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# checkCIF/PLATON (full publication check)

Structure factors have been supplied for datablock(s) MD_01

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: MD_01

`Bond precision:` | `C-C = 0.0042 A` | `Wavelength=0.71073`

`Cell:` | `a=14.0879(9)` | `b=8.5470(5)` | `c=15.5807(9)`
| `alpha=90` | `beta=95.851(4)` | `gamma=90`
`Temperature:` | `100 K` | `` | ``

`` | `Calculated` | `Reported`
`Volume` | `1866.29(19)` | `1866.29(19)`
`Space group` | `P 21/c` | `P 21/c`
`Hall group` | `-P 2ybc` | `-P 2ybc`
`Moiety formula` | `C48 H36 N4 Zn` | `C48 H36 N4 Zn`
`Sum formula` | `C48 H36 N4 Zn` | `C48 H36 N4 Zn`
`Mr` | `734.20` | `734.18`
`Dx,g cm-3` | `1.306` | `1.306`
`Z` | `2` | `2`
`Mu (mm-1)` | `0.698` | `0.698`
`F000` | `764.0` | `764.0`
`F000'` | `764.79` | ``
`h,k,lmax` | `17,10,18` | `16,10,18`
`Nref` | `3446` | `3436`
`Tmin,Tmax` | `0.949,0.970` | `0.843,0.942`
`Tmin'` | `0.928` | ``

`Correction method= # Reported T Limits: Tmin=0.843 Tmax=0.942 AbsCorr = MULTI-SCAN` | ``

`Data completeness= 0.997` | `Theta(max)= 25.413`

`R(reflections)= 0.0410( 2560)` | `wR2(reflections)= 0.1144( 3436)`
`S = 1.036` | `Npar= 243`

    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
    PLAT220_ALERT_2_C NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        3.5 Ratio
    PLAT250_ALERT_2_C Large U3/U1 Ratio for <U(i,j)> Tensor(Resd    1)        2.9 Note
    PLAT601_ALERT_2_C Unit-Cell Contains Solvent Accessible VOIDS .LE.         90 Ang**3
    PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ...     -1.609 Report
    Alert level G
    PLAT794_ALERT_5_G Tentative Bond Valency for Zn1       (II)      .       1.70 Info
    PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600          7 Note
    PLAT933_ALERT_2_G Number of HKL-OMIT Records in Embedded .res File          1 Note
                    2  0  0,
    PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ...........      3.948 Note
                  Predicted wR2: Based on SigI**2  2.90 or SHELX Weight 11.04
    PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          6 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
       5 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
       1 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 26/09/2025; check.def file version of 20/09/2025

Datablock MD_01 - ellipsoid plot

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