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# checkCIF/PLATON (full publication check)

Structure factors have been supplied for datablock(s) OW_41_PEAAuI

THIS REPORT IS FOR GUIDANCE ONLY. IF USED AS PART OF A REVIEW PROCEDURE FOR PUBLICATION, IT SHOULD NOT REPLACE THE EXPERTISE OF AN EXPERIENCED CRYSTALLOGRAPHIC REFEREE.

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Structure factor report
Datablock: OW_41_PEAAuI

`Bond precision:` | `C-C = 0.0108 A` | `Wavelength=0.71073`

`Cell:` | `a=5.9887(2)` | `b=9.2233(3)` | `c=24.7684(9)`
| `alpha=90` | `beta=96.856(2)` | `gamma=90`
`Temperature:` | `100 K` | `` | ``

`` | `Calculated` | `Reported`
`Volume` | `1358.31(8)` | `1358.31(8)`
`Space group` | `P 21/n` | `P 21/n`
`Hall group` | `-P 2yn` | `-P 2yn`
`Moiety formula` | `Au I3, C8 H12 N` | `Au I3, C8 H12 N`
`Sum formula` | `C8 H12 Au I3 N` | `C8 H12 Au I3 N`
`Mr` | `699.86` | `699.85`
`Dx,g cm-3` | `3.422` | `3.422`
`Z` | `4` | `4`
`Mu (mm-1)` | `17.613` | `17.613`
`F000` | `1220.0` | `1220.0`
`F000'` | `1207.52` | ``
`h,k,lmax` | `8,12,33` | `8,12,33`
`Nref` | `3436` | `3507`
`Tmin,Tmax` | `0.419,0.839` | `0.508,0.959`
`Tmin'` | `0.239` | ``

`Correction method= # Reported T Limits: Tmin=0.508 Tmax=0.959 AbsCorr = MULTI-SCAN` | ``

`Data completeness= 1.021` | `Theta(max)= 28.476`

`R(reflections)= 0.0302( 3432)` | `wR2(reflections)= 0.0691( 3507)`
`S = 1.187` | `Npar= 129`

    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 C
    PLAT213_ALERT_2_C Atom C6              has ADP max/min Ratio .....        3.2 prolat
    PLAT250_ALERT_2_C Large U3/U1 Ratio for <U(i,j)> Tensor(Resd    2)        2.1 Note
    PLAT342_ALERT_3_C Low Bond Precision on  C-C Bonds ...............    0.01075 Ang.
    PLAT420_ALERT_2_C D-H Bond Without Acceptor  N1       --H1C      .     Please Check
    Alert level G
    PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension          1 Info
    PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms ..............          3 Report
                  H1A     H1B     H1C
    PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT  Unusually Large      16.46 Why ?
    PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Au1      --I1       .       24.0 s.u.
    PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Au1      --I2       .       18.5 s.u.
    PLAT299_ALERT_4_G Atom Site Occupancy Constrained at .............        0.5 Check
                  I3      I4
    PLAT301_ALERT_3_G Main Residue  Disorder ..............(Resd    1)        25% Note
    PLAT870_ALERT_4_G ALERTS Related to Twinning Effects Suppressed ..          ! Info
    PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         33 Note
    PLAT931_ALERT_5_G CIFcalcFCF  Twin Law ( 0 0 1)         Est.d BASF       0.12 Check
    PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ...........      1.946 Note
                  Predicted wR2: Based on SigI**2  3.55 or SHELX Weight  5.82
       0 ALERT level A = Most likely a serious problem - resolve or explain
       0 ALERT level B = A potentially serious problem, consider carefully
       4 ALERT level C = Check. Ensure it is not caused by an omission or oversight
      11 ALERT level G = General information/check it is not something unexpected

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

Publication of your CIF You should 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 journal submission requirements and the more serious of these should be commented upon in the discussion or experimental section of a paper or in the "special_details" fields of the CIF. checkCIF was carefully designed to identify outliers and unusual parameters, but every test has its limitations and alerts that are not important in a particular case may appear. Conversely, the absence of alerts does not guarantee there are no aspects of the results needing attention. It is up to the individual to critically assess their own results and, if necessary, seek expert advice. 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 you wish to submit your CIF for publication in IUCrData 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 26/09/2025; check.def file version of 20/09/2025

Datablock OW_41_PEAAuI - ellipsoid plot

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