Summary report for Directory: home/diska/2005src1438

Report generated Nov 28, 2005; 15:01:08

Unit cell

10770 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) 12.1549 +/- 0.0003

b (Angstrom) 19.3436 +/- 0.0005

c (Angstrom) 20.2588 +/- 0.0004

alpha (°) 90.000

beta (°) 104.4326 +/- 0.0013

gamma (°) 90.000

Volume (A**3) 4612.9 +/- 0.2
Mosaicity (°) 0.4980 +/- 0.0010

Symmetry used in scalepack	p2
a (Angstrom)	12.1549 +/- 0.0003
b (Angstrom)	19.3436 +/- 0.0005
c (Angstrom)	20.2588 +/- 0.0004
alpha (°)	90.000
beta (°)	104.4326 +/- 0.0013
gamma (°)	90.000
Volume (A**3)	4612.9 +/- 0.2
Mosaicity (°)	0.4980 +/- 0.0010

Data collection

Summary

Total number of images collected	301
Total exposure time	198.4 minutes
Data collection exposure time	196.4 minutes
Data collection wall-clock time	226.0 minutes

Experimental Conditions

Wavelength	0.71073 A
Crystal to detector distance	44.00 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°	40 seconds	Yes
data collection	s02f	16	`32.0`° omega	2.000°	40 seconds	Yes
data collection	s03f	34	`68.0`° omega	2.000°	40 seconds	Yes
data collection	s04f	16	`32.0`° omega	2.000°	40 seconds	Yes
data collection	s05f	46	`92.0`° omega	2.000°	40 seconds	Yes
Phi/Chi	i01f - i08f	8			15 seconds

Scalepack Scaling

Deleted observations

Rejected	`272`
Zero sigma or profile test	`2`
Overload or incomplete profile	`2172`
Sigma cutoff	`61`
High resolution limit	`161`

Final Data Set

Scale factor range	5.26-10.00
Number of 'full' reflections	`40637`
Number of 'partial' reflections	`21189`
Total number of integrated reflections	`59465`
Total number of unique reflections	`10855`
Data completeness	`99.9%`
Resolution range	7.00-0.77 A
Theta range	2.91°-27.48°
Average Intensity	`107.7`
Average Sigma(I)	`3.4`
Overall R-merge (linear)	`0.056`

Sadabs Results

Parameter refinement on 40191 reflections reduced R(int) from 0.1484 to 0.0449

Before rejection, 58483 reflections total and 10923 unique

After rejection, 57642 reflections total and 10920 unique

Runs

  Run 2-theta  R(int)  Incid. factors  Diffr. factors    K     Total I>2sig(I)
    1   18.3  0.0484   0.637 - 1.148   0.953 - 1.073   1.424   35956   26338
    2  -17.7  0.0567   0.906 - 1.080   0.953 - 1.056   1.471    2918    1997
    3  -17.7  0.0627   0.767 - 0.908   0.974 - 1.074   1.450    6700    4554
    4  -17.7  0.0547   0.756 - 0.881   0.953 - 1.037   1.430    2896    2013
    5  -17.7  0.0607   0.898 - 1.254   0.953 - 1.109   1.448    9172    6255

Ratio of minimum to maximum apparent transmission: 0.859811

Metadata

Group Service

Operator Peter Horton

Sample Owner Dr. S. Aldridge

Local Code NDC90

Formula C62 H49 N1 O4 B1 F24 Fe2 In1

Crystal Colour Light Yellow

Crystal Habit Blade

Crystal Size 0.22 x 0.16 x 0.02 (mm3)

Temperature 120(K)

Generator 50 (kV) 85 (mA)

Primary Solvent

Other Solvents

Group	Service
Operator	Peter Horton
Sample Owner	Dr. S. Aldridge
Local Code	NDC90
Formula	C62 H49 N1 O4 B1 F24 Fe2 In1
Crystal Colour	Light Yellow
Crystal Habit	Blade
Crystal Size	0.22 x 0.16 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    '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/