Summary report for Directory: home/diska/2006sjc0030

Report generated Jun 15, 2006; 13:10:54

Unit cell

923 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) 3.8271 +/- 0.0002

b (Angstrom) 18.8976 +/- 0.0012

c (Angstrom) 10.8855 +/- 0.0006

alpha (°) 90.000

beta (°) 95.649 +/- 0.004

gamma (°) 90.000

Volume (A**3) 783.45 +/- 0.08
Mosaicity (°) 1.083 +/- 0.004

Symmetry used in scalepack	c2
a (Angstrom)	3.8271 +/- 0.0002
b (Angstrom)	18.8976 +/- 0.0012
c (Angstrom)	10.8855 +/- 0.0006
alpha (°)	90.000
beta (°)	95.649 +/- 0.004
gamma (°)	90.000
Volume (A**3)	783.45 +/- 0.08
Mosaicity (°)	1.083 +/- 0.004

Data collection

Summary

Total number of images collected	226
Total exposure time	66.9 minutes
Data collection exposure time	66.2 minutes
Data collection wall-clock time	83.5 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	93	`186.0`° phi	2.000°	18 seconds	Yes
data collection	s02f	25	`50.0`° omega	2.000°	18 seconds	Yes
data collection	s03f	47	`94.0`° omega	2.000°	18 seconds	Yes
data collection	s04f	53	`106.0`° omega	2.000°	18 seconds	Yes
Phi/Chi	i01f - i08f	8			5 seconds

Scalepack Scaling

Deleted observations

Rejected	`25`
Overload or incomplete profile	`304`
Sigma cutoff	`6`
High resolution limit	`11`

Final Data Set

Scale factor range	5.38-18.68
Number of 'full' reflections	`1921`
Number of 'partial' reflections	`4537`
Total number of integrated reflections	`6085`
Total number of unique reflections	`927`
Data completeness	`99.8%`
Resolution range	7.00-0.77 A
Theta range	2.91°-27.48°
Average Intensity	`364.1`
Average Sigma(I)	`6.8`
Overall R-merge (linear)	`0.041`

Sadabs Results

Parameter refinement on 5113 reflections reduced R(int) from 0.2040 to 0.0353

Before rejection, 5968 reflections total and 931 unique

After rejection, 5870 reflections total and 929 unique

Runs

  Run 2-theta  R(int)  Incid. factors  Diffr. factors    K     Total I>2sig(I)
    1    7.4  0.0402   0.635 - 1.290   0.960 - 1.228   1.527    2537    2164
    2   -6.8  0.0473   0.761 - 0.894   0.966 - 1.108   1.564     640     511
    3   -6.8  0.0313   1.123 - 1.748   0.925 - 1.079   1.369    1280    1150
    4   -6.8  0.0300   0.589 - 0.696   0.960 - 1.227   1.407    1413    1273

Ratio of minimum to maximum apparent transmission: 0.753451

Metadata

Group Personal

Operator Simon Coles

Sample Owner Azam

Local Code P-3

Formula C24H15Cl2N5S

Crystal Colour Colourless

Crystal Habit Block

Crystal Size 0.12 x 0.05 x 0.02 (mm3)

Temperature 120(K)

Generator 50 (kV) 85 (mA)

Primary Solvent

Other Solvents

Group	Personal
Operator	Simon Coles
Sample Owner	Azam
Local Code	P-3
Formula	C24H15Cl2N5S
Crystal Colour	Colourless
Crystal Habit	Block
Crystal Size	0.12 x 0.05 x 0.02 (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    '10cm confocal mirrors'
_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/