Summary report for Directory: diska/2010src0402

Report generated May 08, 2010; 08:36:07

Unit cell

18904 reflections with 2.91°<theta<27.48° (resolution between 7.00A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack p222

a (Angstrom) 7.36480 +/- 0.00010

b (Angstrom) 17.3279 +/- 0.0002

c (Angstrom) 20.9885 +/- 0.0003

alpha (°) 90.000

beta (°) 90.000

gamma (°) 90.000

Volume (A**3) 2678.48 +/- 0.06
Mosaicity (°) 0.3490 +/- 0.0010

Symmetry used in scalepack	p222
a (Angstrom)	7.36480 +/- 0.00010
b (Angstrom)	17.3279 +/- 0.0002
c (Angstrom)	20.9885 +/- 0.0003
alpha (°)	90.000
beta (°)	90.000
gamma (°)	90.000
Volume (A**3)	2678.48 +/- 0.06
Mosaicity (°)	0.3490 +/- 0.0010

Data collection

Summary

Total number of images collected	248
Total exposure time	6.9 hours
Data collection exposure time	6.7 hours
Data collection wall-clock time	7.0 hours

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	184	`184.0`° phi	1.000°	100 seconds	Yes
data collection	s02f	56	`56.0`° omega	1.000°	100 seconds	Yes
Phi/Chi	i01f - i08f	8			100 seconds

Scalepack Scaling

Deleted observations

Rejected	`24`
Overload or incomplete profile	`530`
Sigma cutoff	`10`
High resolution limit	`3`

Final Data Set

Scale factor	10.00
Number of 'full' reflections	`11748`
Number of 'partial' reflections	`11112`
Total number of integrated reflections	`21911`
Total number of unique reflections	`3509`
Data completeness	`99.9%`
Resolution range	7.00-0.77 A
Theta range	2.91°-27.48°
Average Intensity	`127.8`
Average Sigma(I)	`3.5`
Overall R-merge (linear)	`0.070`

Sadabs Results

Estimated minimum and maximum transmission: 0.6395 0.7456

Metadata

Group Service

Operator Graham Tizzard

Sample Owner Dr J Spencer

Local Code ISC119/1

Formula C20H19Fe1N3O2

Crystal Colour Dark Orange

Crystal Habit Cut Block

Crystal Size 0.25 x 0.14 x 0.06 (mm3)

Temperature 120(K)

Generator 50 (kV) 85 (mA)

Primary Solvent

Other Solvents

Group	Service
Operator	Graham Tizzard
Sample Owner	Dr J Spencer
Local Code	ISC119/1
Formula	C20H19Fe1N3O2
Crystal Colour	Dark Orange
Crystal Habit	Cut Block
Crystal Size	0.25 x 0.14 x 0.06 (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    'graphite'
_diffrn_measurement_device_type   'Bruker-Nonius Roper 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. (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/