Summary report for Directory: diska/2007src0238

Report generated Feb 14, 2007; 14:50:26

Unit cell

11225 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) 7.23190 +/- 0.00010

b (Angstrom) 11.0720 +/- 0.0003

c (Angstrom) 18.1646 +/- 0.0005

alpha (°) 90.000

beta (°) 90.000

gamma (°) 90.000

Volume (A**3) 1454.47 +/- 0.06
Mosaicity (°) 0.4830 +/- 0.0010

Symmetry used in scalepack	p222
a (Angstrom)	7.23190 +/- 0.00010
b (Angstrom)	11.0720 +/- 0.0003
c (Angstrom)	18.1646 +/- 0.0005
alpha (°)	90.000
beta (°)	90.000
gamma (°)	90.000
Volume (A**3)	1454.47 +/- 0.06
Mosaicity (°)	0.4830 +/- 0.0010

Data collection

Summary

Total number of images collected	179
Total exposure time	59.0 minutes
Data collection exposure time	57.6 minutes
Data collection wall-clock time	71.2 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	148	`296.0`° phi	2.000°	20 seconds	Yes
data collection	s02f	23	`46.0`° omega	2.000°	20 seconds	Yes
Phi/Chi	i01f - i08f	8			10 seconds

Scalepack Scaling

Deleted observations

Rejected	`121`
Overload or incomplete profile	`480`
Sigma cutoff	`29`
High resolution limit	`13`

Final Data Set

Scale factor range	9.65-10.68
Number of 'full' reflections	`11985`
Number of 'partial' reflections	`6208`
Total number of integrated reflections	`16753`
Total number of unique reflections	`1937`
Data completeness	`99.4%`
Resolution range	7.00-0.77 A
Theta range	2.91°-27.48°
Average Intensity	`203.4`
Average Sigma(I)	`3.7`
Overall R-merge (linear)	`0.037`

Sadabs Results

Parameter refinement on 15873 reflections reduced R(int) from 0.0652 to 0.0338

Before rejection, 17666 reflections total and 3374 unique

After rejection, 17431 reflections total and 3371 unique

Runs

  Run 2-theta  R(int)  Incid. factors  Diffr. factors    K     Total I>2sig(I)
    1    7.4  0.0347   0.914 - 1.026   0.955 - 1.138   1.414   15196   13936
    2    6.8  0.0349   0.790 - 0.859   0.953 - 1.090   1.416    2235    2094

Ratio of minimum to maximum apparent transmission: 0.837440

Metadata

Group Service

Operator Louise Male

Sample Owner Dr P. G. Taylor

Local Code SB0607

Formula C13 H21 N1 O2 Si1

Crystal Colour Colourless

Crystal Habit Block

Crystal Size 0.4 x 0.4 x 0.34 (mm3)

Temperature 120(K)

Generator 50 (kV) 85 (mA)

Primary Solvent

Other Solvents

Group	Service
Operator	Louise Male
Sample Owner	Dr P. G. Taylor
Local Code	SB0607
Formula	C13 H21 N1 O2 Si1
Crystal Colour	Colourless
Crystal Habit	Block
Crystal Size	0.4 x 0.4 x 0.34 (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/