checkCIF/PLATON report (publication check)

No syntax errors found.                               CIF dictionary
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Datablock: shelxl

Bond precision: C-C = 0.0200 A Wavelength=0.71073

`Cell:`	`a=8.8660(4)`	`b=13.3300(5)`	`c=16.1160(7)`
	`alpha=112.939(2)`	`beta=94.7220(19)`	`gamma=98.9320(17)`

	`Calculated`	`Reported`
`Volume`	`1711.27(13)`	`1711.27(12)`
`Space group`	`P -1`	`P -1`
`Hall group`	`-P 1`	`-P 1`
`Moiety formula`	`C24 H34 Cl4 Ir2 O4, C6 H5 I`	`C24 H34 Cl4 Ir2 O4, C6 H5 I`
`Sum formula`	`C30 H39 Cl4 I Ir2 O4`	`C30 H39 Cl4 I Ir2 O4`
`Mr`	`1116.75`	`1116.75`
`Dx,g cm-3`	`2.167`	`2.167`
`Z`	`2`	`2`
`Mu (mm-1)`	`9.016`	`9.016`
`F000`	`1052.0`	`1052.0`
`F000'`	`1047.16`
`h,k,lmax`	`10,16,19`	`10,16,19`
`Nref`	`6415`	`6230`
`Tmin,Tmax`	`0.084,0.406`	`0.090,0.411`
`Tmin'`	`0.084`

Correction method= AbsCorr=MULTI-SCAN

Data completeness= Ratio = 0.971 Theta(max)= 25.560

R(reflections)= 0.0582( 3920) wR2(reflections)= 0.1273( 6230)

S = 0.979 Npar= 380

The following ALERTS were generated. Each ALERT has the format
       test-name_ALERT_alert-type_alert-level.
Click on the hyperlinks for more details of the test.
Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.84 Ratio
PLAT431_ALERT_2_B Short Inter HL..A Contact  I1     ..  Cl1     ..       3.38 Ang. 
Alert level C
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.129
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.13      
PLAT180_ALERT_3_C Check Cell Rounding: # of Values Ending with 0 =          5      
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.89 Ratio
PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...         20      
Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         30      
   0 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
   5 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 ALERT type 2 Indicator that the structure model may be wrong or deficient
   6 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

Publication of your CIF

You should always attempt to resolve as many as possible of the alerts in all categories. Often the minor alerts point to easily fixed oversights, errors and omissions in your CIF or refinement strategy, so attention to these fine details can be worthwhile. In order to resolve some of the more serious problems it may be necessary to carry out additional measurements or structure refinements. However, the nature of your study may justify the reported deviations from the submission requirements of the journal and these should be commented upon in the discussion or experimental section of a paper - after all, they might represent an interesting feature.

If you wish to submit your CIF for publication in Acta Crystallographica Section C or E, you should upload your CIF via the web. If your CIF is to form part of a submission to another IUCr journal, you will be asked, either during electronic submission or by the Co-editor handling your paper, to upload your CIF via our web site.

PLATON version of 23/04/2007; check.def file version of 23/04/2007

Datablock shelxl - ellipsoid plot

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