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# checkCIF/PLATON (full publication check)

Structure factors have been supplied for datablock(s) Rymmai_EKR_DN_7

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_7

`Bond precision:` | `C-C = 0.0020 A` | `Wavelength=0.71073`

`Cell:` | `a=9.5194(6)` | `b=10.3028(6)` | `c=19.3157(11)`
| `alpha=90` | `beta=100.460(2)` | `gamma=90`
`Temperature:` | `100 K` | `` | ``

`` | `Calculated` | `Reported`
`Volume` | `1862.93(19)` | `1862.93(19)`
`Space group` | `P 21/n` | `P 21/n`
`Hall group` | `-P 2yn` | `-P 2yn`
`Moiety formula` | `C23 H18 Cl N O Ru, 0.192(H2 O)` | `C23 H18 Cl N O Ru, 0.192(H2 O)`
`Sum formula` | `C23 H18.38 Cl N O1.19 Ru` | `C23 H18.38 Cl N O1.19 Ru`
`Mr` | `464.36` | `464.37`
`Dx,g cm-3` | `1.656` | `1.656`
`Z` | `4` | `4`
`Mu (mm-1)` | `0.999` | `0.999`
`F000` | `935.7` | `936.0`
`F000'` | `931.51` | ``
`h,k,lmax` | `12,13,25` | `12,13,25`
`Nref` | `4717` | `4687`
`Tmin,Tmax` | `0.861,0.896` | `0.688,0.746`
`Tmin'` | `0.861` | ``

`Correction method= # Reported T Limits: Tmin=0.688 Tmax=0.746 AbsCorr = MULTI-SCAN` | ``

`Data completeness= 0.994` | `Theta(max)= 28.488`

`R(reflections)= 0.0189( 4427)` | `wR2(reflections)= 0.0462( 4687)`
`S = 1.052` | `Npar= 275`

    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
    PLAT077_ALERT_4_C Unit-Cell Contains Non-integer Number of Atoms .     Please Check
    PLAT220_ALERT_2_C NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        3.1 Ratio
    PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.600         11 Report
                   -1  0  1,   1  0  1,   1  1  1,   0  2  1,   2  0  2,   0  1  2,
                    1  0  3,  -1  1  3,   0  1  3,  -2  4  3,   0  1  6,
    PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....          6 Note
                   -1  0  1,   0  2  1,   0  1  2,   1  0  3,  -1  1  3,   0  1  6,
    Alert level G
    PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          6 Note
    PLAT003_ALERT_2_G Number of Uiso or U(i,j)  Restrained non-H-Atoms         12 Report
    PLAT068_ALERT_1_G Reported F000 Differs from Calcd (or Missing)...     Please Check
    PLAT164_ALERT_4_G Nr. of Refined C-H H-Atoms in Heavy-Atom Struct.          1 Note
    PLAT171_ALERT_4_G The CIF-Embedded .res File Contains EADP Records          3 Report
    PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records          2 Report
    PLAT176_ALERT_4_G The CIF-Embedded .res File Contains SADI Records          1 Report
    PLAT177_ALERT_4_G The CIF-Embedded .res File Contains DELU Records          1 Report
    PLAT186_ALERT_4_G The CIF-Embedded .res File Contains ISOR Records          1 Report
    PLAT192_ALERT_3_G A Non-default DELU Restraint Value for First Par     0.0050 Report
    PLAT230_ALERT_2_G Hirshfeld Test Diff for    C1       --C6       .        6.0 s.u.
    PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Ru1      --Cl1      .        9.2 s.u.
    PLAT301_ALERT_3_G Main Residue  Disorder ..............(Resd    1)        22% Note
    PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd    2)       100% Note
    PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd    2)       0.58 Check
    PLAT432_ALERT_2_G Short Inter X...Y Contact  O2       ..C10      .       2.97 Ang.
                                             3/2-x,-1/2+y,3/2-z  =      2_646 Check
    PLAT432_ALERT_2_G Short Inter X...Y Contact  O2       ..C17      .       2.98 Ang.
                                                    2-x,1-y,2-z  =      3_767 Check
    PLAT432_ALERT_2_G Short Inter X...Y Contact  C14      ..C14      .       3.19 Ang.
                                                    2-x,1-y,2-z  =      3_767 Check
    PLAT432_ALERT_2_G Short Inter X...Y Contact  C20      ..C20      .       3.16 Ang.
                                                    1-x,1-y,2-z  =      3_667 Check
    PLAT790_ALERT_4_G Centre of Gravity not Within Unit-Cell: Resd.  #          2 Note
                  H2 O
    PLAT860_ALERT_3_G Number of Least-Squares Restraints .............        100 Note
    PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         20 Note
    PLAT933_ALERT_2_G Number of HKL-OMIT Records in Embedded .res File          1 Note
                   -2  4  3,
    PLAT941_ALERT_3_G Average HKL Measurement Multiplicity ...........        1.9 Low
    PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ...........      3.721 Note
                  Predicted wR2: Based on SigI**2  1.24 or SHELX Weight  4.39
    PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.         22 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
      26 ALERT level G = General information/check it is not something unexpected

       1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
      11 ALERT type 2 Indicator that the structure model may be wrong or deficient
       6 ALERT type 3 Indicator that the structure quality may be low
      11 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_7 - ellipsoid plot

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