# checkCIF (full publication check) running

Checking for embedded fcf data in CIF ...
Found embedded fcf data in CIF. Extracting fcf data from uploaded CIF, please wait . . . . . . . . . . . . .

# checkCIF/PLATON (full publication check)

Structure factors have been supplied for datablock(s) KL_05_015

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.

    No syntax errors found. CIF dictionary
    Please wait while processing ....  Interpreting this report

Structure factor report
Datablock: KL_05_015

`Bond precision:` | `C-C = 0.0104 A` | `Wavelength=0.71073`

`Cell:` | `a=29.9967(15)` | `b=29.9967(15)` | `c=80.651(4)`
| `alpha=90` | `beta=90` | `gamma=120`
`Temperature:` | `100 K` | `` | ``

`` | `Calculated` | `Reported`
`Volume` | `62847(7)` | `62847(7)`
`Space group` | `R -3 c` | `R -3 c :H`
`Hall group` | `-R 3 2"c` | `-R 3 2"c`
`Moiety formula` | `C234 H144 Cu12 N24 O96 [+ solvent]` | `C234 H144 Cu12 N24 O96`
`Sum formula` | `C234 H144 Cu12 N24 O96 [+ solvent]` | `C234 H144 Cu12 N24 O96`
`Mr` | `5590.33` | `5590.20`
`Dx,g cm-3` | `0.886` | `0.886`
`Z` | `6` | `6`
`Mu (mm-1)` | `0.654` | `0.654`
`F000` | `16992.0` | `16992.0`
`F000'` | `17023.64` | ``
`h,k,lmax` | `34,34,93` | `34,34,93`
`Nref` | `11511` | `11476`
`Tmin,Tmax` | `0.932,0.945` | `0.791,0.879`
`Tmin'` | `0.932` | ``

`Correction method= # Reported T Limits: Tmin=0.791 Tmax=0.879 AbsCorr = MULTI-SCAN` | ``

`Data completeness= 0.997` | `Theta(max)= 24.407`

`R(reflections)= 0.1300( 3632)` | `wR2(reflections)= 0.2922( 11476)`
`S = 1.044` | `Npar= 484`

