Summary report for Directory: home/diska/2008src0131

Report generated Feb 26, 2008; 18:20:43

Unit cell

11819 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) 7.9919 +/- 0.0004

b (Angstrom) 9.1538 +/- 0.0005

c (Angstrom) 17.7888 +/- 0.0007

alpha (°) 90.000

beta (°) 98.160 +/- 0.003

gamma (°) 90.000

Volume (A**3) 1288.19 +/- 0.11
Mosaicity (°) 0.643 +/- 0.003

Symmetry used in scalepack	p2
a (Angstrom)	7.9919 +/- 0.0004
b (Angstrom)	9.1538 +/- 0.0005
c (Angstrom)	17.7888 +/- 0.0007
alpha (°)	90.000
beta (°)	98.160 +/- 0.003
gamma (°)	90.000
Volume (A**3)	1288.19 +/- 0.11
Mosaicity (°)	0.643 +/- 0.003

Data collection

Summary

Total number of images collected	182
Total exposure time	118.3 minutes
Data collection exposure time	116.9 minutes
Data collection wall-clock time	124.3 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	51	`102.0`° omega	2.000°	40 seconds	Yes
data collection	s02f	51	`102.0`° omega	2.000°	40 seconds	Yes
data collection	s03f	48	`96.0`° omega	2.000°	40 seconds	Yes
data collection	s04f	24	`48.0`° omega	2.000°	40 seconds	Yes
Phi/Chi	i01f - i08f	8			10 seconds

Scalepack Scaling

Deleted observations

Rejected	`3`
Zero sigma or profile test	`2`
Overload or incomplete profile	`494`
Sigma cutoff	`254`
High resolution limit	`10`

Final Data Set

Scale factor	10.00
Number of 'full' reflections	`8195`
Number of 'partial' reflections	`7026`
Total number of integrated reflections	`14130`
Total number of unique reflections	`3120`
Data completeness	`99.6%`
Resolution range	7.00-0.77 A
Theta range	2.91°-27.48°
Average Intensity	`35.3`
Average Sigma(I)	`1.5`
Overall R-merge (linear)	`0.226`

Sadabs Results

Parameter refinement on 9492 reflections reduced R(int) from 0.1682 to 0.0776

Before rejection, 13983 reflections total and 3135 unique

After rejection, 11993 reflections total and 3113 unique

Runs

  Run 2-theta  R(int)  Incid. factors  Diffr. factors    K     Total I>2sig(I)
    1    5.2  0.1083   0.928 - 1.627   0.975 - 1.331   2.132    3562    2177
    2   10.3  0.0821   0.851 - 1.383   0.982 - 1.222   1.997    3539    2405
    3   10.2  0.0783   0.604 - 0.855   0.985 - 1.262   1.909    3345    2391
    4   10.2  0.0878   0.359 - 0.428   0.982 - 1.152   2.020    1547    1033

Ratio of minimum to maximum apparent transmission: 0.732052

Metadata

Group Service

Operator Simon Coles

Sample Owner Skabara

Local Code FV3ThBTX

Formula C28H32N2S4

Crystal Colour Yellow

Crystal Habit Blade

Crystal Size 0.25 x 0.04 x 0.01 (mm3)

Temperature 120(K)

Generator 50 (kV) 85 (mA)

Primary Solvent

Other Solvents

Group	Service
Operator	Simon Coles
Sample Owner	Skabara
Local Code	FV3ThBTX
Formula	C28H32N2S4
Crystal Colour	Yellow
Crystal Habit	Blade
Crystal Size	0.25 x 0.04 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 2007/2 (Sheldrick, G.M., 2007)'

_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 APEX II CCD camera on \k-goniostat'
_diffrn_measurement_method          '\f & \w scans'
_diffrn_detector_area_resol_mean   '4096x4096pixels / 62x62mm'

_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. (2007). SADABS. Version 2007/2. 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/