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# checkCIF/PLATON (full publication check)

Structure factors have been supplied for datablock(s) Rymmai_EKR_DN_1

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: Rymmai_EKR_DN_1

`Bond precision:` | `C-C = 0.0071 A` | `Wavelength=0.71073`

`Cell:` | `a=19.0858(15)` | `b=14.9599(12)` | `c=19.6574(14)`
| `alpha=90` | `beta=114.754(4)` | `gamma=90`
`Temperature:` | `100 K` | `` | ``

`` | `Calculated` | `Reported`
`Volume` | `5096.9(7)` | `5096.9(7)`
`Space group` | `P 21/n` | `P 21/n`
`Hall group` | `-P 2yn` | `-P 2yn`
`Moiety formula` | `C50 H41 N3 O3 P Ru S, F6 P [+ solvent]` | `C50 H41 N3 O3 P Ru S, F6 P`
`Sum formula` | `C50 H41 F6 N3 O3 P2 Ru S [+ solvent]` | `C50 H41 F6 N3 O3 P2 Ru S`
`Mr` | `1040.93` | `1040.93`
`Dx,g cm-3` | `1.357` | `1.357`
`Z` | `4` | `4`
`Mu (mm-1)` | `0.475` | `0.475`
`F000` | `2120.0` | `2120.0`
`F000'` | `2117.27` | ``
`h,k,lmax` | `23,18,24` | `23,18,24`
`Nref` | `10562` | `10526`
`Tmin,Tmax` | `0.947,0.974` | `0.532,0.649`
`Tmin'` | `0.936` | ``

`Correction method= # Reported T Limits: Tmin=0.532 Tmax=0.649 AbsCorr = MULTI-SCAN` | ``

`Data completeness= 0.997` | `Theta(max)= 26.496`

`R(reflections)= 0.0527( 6235)` | `wR2(reflections)= 0.1424( 10526)`
`S = 0.980` | `Npar= 688`

    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
    RINTA01_ALERT_3_C  The value of Rint is greater than 0.12
                Rint given   0.177
    PLAT230_ALERT_2_C Hirshfeld Test Diff for    C25      --C30      .        5.7 s.u.
    PLAT250_ALERT_2_C Large U3/U1 Ratio for <U(i,j)> Tensor(Resd    2)        3.1 Note
    PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ...     -7.315 Report
    Alert level G
    PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite         20 Note
    PLAT003_ALERT_2_G Number of Uiso or U(i,j)  Restrained non-H-Atoms         20 Report
    PLAT020_ALERT_3_G The Value of Rint is Greater Than 0.12 .........      0.177 Report
    PLAT175_ALERT_4_G The CIF-Embedded .res File Contains SAME Records          2 Report
    PLAT177_ALERT_4_G The CIF-Embedded .res File Contains DELU Records          1 Report
    PLAT178_ALERT_4_G The CIF-Embedded .res File Contains SIMU Records          1 Report
    PLAT186_ALERT_4_G The CIF-Embedded .res File Contains ISOR Records          1 Report
    PLAT188_ALERT_3_G A Non-default SIMU Restraint Value has been used     0.0150 Report
    PLAT301_ALERT_3_G Main Residue  Disorder ..............(Resd    1)         5% Note
    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)       4.47 Check
    PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd    3)       2.53 Check
    PLAT398_ALERT_2_G Deviating  C-O-C   Angle From 120 for O3B      .      134.7 Degree
    PLAT432_ALERT_2_G Short Inter X...Y Contact  F2       ..C10      .       2.95 Ang.
                                                          x,y,z  =      1_555 Check
    PLAT432_ALERT_2_G Short Inter X...Y Contact  F2       ..C9       .       2.96 Ang.
                                                          x,y,z  =      1_555 Check
    PLAT480_ALERT_4_G Long H...A H-Bond Reported H14A     ..O2       .       2.61 Ang.
    PLAT484_ALERT_4_G Round D-H..A Angle Rep for C10      ..F2       .        119 Degree
    And 5 other PLAT484 Alerts
    More ...PLAT484_ALERT_4_G Round D-H..A Angle Rep for C10      ..F7       .        126 Degree
    PLAT484_ALERT_4_G Round D-H..A Angle Rep for C14      ..O2       .        114 Degree
    PLAT484_ALERT_4_G Round D-H..A Angle Rep for C28      ..F3       .        170 Degree
    PLAT484_ALERT_4_G Round D-H..A Angle Rep for C28      ..F11      .        169 Degree
    PLAT484_ALERT_4_G Round D-H..A Angle Rep for C31B     ..F10      .        140 Degree
    PLAT606_ALERT_4_G Solvent Accessible VOID(S) in  Crystal Structure          ! Info
    PLAT790_ALERT_4_G Centre of Gravity not Within Unit-Cell: Resd.  #          2 Note
                  F6 P
    PLAT790_ALERT_4_G Centre of Gravity not Within Unit-Cell: Resd.  #          3 Note
                  F6 P
    PLAT793_ALERT_4_G Model has Chirality at C13         (Centro SpGr)          R Verify
    PLAT860_ALERT_3_G Number of Least-Squares Restraints .............        204 Note
    PLAT869_ALERT_4_G ALERTS Related to the Use of SQUEEZE  Suppressed          ! Info
    PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         33 Note
    PLAT933_ALERT_2_G Number of HKL-OMIT Records in Embedded .res File          1 Note
                   -4  2  3,
    PLAT941_ALERT_3_G Average HKL Measurement Multiplicity ...........        3.9 Low
    PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ...........      1.292 Note
                  Predicted wR2: Based on SigI**2 11.03 or SHELX Weight 14.53
    PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          0 Info
       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
      34 ALERT level G = General information/check it is not something unexpected

       0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
       9 ALERT type 2 Indicator that the structure model may be wrong or deficient
       7 ALERT type 3 Indicator that the structure quality may be low
      21 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 15/01/2026; check.def file version of 02/01/2026

Datablock Rymmai_EKR_DN_1 - ellipsoid plot

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