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# checkCIF/PLATON (full publication check)

Structure factors have been supplied for datablock(s) OW-36-RNEA2Au2I6

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-36-RNEA2Au2I6

`Bond precision:` | `C-C = 0.0072 A` | `Wavelength=0.71073`

`Cell:` | `a=5.9515(3)` | `b=9.8619(5)` | `c=27.4474(15)`
| `alpha=90` | `beta=90` | `gamma=90`
`Temperature:` | `100 K` | `` | ``

`` | `Calculated` | `Reported`
`Volume` | `1610.97(14)` | `1610.97(14)`
`Space group` | `P 21 21 21` | `P 21 21 21`
`Hall group` | `P 2ac 2ab` | `P 2ac 2ab`
`Moiety formula` | `Au I3, C12 H14 N` | `Au I3, C12 H14 N`
`Sum formula` | `C12 H14 Au I3 N` | `C12 H14 Au I3 N`
`Mr` | `749.91` | `749.91`
`Dx,g cm-3` | `3.092` | `3.092`
`Z` | `4` | `4`
`Mu (mm-1)` | `14.862` | `14.862`
`F000` | `1324.0` | `1324.0`
`F000'` | `1311.45` | ``
`h,k,lmax` | `9,15,42` | `9,15,42`
`Nref` | `6194[ 3543]` | `6133`
`Tmin,Tmax` | `0.250,0.743` | `0.308,0.649`
`Tmin'` | `0.015` | ``

`Correction method= # Reported T Limits: Tmin=0.308 Tmax=0.649 AbsCorr = MULTI-SCAN` | ``

`Data completeness= 1.73/0.99` | `Theta(max)= 33.250`

`R(reflections)= 0.0212( 5772)` | `wR2(reflections)= 0.0438( 6133)`
`S = 1.079` | `Npar= 167`

    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
    PLAT420_ALERT_2_C D-H Bond Without Acceptor  N1       --H1C      .     Please Check
    PLAT971_ALERT_2_C Check Calcd Resid. Dens.  0.70Ang From Au1             1.99 eA-3
    PLAT971_ALERT_2_C Check Calcd Resid. Dens.  0.62Ang From Au1             1.65 eA-3
    PLAT972_ALERT_2_C Check Calcd Resid. Dens.  0.68Ang From Au1            -2.06 eA-3
    And 2 other PLAT972 Alerts
    More ...PLAT972_ALERT_2_C Check Calcd Resid. Dens.  0.91Ang From Au1            -1.61 eA-3
    PLAT972_ALERT_2_C Check Calcd Resid. Dens.  0.80Ang From Au1            -1.51 eA-3
    Alert level G
    PLAT003_ALERT_2_G Number of Uiso or U(i,j)  Restrained non-H-Atoms          1 Report
    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
    PLAT033_ALERT_4_G Flack x Value Deviates > 3.0 * Sigma from Zero .      0.020 Note
    PLAT186_ALERT_4_G The CIF-Embedded .res File Contains ISOR Records          1 Report
    PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Au1      --I2       .       18.9 s.u.
    PLAT299_ALERT_4_G Atom Site Occupancy Constrained at .............        0.5 Check
                  I1      I1B
    PLAT301_ALERT_3_G Main Residue  Disorder ..............(Resd    1)        25% Note
    PLAT860_ALERT_3_G Number of Least-Squares Restraints .............          6 Note
    PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         27 Note
    PLAT913_ALERT_3_G Missing # of Very Strong Reflections in FCF ....          1 Note
                    2  0  0,
    PLAT933_ALERT_2_G Number of HKL-OMIT Records in Embedded .res File          1 Note
                    1  4  1,
    PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ...........      1.611 Note
                  Predicted wR2: Based on SigI**2  2.72 or SHELX Weight  4.06
    PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          1 Info
       0 ALERT level A = Most likely a serious problem - resolve or explain
       0 ALERT level B = A potentially serious problem, consider carefully
       6 ALERT level C = Check. Ensure it is not caused by an omission or oversight
      14 ALERT level G = General information/check it is not something unexpected

       0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
      10 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
       4 ALERT type 4 Improvement, methodology, query or suggestion
       3 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 04/06/2025; check.def file version of 30/05/2025

Datablock OW-36-RNEA2Au2I6 - ellipsoid plot

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