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# checkCIF/PLATON (full publication check)

Structure factors have been supplied for datablock(s) SA_SO_526

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: SA_SO_526

`Bond precision:` | `C-C = 0.0024 A` | `Wavelength=0.71073`

`Cell:` | `a=13.9536(10)` | `b=20.7165(11)` | `c=11.2479(6)`
| `alpha=90` | `beta=113.588(2)` | `gamma=90`
`Temperature:` | `100 K` | `` | ``

`` | `Calculated` | `Reported`
`Volume` | `2979.8(3)` | `2979.8(3)`
`Space group` | `P 21/c` | `P 21/c`
`Hall group` | `-P 2ybc` | `-P 2ybc`
`Moiety formula` | `C30 H24 N3 O P Pd S, C2 H6 O S` | `C30 H24 N3 O P Pd S, C2 H6 O S`
`Sum formula` | `C32 H30 N3 O2 P Pd S2` | `C32 H30 N3 O2 P Pd S2`
`Mr` | `690.08` | `690.08`
`Dx,g cm-3` | `1.538` | `1.538`
`Z` | `4` | `4`
`Mu (mm-1)` | `0.852` | `0.852`
`F000` | `1408.0` | `1408.0`
`F000'` | `1405.82` | ``
`h,k,lmax` | `20,30,16` | `20,30,16`
`Nref` | `10022` | `9997`
`Tmin,Tmax` | `0.950,0.958` | `0.845,0.921`
`Tmin'` | `0.836` | ``

`Correction method= # Reported T Limits: Tmin=0.845 Tmax=0.921 AbsCorr = MULTI-SCAN` | ``

`Data completeness= 0.998` | `Theta(max)= 31.605`

`R(reflections)= 0.0254( 8473)` | `wR2(reflections)= 0.0621( 9997)`
`S = 1.039` | `Npar= 395`

    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
    PLAT410_ALERT_2_C Short Intra H...H Contact  H8       ..H11      .       1.93 Ang.
                                                          x,y,z  =      1_555 Check
    Alert level G
    PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          8 Note
    PLAT171_ALERT_4_G The CIF-Embedded .res File Contains EADP Records          3 Report
    PLAT175_ALERT_4_G The CIF-Embedded .res File Contains SAME Records          1 Report
    PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Pd1      --S1       .        7.8 s.u.
    PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd    2)       100% Note
    PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd    3)       100% Note
    PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd    2)       9.43 Check
    PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd    3)       0.57 Check
    PLAT432_ALERT_2_G Short Inter X...Y Contact  C8       ..C31B     .       3.11 Ang.
                                                 -x,1/2+y,1/2-z  =      2_555 Check
    PLAT480_ALERT_4_G Long H...A H-Bond Reported H24      ..S1       .       2.99 Ang.
    PLAT484_ALERT_4_G Round D-H..A Angle Rep for C24      ..S1       .        141 Degree
    PLAT484_ALERT_4_G Round D-H..A Angle Rep for C30      ..S1       .        123 Degree
    PLAT860_ALERT_3_G Number of Least-Squares Restraints .............          6 Note
    PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         25 Note
    PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ...........      2.242 Note
                  Predicted wR2: Based on SigI**2  2.77 or SHELX Weight  5.97
    PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.         18 Info
       0 ALERT level A = Most likely a serious problem - resolve or explain
       0 ALERT level B = A potentially serious problem, consider carefully
       1 ALERT level C = Check. Ensure it is not caused by an omission or oversight
      16 ALERT level G = General information/check it is not something unexpected

       0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
       5 ALERT type 2 Indicator that the structure model may be wrong or deficient
       1 ALERT type 3 Indicator that the structure quality may be low
      10 ALERT type 4 Improvement, methodology, query or suggestion
       1 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 SA_SO_526 - ellipsoid plot

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