Summary report for Directory: diska/2005src0352

Report generated Mar 23, 2005; 16:22:21

Unit cell

11342 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) 35.0764 +/- 0.0018

b (Angstrom) 14.1969 +/- 0.0007

c (Angstrom) 26.6227 +/- 0.0013

alpha (°) 90.000

beta (°) 119.250 +/- 0.002

gamma (°) 90.000

Volume (A**3) 11567.1 +/- 1.0
Mosaicity (°) 1.353 +/- 0.002

Symmetry used in scalepack	c2
a (Angstrom)	35.0764 +/- 0.0018
b (Angstrom)	14.1969 +/- 0.0007
c (Angstrom)	26.6227 +/- 0.0013
alpha (°)	90.000
beta (°)	119.250 +/- 0.002
gamma (°)	90.000
Volume (A**3)	11567.1 +/- 1.0
Mosaicity (°)	1.353 +/- 0.002

Data collection

Summary

Total number of images collected	242
Total exposure time	80.0 minutes
Data collection exposure time	78.9 minutes
Data collection wall-clock time	101.0 minutes

Experimental Conditions

Wavelength	0.71073 A
Crystal to detector distance	45.00 mm

Scans

Type	Name	# images	Total Rotation	Per frame Rotation	Exposure per frame	Used in scaling
data collection	s01f	142	`284.0`° phi	2.000°	20 seconds	Yes
data collection	s02f	23	`46.0`° omega	2.000°	20 seconds	Yes
data collection	s03f	69	`138.0`° omega	2.000°	20 seconds	Yes
Phi/Chi	i01f - i08f	8			8 seconds

Scalepack Scaling

Deleted observations

Rejected	`322`
Zero sigma or profile test	`14`
Overload or incomplete profile	`2382`
Sigma cutoff	`17`
High resolution limit	`68`

Final Data Set

Scale factor range	9.24-11.42
Number of 'full' reflections	`10869`
Number of 'partial' reflections	`44184`
Total number of integrated reflections	`44115`
Total number of unique reflections	`13425`
Data completeness	`97.3%`
Resolution range	7.00-0.77 A
Theta range	2.91°-27.48°
Average Intensity	`30.0`
Average Sigma(I)	`2.3`
Overall R-merge (linear)	`0.062`

Sadabs Results

Parameter refinement on 32604 reflections reduced R(int) from 0.0820 to 0.0519

Before rejection, 52917 reflections total and 13776 unique

After rejection, 51971 reflections total and 13752 unique

Runs

  Run 2-theta  R(int)  Incid. factors  Diffr. factors    K     Total I>2sig(I)
    1   18.9  0.0635   0.896 - 1.073   0.850 - 1.264   1.306   30118   20204
    2   18.3  0.0720   0.699 - 0.741   0.896 - 1.059   1.269    5135    3440
    3  -18.3  0.0682   0.828 - 0.951   0.927 - 1.198   1.305   16718   11052

Ratio of minimum to maximum apparent transmission: 0.672239

Metadata

Group Service

Operator Peter Horton

Sample Owner Dr. I. R. Butler

Local Code RuCl2 - ?

Formula C36 H81 P3 Cl2 Ru1

Crystal Colour Pale Orange

Crystal Habit Plate

Crystal Size 0.54 x 0.26 x 0.05 (mm3)

Temperature 120(K)

Generator 50 (kV) 85 (mA)

Primary Solvent

Other Solvents

Group	Service
Operator	Peter Horton
Sample Owner	Dr. I. R. Butler
Local Code	RuCl2 - ?
Formula	C36 H81 P3 Cl2 Ru1
Crystal Colour	Pale Orange
Crystal Habit	Plate
Crystal Size	0.54 x 0.26 x 0.05 (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/