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# checkCIF/PLATON (full publication check)

Structure factors have been supplied for datablock(s) MD_02

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_02

`Bond precision:` | `C-C = 0.0068 A` | `Wavelength=0.71073`

`Cell:` | `a=13.4419(7)` | `b=23.6993(13)` | `c=16.1816(9)`
| `alpha=90` | `beta=99.388(3)` | `gamma=90`
`Temperature:` | `100 K` | `` | ``

`` | `Calculated` | `Reported`
`Volume` | `5085.8(5)` | `5085.8(5)`
`Space group` | `P 21/c` | `P 21/c`
`Hall group` | `-P 2ybc` | `-P 2ybc`
`Moiety formula` | `C48 H38 N4 O Zn, 0.5(C12 H24 O6), C6 H14` | `C48 H38 N4 O Zn, 0.5(C12 H24 O6), C6 H14`
`Sum formula` | `C60 H64 N4 O4 Zn` | `C60 H64 N4 O4 Zn`
`Mr` | `970.54` | `970.52`
`Dx,g cm-3` | `1.268` | `1.268`
`Z` | `4` | `4`
`Mu (mm-1)` | `0.535` | `0.535`
`F000` | `2056.0` | `2056.0`
`F000'` | `2057.84` | ``
`h,k,lmax` | `16,28,19` | `16,28,19`
`Nref` | `9321` | `9286`
`Tmin,Tmax` | `0.947,0.957` | `0.735,0.888`
`Tmin'` | `0.909` | ``

`Correction method= # Reported T Limits: Tmin=0.735 Tmax=0.888 AbsCorr = MULTI-SCAN` | ``

`Data completeness= 0.996` | `Theta(max)= 25.350`

`R(reflections)= 0.0694( 7337)` | `wR2(reflections)= 0.1906( 9286)`
`S = 1.084` | `Npar= 682`

    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
    PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.28 Report
    PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds ...............    0.00684 Ang.
    PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ......      2.154 Check
    PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.600         35 Report
                   -2  5  3,   2  5  4,   0  7  4,   3  7  4,   2 12  4,  -1  1  5,
                   -2  2  5,  -3  0  6,   0  0  6,  -4  3  6,  -3  1  7,  -2  0  8,
                    6  0  8,  -1  1  8,  -3  1  9,  -3  0 10,  -4  4 10,  -9  0 12,
                   -4  0 12,  -6  2 12,  -2  5 12,  -6  6 12,  -5  1 13,  -9  3 13,
                   -5  4 13,  -4  1 14,  -2 10 17,  -8  0 18,  -7  0 18,  -5  2 18,
                       (    5 More Missing: see the .ckf listing file)
    PLAT977_ALERT_2_C Check Negative Difference Density on H60B      .      -0.36 eA-3
    Alert level G
    PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite         12 Note
    PLAT003_ALERT_2_G Number of Uiso or U(i,j)  Restrained non-H-Atoms         12 Report
    PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms ..............          2 Report
                  H4A     H4B
    PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT  Unusually Large      24.01 Why ?
    PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records          1 Report
    PLAT175_ALERT_4_G The CIF-Embedded .res File Contains SAME Records          2 Report
    PLAT178_ALERT_4_G The CIF-Embedded .res File Contains SIMU Records          1 Report
    PLAT188_ALERT_3_G A Non-default SIMU Restraint Value has been used     0.0100 Report
    PLAT189_ALERT_3_G A Non-default SAME Restraint Value for First Par     0.0050 Report
    PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd    3)       100% Note
    PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd    4)       100% Note
    PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd    3)      17.24 Check
    PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd    4)       2.76 Check
    PLAT398_ALERT_2_G Deviating  C-O-C   Angle From 120 for O3       .      109.8 Degree
    PLAT480_ALERT_4_G Long H...A H-Bond Reported H4B      ..O2       .       2.61 Ang.
    PLAT794_ALERT_5_G Tentative Bond Valency for Zn1       (II)      .       1.90 Info
    PLAT802_ALERT_4_G CIF Input Record(s) with more than 80 Characters          1 Info
    PLAT860_ALERT_3_G Number of Least-Squares Restraints .............        172 Note
    PLAT933_ALERT_2_G Number of HKL-OMIT Records in Embedded .res File         11 Note
                   -3  0  6,  -4  3  6,  -6  2 12,  -4  4 10,   0  7  4,  -2  2  5,
                   -9  3 13,  -5  1 13,  -5  4 13,  -3  1  9,  -3  1  7,
    PLAT941_ALERT_3_G Average HKL Measurement Multiplicity ...........        2.0 Low
    PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ...........      4.478 Note
                  Predicted wR2: Based on SigI**2  4.26 or SHELX Weight 17.58
    PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          2 Info
       0 ALERT level A = Most likely a serious problem - resolve or explain
       0 ALERT level B = A potentially serious problem, consider carefully
       5 ALERT level C = Check. Ensure it is not caused by an omission or oversight
      22 ALERT level G = General information/check it is not something unexpected

       0 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
       7 ALERT type 3 Indicator that the structure quality may be low
       9 ALERT type 4 Improvement, methodology, query or suggestion
       3 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_02 - ellipsoid plot

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