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# checkCIF/PLATON (full publication check)

Structure factors have been supplied for datablock(s) Mani_RTE

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: Mani_RTE

`Bond precision:` | `C-C = 0.0066 A` | `Wavelength=0.71073`

`Cell:` | `a=11.5678(17)` | `b=12.7203(17)` | `c=13.5727(18)`
| `alpha=67.309(7)` | `beta=85.481(8)` | `gamma=85.821(9)`
`Temperature:` | `100 K` | `` | ``

`` | `Calculated` | `Reported`
`Volume` | `1834.9(4)` | `1834.9(4)`
`Space group` | `P -1` | `P -1`
`Hall group` | `-P 1` | `-P 1`
`Moiety formula` | `C45 H41 N5 O2` | `C45 H41 N5 O2`
`Sum formula` | `C45 H41 N5 O2` | `C45 H41 N5 O2`
`Mr` | `683.83` | `683.83`
`Dx,g cm-3` | `1.238` | `1.238`
`Z` | `2` | `2`
`Mu (mm-1)` | `0.077` | `0.077`
`F000` | `724.0` | `724.0`
`F000'` | `724.27` | ``
`h,k,lmax` | `14,15,16` | `13,15,16`
`Nref` | `6887` | `6793`
`Tmin,Tmax` | `0.995,0.997` | `0.794,0.942`
`Tmin'` | `0.993` | ``

`Correction method= # Reported T Limits: Tmin=0.794 Tmax=0.942 AbsCorr = MULTI-SCAN` | ``

`Data completeness= 0.986` | `Theta(max)= 25.576`

`R(reflections)= 0.0694( 2357)` | `wR2(reflections)= 0.1756( 6793)`
`S = 0.869` | `Npar= 518`

    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 ..        35% Check
    Alert level C
    RINTA01_ALERT_3_C  The value of Rint is greater than 0.12
                Rint given   0.141
    PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds ...............    0.00661 Ang.
    PLAT420_ALERT_2_C D-H Bond Without Acceptor  N1       --H1       .     Please Check
    PLAT420_ALERT_2_C D-H Bond Without Acceptor  N2       --H2       .     Please Check
    PLAT601_ALERT_2_C Unit-Cell Contains Solvent Accessible VOIDS .LE.         40 Ang**3
    PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ......     17.829 Check
    PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ......      2.593 Check
    Alert level G
    PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite         18 Note
    PLAT003_ALERT_2_G Number of Uiso or U(i,j)  Restrained non-H-Atoms         18 Report
    PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms ..............          2 Report
                  H1      H2
    PLAT020_ALERT_3_G The Value of Rint is Greater Than 0.12 .........      0.141 Report
    PLAT175_ALERT_4_G The CIF-Embedded .res File Contains SAME Records          1 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
    PLAT301_ALERT_3_G Main Residue  Disorder ..............(Resd    1)        15% Note
    PLAT411_ALERT_2_G Short Inter H...H Contact  H3B      ..H29      .       2.14 Ang.
                                                       -1+x,y,z  =      1_455 Check
    PLAT797_ALERT_4_G N-Atom in CIF Coordinate List Out-of-Sequence ..         N3 Note
    PLAT860_ALERT_3_G Number of Least-Squares Restraints .............        292 Note
    PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         88 Note
    PLAT941_ALERT_3_G Average HKL Measurement Multiplicity ...........        1.9 Low
    PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ...........      1.749 Note
                  Predicted wR2: Based on SigI**2 10.04 or SHELX Weight 20.20
    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
       7 ALERT level C = Check. Ensure it is not caused by an omission or oversight
      15 ALERT level G = General information/check it is not something unexpected

       0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
       7 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
       4 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 15/01/2026; check.def file version of 02/01/2026

Datablock Mani_RTE - ellipsoid plot

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