Summary report for Directory: diska/2007jmw0002

Report generated Feb 27, 2007; 14:24:09

Unit cell

1605 reflections with 2.91°<theta<27.48° (resolution between 7.00A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack p2

a (Angstrom) 10.0114 +/- 0.0009

b (Angstrom) 4.3352 +/- 0.0003

c (Angstrom) 16.6163 +/- 0.0014

alpha (°) 90.000

beta (°) 106.2907 +/- 0.0018

gamma (°) 90.000

Volume (A**3) 692.22 +/- 0.10
Mosaicity (°) 0.456 +/- 0.002

Symmetry used in scalepack	p2
a (Angstrom)	10.0114 +/- 0.0009
b (Angstrom)	4.3352 +/- 0.0003
c (Angstrom)	16.6163 +/- 0.0014
alpha (°)	90.000
beta (°)	106.2907 +/- 0.0018
gamma (°)	90.000
Volume (A**3)	692.22 +/- 0.10
Mosaicity (°)	0.456 +/- 0.002

Data collection

Summary

Total number of images collected	595
Total exposure time	53.4 minutes
Data collection exposure time	52.0 minutes
Data collection wall-clock time	76.6 minutes

Experimental Conditions

Wavelength	0.71073 A
Crystal to detector distance	60.20 mm

Scans

Type	Name	# images	Total Rotation	Per frame Rotation	Exposure per frame	Used in scaling
data collection	s01f	234	`234.0`° phi	1.000°	5 seconds	Yes
data collection	s02f	85	`85.0`° omega	1.000°	5 seconds	Yes
data collection	s03f	160	`160.0`° omega	1.000°	5 seconds	Yes
data collection	s04f	108	`108.0`° omega	1.000°	5 seconds	Yes
Phi/Chi	i01f - i08f	8			10 seconds

Scalepack Scaling

Deleted observations

Rejected	`225`
Overload or incomplete profile	`170`
Sigma cutoff	`11`
High resolution limit	`38`

Final Data Set

Scale factor range	8.32-14.70
Number of 'full' reflections	`2850`
Number of 'partial' reflections	`3288`
Total number of integrated reflections	`5741`
Total number of unique reflections	`1741`
Data completeness	`97.9%`
Resolution range	7.00-0.77 A
Theta range	2.91°-27.48°
Average Intensity	`47.4`
Average Sigma(I)	`1.6`
Overall R-merge (linear)	`0.070`

Sadabs Results

Parameter refinement on 4657 reflections reduced R(int) from 0.1709 to 0.0558

Before rejection, 6169 reflections total and 1774 unique

After rejection, 5633 reflections total and 1768 unique

Runs

  Run 2-theta  R(int)  Incid. factors  Diffr. factors    K     Total I>2sig(I)
    1  -22.7  0.0588   0.575 - 1.148   0.952 - 1.168   2.058    1990    1509
    2   28.5  0.0609   0.372 - 0.552   0.952 - 1.179   1.970     877     681
    3   28.5  0.0514   0.866 - 1.098   0.951 - 1.090   1.896    1669    1296
    4   28.5  0.0578   1.031 - 2.118   0.940 - 1.060   1.965    1097     827

Ratio of minimum to maximum apparent transmission: 0.796896

Metadata

Group Academic

Operator Mike Hursthouse

Sample Owner JMW

Local Code CC4780422

Formula C7H8O3S1

Crystal Colour Colourless

Crystal Habit Lath

Crystal Size 0.25 x 0.06 x 0.01 (mm3)

Temperature 120(K)

Generator 50 (kV) 85 (mA)

Primary Solvent

Other Solvents

Group	Academic
Operator	Mike Hursthouse
Sample Owner	JMW
Local Code	CC4780422
Formula	C7H8O3S1
Crystal Colour	Colourless
Crystal Habit	Lath
Crystal Size	0.25 x 0.06 x 0.01 (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/