# checkCIF/PLATON report (publication check)

    No syntax errors found.                               CIF dictionary
    Please wait while processing ....                     Interpreting this report

Datablock: shelxl

`Bond precision:` | `C-C = 0.0202 A` | `Wavelength=0.71073`

`Cell:` | `a=8.7721(5)` | `b=13.6754(10)` | `c=14.3727(9)`
| `alpha=105.435(4)` | `beta=100.301(3)` | `gamma=99.207(3)`

`` | `Calculated` | `Reported`
`Volume` | `1595.55(18)` | `1595.41(18)`
`Space group` | `P -1` | `P -1`
`Hall group` | `-P 1` | `-P 1`
`Moiety formula` | `C22 H34 Cl4 Ir2 O2, C6 H5 I` | `C22 H34 Cl4 Ir2 O2, C6 H5 I`
`Sum formula` | `C28 H39 Cl4 I Ir2 O2` | `C28 H39 Cl4 I Ir2 O2`
`Mr` | `1060.73` | `1060.73`
`Dx,g cm-3` | `2.208` | `2.208`
`Z` | `2` | `2`
`Mu (mm-1)` | `9.659` | `9.659`
`F000` | `996.0` | `996.0`
`F000'` | `991.14` | ``
`h,k,lmax` | `11,18,19` | `11,18,18`
`Nref` | `7965` | `7349`
`Tmin,Tmax` | `0.326,0.381` | `0.346,0.391`
`Tmin'` | `0.139` | ``

`Correction method= AbsCorr=MULTI-SCAN` | ``

`Data completeness= Ratio = 0.923` | `Theta(max)= 28.350`

`R(reflections)= 0.0575( 3497)` | `wR2(reflections)= 0.1356( 7349)`

`S = 0.900` | `Npar= 344`

    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 A
    PLAT213_ALERT_2_A Atom C5      has ADP max/min Ratio .............      14.30 prola
    PLAT213_ALERT_2_A Atom C15     has ADP max/min Ratio .............       5.90 oblat
    Alert level B
    PLAT213_ALERT_2_B Atom C14     has ADP max/min Ratio .............       4.20 prola
    PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.18 Ratio
    Alert level C
    PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         48 Perc.
    PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97
    PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.97
    PLAT213_ALERT_2_C Atom C16     has ADP max/min Ratio .............       3.30 prola
    PLAT213_ALERT_2_C Atom C19     has ADP max/min Ratio .............       3.10 prola
    PLAT230_ALERT_2_C Hirshfeld Test Diff for    C5     -   C10     ..       6.21 su
    PLAT230_ALERT_2_C Hirshfeld Test Diff for    C14    -   C19     ..       5.15 su
    PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Ir1    -   C5      ..       6.36 su
    PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C5
    PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C4
    PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for        C27
    PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C28
    PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...         20
    PLAT431_ALERT_2_C Short Inter HL..A Contact  I1     ..  Cl1     ..       3.58 Ang.
       2 ALERT level A = In general: serious problem
       2 ALERT level B = Potentially serious problem
      14 ALERT level C = Check and explain
       0 ALERT level G = General alerts; check

       0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
      12 ALERT type 2 Indicator that the structure model may be wrong or deficient
       3 ALERT type 3 Indicator that the structure quality may be low
       3 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 level A alerts remain, which you believe to be justified deviations, and you intend to submit this CIF for publication in Acta Crystallographica Section C or Section E, you should additionally insert an explanation in your CIF using the Validation Reply Form (VRF) below. Your explanation will be considered as part of the review process. If you intend to submit to another section of Acta Crystallographica or Journal of Applied Crystallography or Journal of Synchrotron Radiation, you should make sure that at least a basic structural check is run on the final version of your CIF prior to submission.

    # start Validation Reply Form
    _vrf_PLAT213_shelxl
    ;
    PROBLEM: Atom C5      has ADP max/min Ratio .............      14.30 prola
    RESPONSE: ...
    ;
    # end Validation Reply Form

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 27/11/2007; check.def file version of 27/11/2007

Datablock shelxl - ellipsoid plot

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