Summary report for Directory: home/diska/2005slh1124

Report generated Sep 12, 2005; 09:38:33

Unit cell

1429 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) 8.3385 +/- 0.0002

b (Angstrom) 11.3356 +/- 0.0002

c (Angstrom) 11.3719 +/- 0.0003

alpha (°) 90.000

beta (°) 90.000

gamma (°) 90.000

Volume (A**3) 1074.89 +/- 0.04
Mosaicity (°) 0.498 +/- 0.002

Symmetry used in scalepack	p222
a (Angstrom)	8.3385 +/- 0.0002
b (Angstrom)	11.3356 +/- 0.0002
c (Angstrom)	11.3719 +/- 0.0003
alpha (°)	90.000
beta (°)	90.000
gamma (°)	90.000
Volume (A**3)	1074.89 +/- 0.04
Mosaicity (°)	0.498 +/- 0.002

Data collection

Summary

Total number of images collected	185
Total exposure time	61.0 minutes
Data collection exposure time	59.6 minutes
Data collection wall-clock time	74.5 minutes

Experimental Conditions

Wavelength	0.71073 A
Crystal to detector distance	30.80 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°	20 seconds	Yes
data collection	s02f	32	`64.0`° omega	2.000°	20 seconds	Yes
data collection	s03f	52	`104.0`° omega	2.000°	20 seconds	Yes
Phi/Chi	i01f - i08f	8			10 seconds

Scalepack Scaling

Deleted observations

Rejected	`62`
Overload or incomplete profile	`622`
Sigma cutoff	`6`

Final Data Set

Scale factor range	7.01-11.51
Number of 'full' reflections	`8749`
Number of 'partial' reflections	`4979`
Total number of integrated reflections	`13151`
Total number of unique reflections	`1442`
Data completeness	`99.3%`
Resolution range	7.00-0.77 A
Theta range	2.91°-27.48°
Average Intensity	`629.7`
Average Sigma(I)	`9.8`
Overall R-merge (linear)	`0.034`

Sadabs Results

Parameter refinement on 11445 reflections reduced R(int) from 0.1008 to 0.0312

Before rejection, 12907 reflections total and 1450 unique

After rejection, 12762 reflections total and 1448 unique

Runs

  Run 2-theta  R(int)  Incid. factors  Diffr. factors    K     Total I>2sig(I)
    1    8.2  0.0309   1.203 - 1.318   0.907 - 1.140   1.470    6653    5988
    2   -7.6  0.0378   0.693 - 0.972   0.949 - 1.140   1.417    2290    2006
    3   -7.2  0.0281   0.643 - 0.802   0.916 - 1.148   1.367    3819    3429

Ratio of minimum to maximum apparent transmission: 0.789764

Metadata

Group Personal

Operator Mike Hursthouse

Sample Owner SLH/CAG

Local Code CAG157

Formula C26H28N2O4P2S4Co1

Crystal Colour dichroic

Crystal Habit Prism

Crystal Size 0.2 x 0.08 x 0.06 (mm3)

Temperature 120(K)

Generator 50 (kV) 85 (mA)

Primary Solvent

Other Solvents

Group	Personal
Operator	Mike Hursthouse
Sample Owner	SLH/CAG
Local Code	CAG157
Formula	C26H28N2O4P2S4Co1
Crystal Colour	dichroic
Crystal Habit	Prism
Crystal Size	0.2 x 0.08 x 0.06 (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/