Summary report for Directory: home/diska/2005src1222

Report generated Sep 26, 2005; 13:10:09

Unit cell

3337 reflections with 2.91°<theta<27.48° (resolution between 7.00A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack p1

a (Angstrom) 7.6359 +/- 0.0003

b (Angstrom) 9.1905 +/- 0.0004

c (Angstrom) 12.3287 +/- 0.0005

alpha (°) 102.330 +/- 0.002

beta (°) 105.045 +/- 0.003

gamma (°) 108.500 +/- 0.002

Volume (A**3) 749.86 +/- 0.06
Mosaicity (°) 0.673 +/- 0.002

Symmetry used in scalepack	p1
a (Angstrom)	7.6359 +/- 0.0003
b (Angstrom)	9.1905 +/- 0.0004
c (Angstrom)	12.3287 +/- 0.0005
alpha (°)	102.330 +/- 0.002
beta (°)	105.045 +/- 0.003
gamma (°)	108.500 +/- 0.002
Volume (A**3)	749.86 +/- 0.06
Mosaicity (°)	0.673 +/- 0.002

Data collection

Summary

Total number of images collected	300
Total exposure time	149.1 minutes
Data collection exposure time	147.1 minutes
Data collection wall-clock time	202.5 minutes

Experimental Conditions

Wavelength	0.71073 A
Crystal to detector distance	31.00 mm

Scans

Type	Name	# images	Total Rotation	Per frame Rotation	Exposure per frame	Used in scaling
data collection	s01f	181	`362.0`° phi	2.000°	30 seconds	Yes
data collection	s02f	16	`32.0`° omega	2.000°	30 seconds	Yes
data collection	s03f	16	`32.0`° omega	2.000°	30 seconds	Yes
data collection	s04f	55	`110.0`° omega	2.000°	30 seconds	Yes
data collection	s05f	24	`48.0`° omega	2.000°	30 seconds	Yes
Phi/Chi	i01f - i08f	8			15 seconds

Scalepack Scaling

Deleted observations

Rejected	`164`
Overload or incomplete profile	`516`
Sigma cutoff	`4`
Low resolution limit	`22`
High resolution limit	`5`

Final Data Set

Scale factor range	3.68-11.49
Number of 'full' reflections	`8231`
Number of 'partial' reflections	`7383`
Total number of integrated reflections	`15006`
Total number of unique reflections	`3414`
Data completeness	`99.7%`
Resolution range	7.00-0.77 A
Theta range	2.91°-27.48°
Average Intensity	`87.6`
Average Sigma(I)	`2.9`
Overall R-merge (linear)	`0.070`

Sadabs Results

Parameter refinement on 10914 reflections reduced R(int) from 0.1548 to 0.0533

Before rejection, 14685 reflections total and 3416 unique

After rejection, 14429 reflections total and 3416 unique

Runs

  Run 2-theta  R(int)  Incid. factors  Diffr. factors    K     Total I>2sig(I)
    1    8.3  0.0502   0.771 - 1.152   0.948 - 1.136   1.327    9055    7307
    2   -7.8  0.0728   0.719 - 0.879   0.954 - 1.060   1.402     714     524
    3   -7.8  0.0827   0.374 - 0.470   0.963 - 1.103   1.463     728     491
    4   -7.8  0.0702   0.611 - 1.211   0.952 - 1.128   1.520    2790    2065
    5   -7.8  0.0612   0.774 - 0.986   0.952 - 1.109   1.354    1142     864

Ratio of minimum to maximum apparent transmission: 0.834545

Metadata

Group Service

Operator Peter Horton

Sample Owner Dr. A. Dervisi

Local Code MIA69

Formula C28 H38 N4 O8 S2

Crystal Colour Colourless

Crystal Habit Cut Plate

Crystal Size 0.18 x 0.12 x 0.04 (mm3)

Temperature 120(K)

Generator 50 (kV) 85 (mA)

Primary Solvent

Other Solvents

Group	Service
Operator	Peter Horton
Sample Owner	Dr. A. Dervisi
Local Code	MIA69
Formula	C28 H38 N4 O8 S2
Crystal Colour	Colourless
Crystal Habit	Cut Plate
Crystal Size	0.18 x 0.12 x 0.04 (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/