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# checkCIF/PLATON (full publication check)

Structure factors have been supplied for datablock(s) DZ1044

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: DZ1044

`Bond precision:` | `C-C = 0.0103 A` | `Wavelength=0.71073`

`Cell:` | `a=26.128(5)` | `b=19.281(5)` | `c=28.407(5)`
| `alpha=90` | `beta=102.865(5)` | `gamma=90`
`Temperature:` | `100 K` | `` | ``

`` | `Calculated` | `Reported`
`Volume` | `13952(5)` | `13951(5)`
`Space group` | `P 21/c` | `P 21/c`
`Hall group` | `-P 2ybc` | `-P 2ybc`
`Moiety formula` | `C114 H102 Co6 Fe3 N12 P6 Se8 [+ solvent]` | `C114 H102 Co6 Fe3 N12 P6 Se8`
`Sum formula` | `C114 H102 Co6 Fe3 N12 P6 Se8 [+ solvent]` | `C114 H102 Co6 Fe3 N12 P6 Se8`
`Mr` | `2978.71` | `2978.70`
`Dx,g cm-3` | `1.418` | `1.418`
`Z` | `4` | `4`
`Mu (mm-1)` | `3.196` | `3.196`
`F000` | `5888.0` | `5888.0`
`F000'` | `5901.40` | ``
`h,k,lmax` | `31,22,33` | `31,22,33`
`Nref` | `24647` | `24629`
`Tmin,Tmax` | `0.590,0.750` | `0.424,0.739`
`Tmin'` | `0.475` | ``

`Correction method= # Reported T Limits: Tmin=0.424 Tmax=0.739 AbsCorr = MULTI-SCAN` | ``

`Data completeness= 0.999` | `Theta(max)= 25.028`

`R(reflections)= 0.0697( 8939)` | `wR2(reflections)= 0.1918( 24629)`
`S = 0.835` | `Npar= 1395`

