

Metadata

Group	Mike Hursthouse
Operator	Susanne Huth
Sample Owner
Local Code	PAA/CH3
Formula	C9 H11 N1 O1
Crystal Colour	Colourless
Crystal Habit	Cut Plate
Crystal Size	0.26 x 0.2 x 0.06 (mm3)
Temperature	120(K)
Generator	50 (kV) 85 (mA)
Primary Solvent	Ethanol
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/