Summary report for Directory: diska/2005src1571

Report generated Dec 01, 2005; 08:56:30

Unit cell

4374 reflections with 1.00°<theta<27.48° (resolution between 20.40A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack c2

a (Angstrom) 26.6844 +/- 0.0012

b (Angstrom) 16.3543 +/- 0.0007

c (Angstrom) 8.6880 +/- 0.0002

alpha (°) 90.000

beta (°) 98.882 +/- 0.002

gamma (°) 90.000

Volume (A**3) 3746.0 +/- 0.2
Mosaicity (°) 0.342 +/- 0.002

Symmetry used in scalepack	c2
a (Angstrom)	26.6844 +/- 0.0012
b (Angstrom)	16.3543 +/- 0.0007
c (Angstrom)	8.6880 +/- 0.0002
alpha (°)	90.000
beta (°)	98.882 +/- 0.002
gamma (°)	90.000
Volume (A**3)	3746.0 +/- 0.2
Mosaicity (°)	0.342 +/- 0.002

Data collection

Summary

Total number of images collected	275
Total exposure time	15.7 hours
Data collection exposure time	15.5 hours
Data collection wall-clock time	16.0 hours

Experimental Conditions

Wavelength	0.71073 A

Scans

Type	Name	# images	Total Rotation	Per frame Rotation	Exposure per frame	Detector distance	Used in scaling
cell determination	i01f	10	`10.0`° phi	1.000°	70 seconds	45.00 mm	No
data collection	s01f	171	`342.0`° phi	2.000°	210 seconds	35.00 mm	Yes
data collection	s02f	17	`34.0`° omega	2.000°	210 seconds	35.00 mm	Yes
data collection	s03f	17	`34.0`° omega	2.000°	210 seconds	35.00 mm	Yes
data collection	s04f	60	`120.0`° omega	2.000°	210 seconds	35.00 mm	Yes

Scalepack Scaling

Deleted observations

Rejected	`172`
Zero sigma or profile test	`15`
Overload or incomplete profile	`888`
Sigma cutoff	`38`
High resolution limit	`48`

Final Data Set

Scale factor range	9.06-10.34
Number of 'full' reflections	`22460`
Number of 'partial' reflections	`7466`
Total number of integrated reflections	`29201`
Total number of unique reflections	`4448`
Data completeness	`99.9%`
Resolution range	20.40-0.77 A
Theta range	1.00°-27.48°
Average Intensity	`10.2`
Average Sigma(I)	`1.1`
Overall R-merge (linear)	`0.139`

Sadabs Results

Parameter refinement on 11649 reflections reduced R(int) from 0.0832 to 0.0553

Before rejection, 28649 reflections total and 4471 unique

After rejection, 28011 reflections total and 4465 unique

Runs

  Run 2-theta  R(int)  Incid. factors  Diffr. factors    K     Total I>2sig(I)
    1   11.8  0.1464   0.889 - 1.002   0.910 - 1.163   1.230   18347    8754
    2   -9.5  0.1430   0.644 - 0.716   0.891 - 1.151   1.252    1668     800
    3   -9.5  0.1429   0.879 - 0.990   0.872 - 1.108   1.156    1653     802
    4  -11.2  0.1355   0.869 - 0.994   0.865 - 1.219   1.182    6343    3168

Ratio of minimum to maximum apparent transmission: 0.709143

Metadata

Group Service

Operator Peter Horton

Sample Owner Dr. N. Greeves

Local Code 434/1

Formula C20 H32 O2

Crystal Colour Colourless

Crystal Habit Needle

Crystal Size 0.36 x 0.04 x 0.03 (mm3)

Temperature 120(K)

Generator 50 (kV) 85 (mA)

Primary Solvent

Other Solvents

Group	Service
Operator	Peter Horton
Sample Owner	Dr. N. Greeves
Local Code	434/1
Formula	C20 H32 O2
Crystal Colour	Colourless
Crystal Habit	Needle
Crystal Size	0.36 x 0.04 x 0.03 (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    'graphite'
_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/