Summary report for Directory: diska/2007src0196

Report generated Feb 09, 2007; 17:32:07

Unit cell

4661 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) 9.2979 +/- 0.0005

b (Angstrom) 18.4632 +/- 0.0008

c (Angstrom) 18.9798 +/- 0.0009

alpha (°) 90.000

beta (°) 99.325 +/- 0.003

gamma (°) 90.000

Volume (A**3) 3215.2 +/- 0.3
Mosaicity (°) 1.695 +/- 0.003

Symmetry used in scalepack	p2
a (Angstrom)	9.2979 +/- 0.0005
b (Angstrom)	18.4632 +/- 0.0008
c (Angstrom)	18.9798 +/- 0.0009
alpha (°)	90.000
beta (°)	99.325 +/- 0.003
gamma (°)	90.000
Volume (A**3)	3215.2 +/- 0.3
Mosaicity (°)	1.695 +/- 0.003

Data collection

Summary

Total number of images collected	254
Total exposure time	151.6 minutes
Data collection exposure time	148.9 minutes
Data collection wall-clock time	163.2 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	55	`99.0`° omega	1.800°	36 seconds	Yes
data collection	s02f	56	`100.8`° omega	1.800°	36 seconds	Yes
data collection	s03f	53	`95.4`° omega	1.800°	36 seconds	Yes
data collection	s04f	27	`48.6`° omega	1.800°	36 seconds	Yes
data collection	s05f	55	`99.0`° omega	1.800°	36 seconds	Yes
Phi/Chi	i01f - i08f	8			20 seconds

Scalepack Scaling

Deleted observations

Rejected	`455`
Zero sigma or profile test	`1`
Overload or incomplete profile	`2998`
Sigma cutoff	`917`
High resolution limit	`104`

Final Data Set

Scale factor range	5.98-10.00
Number of 'full' reflections	`311`
Number of 'partial' reflections	`29523`
Total number of integrated reflections	`16649`
Total number of unique reflections	`6495`
Data completeness	`85.4%`
Resolution range	7.00-0.77 A
Theta range	2.91°-27.48°
Average Intensity	`81.7`
Average Sigma(I)	`3.8`
Overall R-merge (linear)	`0.076`

Sadabs Results

Parameter refinement on 20810 reflections reduced R(int) from 0.2157 to 0.0914

Before rejection, 29804 reflections total and 7510 unique

After rejection, 24005 reflections total and 7381 unique

Runs

  Run 2-theta  R(int)  Incid. factors  Diffr. factors    K     Total I>2sig(I)
    1    6.6  0.0845   0.782 - 1.075   0.931 - 1.593   2.110    5772    3873
    2    5.0  0.0921   0.472 - 0.615   0.884 - 1.190   2.094    5290    3509
    3   10.2  0.0641   0.701 - 0.895   0.884 - 1.191   1.996    5628    4188
    4   10.2  0.0789   1.137 - 1.445   0.933 - 1.299   2.071    2647    1855
    5   10.2  0.0790   0.708 - 1.059   0.897 - 1.636   2.104    4668    3145

Ratio of minimum to maximum apparent transmission: 0.540261

Metadata

Group Service

Operator Louise Male

Sample Owner Dr Simon Aldridge

Local Code NDC218

Formula C43 H73 Ga1 I2 Mo1 P2

Crystal Colour Red

Crystal Habit Plate

Crystal Size 0.18 x 0.05 x 0.02 (mm3)

Temperature 120(K)

Generator 50 (kV) 85 (mA)

Primary Solvent

Other Solvents

Group	Service
Operator	Louise Male
Sample Owner	Dr Simon Aldridge
Local Code	NDC218
Formula	C43 H73 Ga1 I2 Mo1 P2
Crystal Colour	Red
Crystal Habit	Plate
Crystal Size	0.18 x 0.05 x 0.02 (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    'graphite'
_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/