Summary report for Directory: home/diska/05src0038

Report generated Jan 21, 2005; 13:29:33

Unit cell

5351 reflections with 2.91°<theta<27.48° (resolution between 7.00A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack c2

a (Angstrom) 18.3155 +/- 0.0012

b (Angstrom) 23.253 +/- 0.002

c (Angstrom) 16.9108 +/- 0.0013

alpha (°) 90.000

beta (°) 102.677 +/- 0.005

gamma (°) 90.000

Volume (A**3) 7026.7 +/- 0.9
Mosaicity (°) 3.073 +/- 0.003

Symmetry used in scalepack	c2
a (Angstrom)	18.3155 +/- 0.0012
b (Angstrom)	23.253 +/- 0.002
c (Angstrom)	16.9108 +/- 0.0013
alpha (°)	90.000
beta (°)	102.677 +/- 0.005
gamma (°)	90.000
Volume (A**3)	7026.7 +/- 0.9
Mosaicity (°)	3.073 +/- 0.003

Data collection

Summary

Total number of images collected	231
Total exposure time	39.0 minutes
Data collection exposure time	37.9 minutes
Data collection wall-clock time	56.1 minutes

Experimental Conditions

Wavelength	0.71073 A
Crystal to detector distance	35.00 mm

Scans

Type	Name	# images	Total Rotation	Per frame Rotation	Exposure per frame	Used in scaling
data collection	s01f	131	`262.0`° phi	2.000°	10 seconds	Yes
data collection	s02f	17	`34.0`° omega	2.000°	10 seconds	Yes
data collection	s03f	16	`32.0`° omega	2.000°	10 seconds	Yes
data collection	s04f	59	`118.0`° omega	2.000°	10 seconds	Yes
Phi/Chi	i01f - i08f	8			8 seconds

Scalepack Scaling

Deleted observations

Rejected	`569`
Zero sigma or profile test	`11`
Overload or incomplete profile	`2866`
Sigma cutoff	`125`
High resolution limit	`75`

Final Data Set

Scale factor range	6.04-11.69
Number of 'full' reflections	`0`
Number of 'partial' reflections	`34497`
Total number of integrated reflections	`24943`
Total number of unique reflections	`6967`
Data completeness	`84.0%`
Resolution range	7.00-0.77 A
Theta range	2.91°-27.48°
Average Intensity	`89.7`
Average Sigma(I)	`4.4`
Overall R-merge (linear)	`0.049`

Sadabs Results

Parameter refinement on 28353 reflections reduced R(int) from 0.1342 to 0.0610

Before rejection, 42211 reflections total and 8129 unique

After rejection, 40551 reflections total and 8124 unique

Runs

  Run 2-theta  R(int)  Incid. factors  Diffr. factors    K     Total I>2sig(I)
    1   11.8  0.0630   0.927 - 1.164   0.896 - 1.525   1.480   23083   16238
    2   -9.2  0.0849   0.854 - 0.926   0.986 - 1.160   1.525    2993    2151
    3  -11.2  0.0800   0.787 - 0.893   0.903 - 1.572   1.568    2786    1782
    4  -11.2  0.0649   0.487 - 0.913   0.896 - 1.668   1.470   11689    8118

Ratio of minimum to maximum apparent transmission: 0.537249

Metadata

Group Service

Operator Peter Horton

Sample Owner Prof. E. G. Hope

Local Code Dh003

Formula C74 H72 N4 O2 B1 Cl1 F16 Ru1

Crystal Colour Colourless

Crystal Habit Cut Block

Crystal Size 0.25 x 0.16 x 0.11 (mm3)

Temperature 120(K)

Generator 50 (kV) 85 (mA)

Primary Solvent

Other Solvents

Group	Service
Operator	Peter Horton
Sample Owner	Prof. E. G. Hope
Local Code	Dh003
Formula	C74 H72 N4 O2 B1 Cl1 F16 Ru1
Crystal Colour	Colourless
Crystal Habit	Cut Block
Crystal Size	0.25 x 0.16 x 0.11 (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/