Summary report for Directory: diska/2007src0193

Report generated Feb 14, 2007; 16:14:21

Unit cell

2042 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) 20.9044 +/- 0.0007

b (Angstrom) 14.5009 +/- 0.0005

c (Angstrom) 5.9076 +/- 0.0002

alpha (°) 90.000

beta (°) 102.0170 +/- 0.0016

gamma (°) 90.000

Volume (A**3) 1751.54 +/- 0.10
Mosaicity (°) 0.610 +/- 0.002

Symmetry used in scalepack	c2
a (Angstrom)	20.9044 +/- 0.0007
b (Angstrom)	14.5009 +/- 0.0005
c (Angstrom)	5.9076 +/- 0.0002
alpha (°)	90.000
beta (°)	102.0170 +/- 0.0016
gamma (°)	90.000
Volume (A**3)	1751.54 +/- 0.10
Mosaicity (°)	0.610 +/- 0.002

Data collection

Summary

Total number of images collected	573
Total exposure time	60.1 minutes
Data collection exposure time	59.5 minutes
Data collection wall-clock time	82.9 minutes

Experimental Conditions

Wavelength	0.71073 A
Crystal to detector distance	45.00 mm

Scans

Type	Name	# images	Total Rotation	Per frame Rotation	Exposure per frame	Used in scaling
data collection	s01f	130	`130.0`° omega	1.000°	6 seconds	Yes
data collection	s02f	129	`129.0`° omega	1.000°	6 seconds	Yes
data collection	s03f	84	`84.0`° omega	1.000°	6 seconds	Yes
data collection	s04f	130	`130.0`° omega	1.000°	6 seconds	Yes
data collection	s05f	92	`92.0`° omega	1.000°	6 seconds	Yes
Phi/Chi	i01f - i08f	8			4 seconds

Scalepack Scaling

Deleted observations

Rejected	`416`
Zero sigma or profile test	`3`
Overload or incomplete profile	`490`
Sigma cutoff	`23`

Final Data Set

Scale factor range	7.41-16.29
Number of 'full' reflections	`2591`
Number of 'partial' reflections	`7332`
Total number of integrated reflections	`9328`
Total number of unique reflections	`2098`
Data completeness	`99.1%`
Resolution range	7.00-0.77 A
Theta range	2.91°-27.48°
Average Intensity	`343.8`
Average Sigma(I)	`6.4`
Overall R-merge (linear)	`0.042`

Sadabs Results

Parameter refinement on 9087 reflections reduced R(int) from 0.1331 to 0.0429

Before rejection, 9758 reflections total and 2105 unique

After rejection, 9089 reflections total and 2102 unique

Runs

  Run 2-theta  R(int)  Incid. factors  Diffr. factors    K     Total I>2sig(I)
    1   13.5  0.0368   0.627 - 1.132   0.936 - 1.127   2.402    1926    1814
    2   19.2  0.0437   0.709 - 1.022   0.977 - 1.127   2.371    2139    1952
    3   21.4  0.0566   0.872 - 1.050   0.977 - 1.090   2.413    1377    1243
    4   21.4  0.0426   0.892 - 1.295   0.929 - 1.120   2.372    2157    1943
    5   21.4  0.0499   0.680 - 0.993   0.929 - 1.127   2.385    1490    1356

Ratio of minimum to maximum apparent transmission: 0.824105

Metadata

Group Service

Operator Simon Coles

Sample Owner Davies

Local Code 306-310-3B

Formula C12H8Cl8F16N6O4P6

Crystal Colour Colourless

Crystal Habit Rod

Crystal Size 0.45 x 0.1 x 0.1 (mm3)

Temperature 120(K)

Generator 50 (kV) 85 (mA)

Primary Solvent

Other Solvents

Group	Service
Operator	Simon Coles
Sample Owner	Davies
Local Code	306-310-3B
Formula	C12H8Cl8F16N6O4P6
Crystal Colour	Colourless
Crystal Habit	Rod
Crystal Size	0.45 x 0.1 x 0.1 (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/