# 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_04_122

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_04_122

`Bond precision:` | `C-C = 0.0672 A` | `Wavelength=0.71073`

`Cell:` | `a=31.16(4)` | `b=31.16(4)` | `c=76.61(11)`
| `alpha=90` | `beta=90` | `gamma=120`
`Temperature:` | `100 K` | `` | ``

`` | `Calculated` | `Reported`
`Volume` | `64419(190)` | `64430.000(2)`
`Space group` | `R -3 c` | `R -3 c :H`
`Hall group` | `-R 3 2"c` | `-R 3 2"c`
`Moiety formula` | `C258 H186 Cu12 N6 O78 [+ solvent]` | `C258 H186 Cu12 N6 O78`
`Sum formula` | `C258 H186 Cu12 N6 O78 [+ solvent]` | `C258 H186 Cu12 N6 O78`
`Mr` | `5380.73` | `5380.60`
`Dx,g cm-3` | `0.832` | `0.832`
`Z` | `6` | `6`
`Mu (mm-1)` | `0.632` | `0.632`
`F000` | `16488.0` | `16488.0`
`F000'` | `16518.83` | ``
`h,k,lmax` | `22,22,55` | `22,22,55`
`Nref` | `2875` | `2517`
`Tmin,Tmax` | `0.963,0.969` | `0.596,0.928`
`Tmin'` | `0.963` | ``

`Correction method= # Reported T Limits: Tmin=0.596 Tmax=0.928 AbsCorr = MULTI-SCAN` | ``

`Data completeness= 0.875` | `Theta(max)= 14.936`

`R(reflections)= 0.1003( 550)` | `wR2(reflections)= 0.3029( 2517)`
`S = 0.781` | `Npar= 475`

    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 A
    RINTA01_ALERT_3_A  The value of Rint is greater than 0.25
                Rint given   0.451

| Author Response: A very small crystal diffracting poorly. Despice prolonged exposure per frame, no reflections found beyond a resolution of 1.5 Angstr.

    THETM01_ALERT_3_A  The value of sine(theta_max)/wavelength is less than 0.550
                Calculated sin(theta_max)/wavelength =    0.3626
    PLAT020_ALERT_3_A The Value of Rint is Greater Than 0.12 .........      0.451 Report

| Author Response: see above

    PLAT023_ALERT_3_A Resolution (too) Low [sin(theta)/Lambda < 0.6]..       0.36 Ang-1

| Author Response: see above

    PLAT026_ALERT_3_A Ratio Observed / Unique Reflections (too) Low ..        22% Check

| Author Response: see above

    PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full value Low .      0.875 Why?

| Author Response: see above

    PLAT088_ALERT_3_A Poor Data / Parameter Ratio ....................       5.30 Note