    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 ..        32% Check
    PLAT420_ALERT_2_B D-H Bond Without Acceptor  O16      --H16A     .     Please Check
    PLAT420_ALERT_2_B D-H Bond Without Acceptor  O16      --H16B     .     Please Check
    Alert level C
    RINTA01_ALERT_3_C  The value of Rint is greater than 0.12
                Rint given   0.120
    THETM01_ALERT_3_C  The value of sine(theta_max)/wavelength is less than 0.590
                Calculated sin(theta_max)/wavelength =    0.5814
    PLAT023_ALERT_3_C Resolution (too) Low [sin(theta)/Lambda < 0.6]..       0.58 Ang-1
    PLAT082_ALERT_2_C High R1 Value ..................................       0.13 Report
    PLAT084_ALERT_3_C High wR2 Value (i.e. > 0.25) ...................       0.29 Report
    PLAT220_ALERT_2_C NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        4.3 Ratio
    PLAT220_ALERT_2_C NonSolvent   Resd 1  O   Ueq(max)/Ueq(min) Range        3.3 Ratio
    PLAT222_ALERT_3_C NonSolvent Resd 1  H   Uiso(max)/Uiso(min) Range        5.3 Ratio
    PLAT241_ALERT_2_C High  MainResAtom  Ueq as Compared to Neighbours         O2 Check
    And 10 other PLAT241 Alerts
    More ...PLAT241_ALERT_2_C High  MainResAtom  Ueq as Compared to Neighbours         C5 Check
    PLAT241_ALERT_2_C High  MainResAtom  Ueq as Compared to Neighbours        C14 Check
    PLAT241_ALERT_2_C High  MainResAtom  Ueq as Compared to Neighbours        C18 Check
    PLAT241_ALERT_2_C High  MainResAtom  Ueq as Compared to Neighbours        C20 Check
    PLAT241_ALERT_2_C High  MainResAtom  Ueq as Compared to Neighbours        C22 Check
    PLAT241_ALERT_2_C High  MainResAtom  Ueq as Compared to Neighbours        C26 Check
    PLAT241_ALERT_2_C High  MainResAtom  Ueq as Compared to Neighbours        C29 Check
    PLAT241_ALERT_2_C High  MainResAtom  Ueq as Compared to Neighbours        C34 Check
    PLAT241_ALERT_2_C High  MainResAtom  Ueq as Compared to Neighbours        C36 Check
    PLAT241_ALERT_2_C High  MainResAtom  Ueq as Compared to Neighbours        C37 Check
    PLAT242_ALERT_2_C Low   MainResAtom  Ueq as Compared to Neighbours        Cu1 Check
    And 10 other PLAT242 Alerts
    More ...PLAT242_ALERT_2_C Low   MainResAtom  Ueq as Compared to Neighbours        Cu2 Check
    PLAT242_ALERT_2_C Low   MainResAtom  Ueq as Compared to Neighbours         N1 Check
    PLAT242_ALERT_2_C Low   MainResAtom  Ueq as Compared to Neighbours         N4 Check
    PLAT242_ALERT_2_C Low   MainResAtom  Ueq as Compared to Neighbours         C4 Check
    PLAT242_ALERT_2_C Low   MainResAtom  Ueq as Compared to Neighbours        C19 Check
    PLAT242_ALERT_2_C Low   MainResAtom  Ueq as Compared to Neighbours        C21 Check
    PLAT242_ALERT_2_C Low   MainResAtom  Ueq as Compared to Neighbours        C23 Check
    PLAT242_ALERT_2_C Low   MainResAtom  Ueq as Compared to Neighbours        C27 Check
    PLAT242_ALERT_2_C Low   MainResAtom  Ueq as Compared to Neighbours        C30 Check
    PLAT242_ALERT_2_C Low   MainResAtom  Ueq as Compared to Neighbours        C31 Check
    PLAT260_ALERT_2_C Large Average Ueq of Residue Including       Cu1      0.183 Check
    PLAT334_ALERT_2_C Small <C-C> Benzene Dist.   C31      -C36      .       1.36 Ang.
    PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds ...............    0.01039 Ang.
    PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C1       - C2       .       1.53 Ang.
    PLAT411_ALERT_2_C Short Inter H...H Contact  H15      ..H15      .       2.11 Ang.
                                            4/3-x,2/3-x+y,1/6-z  =     17_654 Check
    PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ...    -64.230 Report
    And 2 other PLAT905 Alerts
    More ...PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ...     -6.767 Report
    PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ...     -0.357 Report
    PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.581         34 Report
                   -3  8  1, -11 11  2,  -4 12  2,  -7  8  3,  -1  4  4,   0  5  4,
                   -2  6  4, -10 13  4,  -5  6  7,  -8  9  7,  -2  5  8,  -1  5  9,
                   -3  6  9,  -2  7  9,  -6  9  9,  -4  4 10,  -2  6 10,  -1 10 10,
                   -1  3 11,  -4  6 11,  -4  5 12,   0  6 12,  -2  6 13,  -1  7 13,
                   -6 11 13,  -2  5 14,  -2  8 14,  -1  2 15,  -2  4 15,  -5  6 16,
                       (    4 More NOT listed: see .ckf listing file)
    PLAT934_ALERT_3_C Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          1 Check
                    0  4  8,
    Alert level G
    PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite         30 Note
    PLAT003_ALERT_2_G Number of Uiso or U(i,j)  Restrained non-H-Atoms         58 Report
    PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms ..............          2 Report
                  H16A    H16B
    PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT  Unusually Large    1500.00 Why ?
    PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C25              4.71 Check
    And 13 other PLAT160 Alerts
    More ...PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C26              4.37 Check
    PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C27              5.38 Check
    PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C28              4.03 Check
    PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C29              3.23 Check
    PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C32              4.03 Check
    PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C33              4.03 Check
    PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C35              3.36 Check
    PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C36              3.70 Check
    PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for N2               3.07 Check
    PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for N3               3.07 Check
    PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for N1               4.37 Check
    PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for O9               4.03 Check
    PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for O10              4.03 Check
    PLAT171_ALERT_4_G The CIF-Embedded .res File Contains EADP Records          1 Report
    PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records          3 Report
    PLAT174_ALERT_4_G The CIF-Embedded .res File Contains FLAT Records          5 Report
    PLAT175_ALERT_4_G The CIF-Embedded .res File Contains SAME Records          3 Report
    PLAT176_ALERT_4_G The CIF-Embedded .res File Contains SADI Records          3 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     0.0010 Report
    And 2 other PLAT188 Alerts
    More ...PLAT188_ALERT_3_G A Non-default SIMU Restraint Value has been used     0.0010 Report
    PLAT188_ALERT_3_G A Non-default SIMU Restraint Value has been used     0.0010 Report
    PLAT191_ALERT_3_G A Non-default SADI Restraint Value has been used     0.0050 Report
    And 2 other PLAT191 Alerts
    More ...PLAT191_ALERT_3_G A Non-default SADI Restraint Value has been used     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     0.0003 Report
    PLAT371_ALERT_2_G Long   C(sp2)-C(sp1) Bond  C4       - C8       .       1.44 Ang.
    PLAT371_ALERT_2_G Long   C(sp2)-C(sp1) Bond  C12      - C16      .       1.46 Ang.
    PLAT380_ALERT_4_G Incorrectly? Oriented X(sp2)-Methyl Moiety .....        C38 Check
    PLAT380_ALERT_4_G Incorrectly? Oriented X(sp2)-Methyl Moiety .....        C39 Check
    PLAT606_ALERT_4_G Solvent Accessible VOID(S) in  Crystal Structure          ! Info
    PLAT760_ALERT_1_G CIF Contains no Torsion Angles .................          ? Info
    PLAT796_ALERT_4_G O-Atom in CIF Coordinate List Out-of-Sequence ..         O1 Note
    PLAT797_ALERT_4_G N-Atom in CIF Coordinate List Out-of-Sequence ..         N1 Note
    PLAT860_ALERT_3_G Number of Least-Squares Restraints .............        446 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]=       1.28 Note
                    0  1  2,
    PLAT913_ALERT_3_G Missing # of Very Strong Reflections in FCF ....          1 Note
                    0  1  2,
    PLAT933_ALERT_2_G Number of HKL-OMIT Records in Embedded .res File         34 Note
                   -2  6 13,  -1  4  4,  -2  6 10,  -2  6  4,  -1  5  9,  -1  7 13,
                   -2  7  9,  -1  2 15,  -5  6  7,  -7  9 23,  -4  5 12,  -6 11 13,
                   -5  6 16,  -5  7 27,  -4 12  2,   0  5  4,  -2  8 14,  -2  4 15,
                  -10 13  4,  -4  4 10,  -1  3 11,   0  6 12,  -2  5  8,  -4  6 11,
                   -7  8  3,  -3  6  9,  -3  8  1,  -6  9  9,   0  0 18,  -2  9 19,
                   -1 10 10,  -2  5 14,  -8  9  7, -11 11  2,
    PLAT941_ALERT_3_G Average HKL Measurement Multiplicity ...........        1.9 Low
    PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ...........      3.390 Note
                  Predicted wR2: Based on SigI**2  8.62 or SHELX Weight 27.99 Note
    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
       3 ALERT level B = A potentially serious problem, consider carefully
      40 ALERT level C = Check. Ensure it is not caused by an omission or oversight
      49 ALERT level G = General information/check it is not something unexpected

       1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
      38 ALERT type 2 Indicator that the structure model may be wrong or deficient
      23 ALERT type 3 Indicator that the structure quality may be low
      28 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 KL_05_015 - ellipsoid plot

Download CIF editor (publCIF) from the IUCr
Download CIF editor (enCIFer) from the CCDC
Test a new CIF entry