Summary report for Directory: home/diska/06skc0028

Report generated Jul 23, 2006; 08:55:20

Unit cell

8890 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) 7.3520 +/- 0.0004

b (Angstrom) 14.0377 +/- 0.0008

c (Angstrom) 20.5777 +/- 0.0012

alpha (°) 90.036

beta (°) 89.812

gamma (°) 89.911

Volume (A**3) 2123.7 +/- 0.2
Mosaicity (°) 1.232 +/- 0.003

Symmetry used in scalepack	p1
a (Angstrom)	7.3520 +/- 0.0004
b (Angstrom)	14.0377 +/- 0.0008
c (Angstrom)	20.5777 +/- 0.0012
alpha (°)	90.036
beta (°)	89.812
gamma (°)	89.911
Volume (A**3)	2123.7 +/- 0.2
Mosaicity (°)	1.232 +/- 0.003

Data collection

Summary

Total number of images collected	439
Total exposure time	117.8 minutes
Data collection exposure time	116.4 minutes
Data collection wall-clock time	151.6 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	226	`361.6`° phi	1.600°	16 seconds	Yes
data collection	s02f	20	`32.0`° omega	1.600°	16 seconds	Yes
data collection	s03f	20	`32.0`° omega	1.600°	16 seconds	Yes
data collection	s04f	29	`46.4`° omega	1.600°	16 seconds	Yes
data collection	s05f	68	`108.8`° omega	1.600°	16 seconds	Yes
data collection	s06f	68	`108.8`° omega	1.600°	16 seconds	Yes
Phi/Chi	i01f - i08f	8			10 seconds

Scalepack Scaling

Deleted observations

Rejected	`505`
Zero sigma or profile test	`52`
Overload or incomplete profile	`2298`
Sigma cutoff	`62`
High resolution limit	`313`

Final Data Set

Scale factor range	6.92-12.19
Number of 'full' reflections	`5194`
Number of 'partial' reflections	`46206`
Total number of integrated reflections	`44117`
Total number of unique reflections	`9494`
Data completeness	`97.7%`
Resolution range	7.00-0.77 A
Theta range	2.91°-27.48°
Average Intensity	`9.1`
Average Sigma(I)	`1.1`
Overall R-merge (linear)	`0.140`

Sadabs Results

Parameter refinement on 17324 reflections reduced R(int) from 0.1353 to 0.0869

Before rejection, 48640 reflections total and 9778 unique

After rejection, 47818 reflections total and 9775 unique

Runs

  Run 2-theta  R(int)  Incid. factors  Diffr. factors    K     Total I>2sig(I)
    1    8.3  0.1672   0.842 - 1.192   0.946 - 1.493   1.302   24583    9674
    2   -7.8  0.1414   0.924 - 1.023   0.972 - 1.359   1.223    2105     915
    3   -7.8  0.1711   1.035 - 1.227   0.935 - 1.225   1.294    2099     825
    4   -7.8  0.1448   0.976 - 1.207   0.935 - 1.325   1.273    3247    1202
    5   -7.8  0.1405   0.864 - 0.987   0.935 - 1.461   1.232    7867    3584
    6   -7.8  0.1535   0.358 - 0.414   0.958 - 1.270   1.216    7917    3714

Ratio of minimum to maximum apparent transmission: 0.626295

Metadata

Group Service

Operator

Sample Owner

Local Code

Formula

Crystal Colour Colourless

Crystal Habit Block

Crystal Size 0.2 x 0.2 x 0.2 (mm3)

Temperature 120(K)

Generator 50 (kV) 85 (mA)

Primary Solvent

Other Solvents

Group	Service
Operator
Sample Owner
Local Code
Formula
Crystal Colour	Colourless
Crystal Habit	Block
Crystal Size	0.2 x 0.2 x 0.2 (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/