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# checkCIF/PLATON (full publication check)

Structure factors have been supplied for datablock(s) Rymmai_EKR_AP_2

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_AP_2

`Bond precision:` | `C-C = 0.0132 A` | `Wavelength=0.71073`

`Cell:` | `a=32.828(3)` | `b=11.6170(9)` | `c=21.8691(18)`
| `alpha=90` | `beta=130.509(3)` | `gamma=90`
`Temperature:` | `100 K` | `` | ``

`` | `Calculated` | `Reported`
`Volume` | `6341.0(10)` | `6341.0(9)`
`Space group` | `C 2/c` | `C 2/c`
`Hall group` | `-C 2yc` | `-C 2yc`
`Moiety formula` | `2(C31 H28 N4 P Ru S), C H2 Cl2, 2(Cl), 2(H2 O)` | `2(C31 H28 N4 P Ru S), C H2 Cl2, 2(Cl), 2(H2 O)`
`Sum formula` | `C63 H62 Cl4 N8 O2 P2 Ru2 S2` | `C63 H62 Cl4 N8 O2 P2 Ru2 S2`
`Mr` | `1433.21` | `1433.20`
`Dx,g cm-3` | `1.501` | `1.501`
`Z` | `4` | `4`
`Mu (mm-1)` | `0.811` | `0.811`
`F000` | `2920.0` | `2920.0`
`F000'` | `2914.82` | ``
`h,k,lmax` | `44,15,29` | `43,15,29`
`Nref` | `8089` | `7964`
`Tmin,Tmax` | `0.848,0.900` | `0.626,0.746`
`Tmin'` | `0.784` | ``

`Correction method= # Reported T Limits: Tmin=0.626 Tmax=0.746 AbsCorr = MULTI-SCAN` | ``

`Data completeness= 0.985` | `Theta(max)= 28.566`

`R(reflections)= 0.1221( 6433)` | `wR2(reflections)= 0.2904( 7964)`
`S = 1.151` | `Npar= 394`

    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
    PLAT082_ALERT_2_C High R1 Value ..................................       0.12 Report
    PLAT084_ALERT_3_C High wR2 Value (i.e. > 0.25) ...................       0.29 Report
    PLAT250_ALERT_2_C Large U3/U1 Ratio for <U(i,j)> Tensor(Resd    1)        2.2 Note
    PLAT260_ALERT_2_C Large Average Ueq of Residue Including       Cl2      0.152 Check
    PLAT260_ALERT_2_C Large Average Ueq of Residue Including        O1      0.114 Check
    PLAT342_ALERT_3_C Low Bond Precision on  C-C Bonds ...............    0.01321 Ang.
    PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ......     13.543 Check
    And 2 other PLAT906 Alerts
    More ...PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ......      2.907 Check
    PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ......      2.047 Check
    PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.600         18 Report
                    4  0  0,  14  2  0,  17  1  2,  18  4  3,  20  2  4,  17  7  5,
                   21  3  5,   6  2  6,  16  4  7,   6  2 10,  10  2 10,  14  2 10,
                    3  3 11,   0  4 13,   7  3 13,  10  2 14,   3  3 15,   7  3 15,
    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         19 Report
    PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms ..............          6 Report
                  H1      H3A     H4A     H4B     H1O     H1P
    PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT  Unusually Large     413.45 Why ?
    PLAT128_ALERT_4_G Alternate Setting for Input Space-group     C2/c       I2/a Note
    PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records          5 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
    PLAT299_ALERT_4_G Atom Site Occupancy Constrained at .............        0.5 Check
                  C20     C20B    C21     C21B    C22     C22B    C23     C23B
                  C24     C24B    C25     C25B    H21     H21B    H22     H22B
                  H23     H23B    H24     H24B    H25     H25B    Cl2     Cl3
                  C32     H32A    H32B
    PLAT301_ALERT_3_G Main Residue  Disorder ..............(Resd    1)        16% 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)       2.50 Check
    PLAT480_ALERT_4_G Long H...A H-Bond Reported H21B     ..CL1      .       2.88 Ang.
    PLAT480_ALERT_4_G Long H...A H-Bond Reported H4A      ..CL1      .       2.90 Ang.
    PLAT484_ALERT_4_G Round D-H..A Angle Rep for C21B     ..CL1      .        141 Degree
    And 6 other PLAT484 Alerts
    More ...PLAT484_ALERT_4_G Round D-H..A Angle Rep for C31      ..S1       .        113 Degree
    PLAT484_ALERT_4_G Round D-H..A Angle Rep for N1       ..CL1      .        171 Degree
    PLAT484_ALERT_4_G Round D-H..A Angle Rep for N3       ..CL1      .        145 Degree
    PLAT484_ALERT_4_G Round D-H..A Angle Rep for N4       ..CL1      .        143 Degree
    PLAT484_ALERT_4_G Round D-H..A Angle Rep for N4       ..O1       .        147 Degree
    PLAT484_ALERT_4_G Round D-H..A Angle Rep for N4       ..O1       .        162 Degree
    PLAT722_ALERT_1_G Angle   Calc      111.00, Rep      112.10 Dev...       1.10 Degree
                  CL3     -C32     -H32A       1_555  1_555  1_555     #  179 Check
    PLAT789_ALERT_4_G Atoms with Negative _atom_site_disorder_group  #          5 Check
    PLAT822_ALERT_4_G CIF-embedded .res Contains Negative PART Numbers          1 Check
    PLAT860_ALERT_3_G Number of Least-Squares Restraints .............        146 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        105 Note
    PLAT933_ALERT_2_G Number of HKL-OMIT Records in Embedded .res File         18 Note
                    6  2 10,   3  3 11,  10  2 10,   3  3 15,  14  2 10,  14  2  0,
                    7  3 13,  21  3  5,   0  4 13,   6  2  6,  16  4  7,  17  1  2,
                   18  4  3,   7  3 15,   4  0  0,  17  7  5,  10  2 14,  20  2  4,
    PLAT941_ALERT_3_G Average HKL Measurement Multiplicity ...........        3.8 Low
    PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ...........      5.854 Note
                  Predicted wR2: Based on SigI**2  4.96 or SHELX Weight 25.22 Note
       0 ALERT level A = Most likely a serious problem - resolve or explain
       0 ALERT level B = A potentially serious problem, consider carefully
      10 ALERT level C = Check. Ensure it is not caused by an omission or oversight
      31 ALERT level G = General information/check it is not something unexpected

       1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
       8 ALERT type 2 Indicator that the structure model may be wrong or deficient
      10 ALERT type 3 Indicator that the structure quality may be low
      20 ALERT type 4 Improvement, methodology, query or suggestion
       2 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 23/04/2026; check.def file version of 30/03/2026

Datablock Rymmai_EKR_AP_2 - ellipsoid plot

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