Summary report for Directory: diska/2008lsh175

Report generated Nov 23, 2010; 13:58:36

Unit cell

5933 reflections with 2.91°<theta<27.48° (resolution between 7.00A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack c2

a (Angstrom) 4.4884 +/- 0.0005

b (Angstrom) 22.168 +/- 0.003

c (Angstrom) 9.5284 +/- 0.0013

alpha (°) 90.000

beta (°) 90.048 +/- 0.007

gamma (°) 90.000

Volume (A**3) 948.1 +/- 0.2
Mosaicity (°) 1.499 +/- 0.007

Symmetry used in scalepack	c2
a (Angstrom)	4.4884 +/- 0.0005
b (Angstrom)	22.168 +/- 0.003
c (Angstrom)	9.5284 +/- 0.0013
alpha (°)	90.000
beta (°)	90.048 +/- 0.007
gamma (°)	90.000
Volume (A**3)	948.1 +/- 0.2
Mosaicity (°)	1.499 +/- 0.007

Data collection

Summary

Total number of images collected	139
Total exposure time	121.5 minutes
Data collection exposure time	118.8 minutes
Data collection wall-clock time	127.4 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	2	`4.0`° phi	2.000°	60 seconds	No
data collection	t01f	80	`160.0`° phi	2.000°	54 seconds	Yes
data collection	t02f	49	`98.0`° omega	2.000°	54 seconds	Yes
Phi/Chi	i01f - i08f	8			20 seconds

Scalepack Scaling

Deleted observations

Rejected	`2`
Zero sigma or profile test	`1`
Overload or incomplete profile	`136`
Sigma cutoff	`60`
High resolution limit	`8`

Final Data Set

Scale factor	10.00
Number of 'full' reflections	`435`
Number of 'partial' reflections	`3025`
Total number of integrated reflections	`2715`
Total number of unique reflections	`1084`
Data completeness	`97.5%`
Resolution range	7.00-0.77 A
Theta range	2.91°-27.48°
Average Intensity	`252.1`
Average Sigma(I)	`7.8`
Overall R-merge (linear)	`0.221`

Sadabs Results

Estimated minimum and maximum transmission: 0.4752 0.7456

Metadata

Group Mike Hursthouse

Operator Susanne Huth

Sample Owner

Local Code PAA/OCF3

Formula C9 H8 F7 N1 O2

Crystal Colour Colourless

Crystal Habit Needle

Crystal Size 0.48 x 0.04 x 0.04 (mm3)

Temperature 120(K)

Generator 50 (kV) 85 (mA)

Primary Solvent

Other Solvents

Group	Mike Hursthouse
Operator	Susanne Huth
Sample Owner
Local Code	PAA/OCF3
Formula	C9 H8 F7 N1 O2
Crystal Colour	Colourless
Crystal Habit	Needle
Crystal Size	0.48 x 0.04 x 0.04 (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/