    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 B
    PLAT026_ALERT_3_B Ratio Observed / Unique Reflections (too) Low ..        36% Check
    Alert level C
    RINTA01_ALERT_3_C  The value of Rint is greater than 0.12
                Rint given   0.158
    PLAT147_ALERT_1_C s.u. on Symmetry Constrained Cell Angle(s) .....     Please Check
    PLAT220_ALERT_2_C NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        3.7 Ratio
    PLAT220_ALERT_2_C NonSolvent   Resd 1  N   Ueq(max)/Ueq(min) Range        3.1 Ratio
    PLAT222_ALERT_3_C NonSolvent Resd 1  H   Uiso(max)/Uiso(min) Range        4.3 Ratio
    PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Se6      --Fe3      .        9.4 s.u.
    PLAT241_ALERT_2_C High  MainResAtom  Ueq as Compared to Neighbours         C3 Check
    And 6 other PLAT241 Alerts
    More ...PLAT241_ALERT_2_C High  MainResAtom  Ueq as Compared to Neighbours         C9 Check
    PLAT241_ALERT_2_C High  MainResAtom  Ueq as Compared to Neighbours        C30 Check
    PLAT241_ALERT_2_C High  MainResAtom  Ueq as Compared to Neighbours        C41 Check
    PLAT241_ALERT_2_C High  MainResAtom  Ueq as Compared to Neighbours        C91 Check
    PLAT241_ALERT_2_C High  MainResAtom  Ueq as Compared to Neighbours        C93 Check
    PLAT241_ALERT_2_C High  MainResAtom  Ueq as Compared to Neighbours        C94 Check
    PLAT242_ALERT_2_C Low   MainResAtom  Ueq as Compared to Neighbours        C89 Check
    PLAT242_ALERT_2_C Low   MainResAtom  Ueq as Compared to Neighbours        C92 Check
    PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds ...............    0.01028 Ang.
    PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ...    -21.603 Report
    PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ...     -1.260 Report
    PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.595         12 Report
                    0  2  0,   2  1  0,   1  2  1,   3  1  1,   3  4  1,  -3  3  2,
                   -2  1  2,  -1  2  2,   3  3  2,   0  3  3,  -2  3  4,  -2  3 17,
    PLAT977_ALERT_2_C Check Negative Difference Density on H57A      .      -0.33 eA-3
    Alert level G
    PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite        168 Note
    PLAT003_ALERT_2_G Number of Uiso or U(i,j)  Restrained non-H-Atoms        165 Report
    PLAT020_ALERT_3_G The Value of Rint is Greater Than 0.12 .........      0.158 Report
    PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records          3 Report
    PLAT175_ALERT_4_G The CIF-Embedded .res File Contains SAME Records         10 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
    PLAT178_ALERT_4_G The CIF-Embedded .res File Contains SIMU Records          3 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     0.0050 Report
    And 2 other PLAT188 Alerts
    More ...PLAT188_ALERT_3_G A Non-default SIMU Restraint Value has been used     0.0050 Report
    PLAT188_ALERT_3_G A Non-default SIMU Restraint Value has been used     0.0050 Report
    PLAT189_ALERT_3_G A Non-default SAME Restraint Value for First Par     0.0050 Report
    And 2 other PLAT189 Alerts
    More ...PLAT189_ALERT_3_G A Non-default SAME Restraint Value for First Par     0.0050 Report
    PLAT189_ALERT_3_G A Non-default SAME Restraint Value for First Par     0.0050 Report
    PLAT191_ALERT_3_G A Non-default SADI Restraint Value has been used     0.0050 Report
    PLAT192_ALERT_3_G A Non-default DELU Restraint Value for First Par     0.0050 Report
    PLAT301_ALERT_3_G Main Residue  Disorder ..............(Resd    1)        23% Note
    PLAT380_ALERT_4_G Incorrectly? Oriented X(sp2)-Methyl Moiety .....       C138 Check
    PLAT410_ALERT_2_G Short Intra H...H Contact  H94      ..H213     .       1.98 Ang.
                                                          x,y,z  =      1_555 Check
    PLAT432_ALERT_2_G Short Inter X...Y Contact  N9       ..C95      .       2.99 Ang.
                                                  x,3/2-y,1/2+z  =      4_576 Check
    PLAT606_ALERT_4_G Solvent Accessible VOID(S) in  Crystal Structure          ! Info
    PLAT760_ALERT_1_G CIF Contains no Torsion Angles .................          ? Info
    PLAT795_ALERT_4_G C-Atom in CIF Coordinate List Out-of-Sequence ..        C39 Note
    PLAT860_ALERT_3_G Number of Least-Squares Restraints .............       2636 Note
    PLAT869_ALERT_4_G ALERTS Related to the Use of SQUEEZE  Suppressed          ! Info
    PLAT910_ALERT_3_G Missing FCF Reflection(s) Below Theta(Min)[Deg]=       1.32 Note
                    1  0  0,   0  1  1,
    PLAT933_ALERT_2_G Number of HKL-OMIT Records in Embedded .res File         13 Note
                    1  0  0,   0  1  1,   3  1  1,   1  2  1,   2  1  0,  -1  2  2,
                    3  3  2,  -2  1  2,  -2  3  4,   3  4  1,  -3  3  2,   0  2  0,
                    0  3  3,
    PLAT941_ALERT_3_G Average HKL Measurement Multiplicity ...........        2.0 Low
    PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ...........      1.005 Note
                  Predicted wR2: Based on SigI**2 19.09 or SHELX Weight 22.97
    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
       1 ALERT level B = A potentially serious problem, consider carefully
      20 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

       2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
      19 ALERT type 2 Indicator that the structure model may be wrong or deficient
      20 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 15/01/2026; check.def file version of 02/01/2026

Datablock DZ1044 - ellipsoid plot

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