| Author Response: see above

    Alert level B
    PLAT341_ALERT_3_B Low Bond Precision on  C-C Bonds ...............    0.06721 Ang.
    PLAT420_ALERT_2_B D-H Bond Without Acceptor  O13      --H13A     .     Please Check
    PLAT420_ALERT_2_B D-H Bond Without Acceptor  O13      --H13B     .     Please Check
    PLAT911_ALERT_3_B Missing FCF Refl Between Thmin & STh/L=    0.363        356 Report
                   -1 20  0,  -2  6  1,  -6  8  1,  -4 10  1,  -8 12  1,  -2 12  1,
                  -12 14  1,  -6 14  1, -10 16  1,  -4 16  1, -14 18  1,  -8 18  1,
                   -2 18  1, -18 20  1, -12 20  1,  -6 20  1, -10 22  1,  -7 22  1,
                    0  4  2,  -4 21  2, -15 22  2,  -2  4  3,  -4  8  3,  -8 10  3,
                   -2 10  3,  -6 12  3, -10 14  3,  -4 14  3, -14 16  3,  -8 16  3,
                       (  326 More NOT listed: see .ckf listing file)
    Alert level C
    GOODF01_ALERT_2_C  The least squares goodness of fit parameter lies
                outside the range 0.80 <> 2.00
                Goodness of fit given =      0.781
    PLAT084_ALERT_3_C High wR2 Value (i.e. > 0.25) ...................       0.30 Report
    PLAT148_ALERT_3_C s.u. on the      a    - Axis is (Too) Large ....      0.040 Ang.
    PLAT148_ALERT_3_C s.u. on the      c    - Axis is (Too) Large ....      0.110 Ang.
    PLAT241_ALERT_2_C High  MainResAtom  Ueq as Compared to Neighbours        O12 Check
    PLAT241_ALERT_2_C High  MainResAtom  Ueq as Compared to Neighbours         C9 Check
    PLAT242_ALERT_2_C Low   MainResAtom  Ueq as Compared to Neighbours        Cu1 Check
    PLAT242_ALERT_2_C Low   MainResAtom  Ueq as Compared to Neighbours        Cu2 Check
    PLAT260_ALERT_2_C Large Average Ueq of Residue Including       Cu1      0.178 Check
    PLAT309_ALERT_2_C Single Bonded Oxygen (C-O > 1.3 Ang) ...........         O6 Check
    PLAT309_ALERT_2_C Single Bonded Oxygen (C-O > 1.3 Ang) ...........         O7 Check
    PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C35      - C39      .       1.53 Ang.
    PLAT410_ALERT_2_C Short Intra H...H Contact  H7       ..H9B      .       1.94 Ang.
                                                          x,y,z  =      1_555 Check
    PLAT411_ALERT_2_C Short Inter H...H Contact  H5       ..H29      .       2.13 Ang.
                                                    1+y,x,3/2-z  =      3_656 Check
    PLAT721_ALERT_1_C Bond    Calc    1.37(11), Rep     1.39000 Dev...       0.02 Ang.
                  C12      -C13             1_555   1_555 ........     #   31 Check
    PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ...    -64.511 Report
    And 2 other PLAT905 Alerts
    More ...PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ...    -12.564 Report
    PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ...     -1.132 Report
    Alert level G
    PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite         17 Note
    PLAT003_ALERT_2_G Number of Uiso or U(i,j)  Restrained non-H-Atoms         57 Report
    PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms ..............          2 Report
                  H13A    H13B
    PLAT072_ALERT_2_G SHELXL First  Parameter in WGHT  Unusually Large       0.12 Report
    PLAT152_ALERT_1_G The Supplied and Calc. Volume s.u. Differ by ...     189998 Units
    PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records          2 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
    PLAT186_ALERT_4_G The CIF-Embedded .res File Contains ISOR Records          1 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     0.0020 Report
    PLAT333_ALERT_2_G Large Aver C6-Ring C-C Dist C12      -C22      .       1.45 Ang.
    PLAT371_ALERT_2_G Long   C(sp2)-C(sp1) Bond  C27      - C31      .       1.54 Ang.
    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 ..        C20 Note
    PLAT860_ALERT_3_G Number of Least-Squares Restraints .............        494 Note
    PLAT869_ALERT_4_G ALERTS Related to the Use of SQUEEZE  Suppressed          ! Info
    PLAT908_ALERT_2_G Max. Perc. Data with I > 2*s(I) per Res.Shell .      32.61% Note
    PLAT910_ALERT_3_G Missing FCF Reflection(s) Below Theta(Min)[Deg]=       1.30 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          2 Note
                   -2  2  8,   0  4  2,
    PLAT941_ALERT_3_G Average HKL Measurement Multiplicity ...........        1.9 Low
    PLAT955_ALERT_1_G Reported (CIF) and Actual (FCF) Lmax Differ by .          1 Units
    PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ...........      1.416 Note
                  Predicted wR2: Based on SigI**2 21.39 or SHELX Weight 38.76
    PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          0 Info
       7 ALERT level A = Most likely a serious problem - resolve or explain
       4 ALERT level B = A potentially serious problem, consider carefully
      18 ALERT level C = Check. Ensure it is not caused by an omission or oversight
      26 ALERT level G = General information/check it is not something unexpected

       4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
      21 ALERT type 2 Indicator that the structure model may be wrong or deficient
      21 ALERT type 3 Indicator that the structure quality may be low
       7 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 KL_04_122 - ellipsoid plot

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