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# checkCIF/PLATON (full publication check)

Structure factors have been supplied for datablock(s) KL_05_019_rerun

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: KL_05_019_rerun

`Bond precision:` | `C-C = 0.0162 A` | `Wavelength=0.71073`

`Cell:` | `a=31.881(2)` | `b=31.881(2)` | `c=76.173(6)`
| `alpha=90` | `beta=90` | `gamma=120`
`Temperature:` | `100 K` | `` | ``

`` | `Calculated` | `Reported`
`Volume` | `67050(10)` | `67048(10)`
`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, 3(C16 H11 N) [+ solvent]` | `C234 H144 Cu12 N24 O96, 3(C16 H11 N)`
`Sum formula` | `C282 H177 Cu12 N27 O96 [+ solvent]` | `C282 H177 Cu12 N27 O96`
`Mr` | `6242.11` | `6241.98`
`Dx,g cm-3` | `0.928` | `0.928`
`Z` | `6` | `6`
`Mu (mm-1)` | `0.619` | `0.619`
`F000` | `19044.0` | `19044.0`
`F000'` | `19076.34` | ``
`h,k,lmax` | `37,37,88` | `37,37,88`
`Nref` | `12281` | `12270`
`Tmin,Tmax` | `0.927,0.952` | `0.582,0.745`
`Tmin'` | `0.927` | ``

`Correction method= # Reported T Limits: Tmin=0.582 Tmax=0.745 AbsCorr = MULTI-SCAN` | ``

`Data completeness= 0.999` | `Theta(max)= 24.407`

`R(reflections)= 0.1471( 6317)` | `wR2(reflections)= 0.3479( 12270)`
`S = 1.281` | `Npar= 633`

    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
    PLAT341_ALERT_3_B Low Bond Precision on  C-C Bonds ...............    0.01618 Ang.
    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   0.145
    THETM01_ALERT_3_C  The value of sine(theta_max)/wavelength is less than 0.590
                Calculated sin(theta_max)/wavelength =    0.5814
    PLAT020_ALERT_3_C The Reported Value of Rint is Greater Than  0.12      0.145 Report
    PLAT023_ALERT_3_C Resolution (too) Low [sin(theta)/Lambda < 0.6]..       0.58 Ang-1
    PLAT082_ALERT_2_C High R1 Value ..................................       0.15 Report
    PLAT084_ALERT_3_C High wR2 Value (i.e. > 0.25) ...................       0.35 Report
    PLAT220_ALERT_2_C NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        3.6 Ratio
    PLAT220_ALERT_2_C NonSolvent   Resd 1  O   Ueq(max)/Ueq(min) Range        4.6 Ratio
    PLAT241_ALERT_2_C High  MainResAtom  Ueq as Compared to Neighbours        O15 Check
    PLAT241_ALERT_2_C High  MainResAtom  Ueq as Compared to Neighbours        C33 Check
    PLAT242_ALERT_2_C Low   MainResAtom  Ueq as Compared to Neighbours        Cu2 Check
    And 2 other PLAT242 Alerts
    More ...PLAT242_ALERT_2_C Low   MainResAtom  Ueq as Compared to Neighbours         N2 Check
    PLAT242_ALERT_2_C Low   MainResAtom  Ueq as Compared to Neighbours        C34 Check
    PLAT260_ALERT_2_C Large Average Ueq of Residue Including       Cu1      0.115 Check
    PLAT260_ALERT_2_C Large Average Ueq of Residue Including        N4      0.203 Check
    PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C1       - C2       .       1.55 Ang.
    And 3 other PLAT369 Alerts
    More ...PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C9       - C10      .       1.56 Ang.
    PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C17      - C18      .       1.56 Ang.
    PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C20      - C24      .       1.55 Ang.
    PLAT372_ALERT_2_C Short  C(sp)-C(sp)   Bond  C8       - C16      .       1.14 Ang.
    PLAT420_ALERT_2_C D-H Bond Without Acceptor  N4       --H4A      .     Please Check
    PLAT420_ALERT_2_C D-H Bond Without Acceptor  N4       --H4B      .     Please Check
    PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ...    -41.001 Report
    And 2 other PLAT905 Alerts
    More ...PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ...     -5.729 Report
    PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ...     -0.608 Report
    PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.581          9 Report
                   -3  4  2,   0  7  2,  -1  9  2,  -1  2  3,  -1  1  4,  -2  2  8,
                   -4  5  9,  -7  7 10,  -3  4 17,
    PLAT918_ALERT_3_C Reflection(s) with I(obs) much Smaller I(calc) .          8 Check
                   -3  7  2,  -2  8  2,  -4  9  2,  -2  6  4,  -3  7  8,   0  2 10,
                   -6  9 12,  -2  3 13,
    PLAT973_ALERT_2_C Check Calcd Positive Resid. Density on       Cu1       1.27 eA-3
    PLAT973_ALERT_2_C Check Calcd Positive Resid. Density on       Cu2       1.25 eA-3
    PLAT975_ALERT_2_C Check Calcd Resid. Dens.  0.72Ang From O1      .       0.68 eA-3
    PLAT977_ALERT_2_C Check Negative Difference Density on H39C      .      -0.44 eA-3
    PLAT977_ALERT_2_C Check Negative Difference Density on H51       .      -0.40 eA-3
    Alert level G
    PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite         54 Note
    PLAT003_ALERT_2_G Number of Uiso or U(i,j)  Restrained non-H-Atoms         78 Report
    PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms ..............          4 Report
                  H16A    H16B    H4A     H4B
    PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT  Unusually Large    2500.00 Why ?
    PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records          1 Report
    PLAT174_ALERT_4_G The CIF-Embedded .res File Contains FLAT Records          2 Report
    PLAT175_ALERT_4_G The CIF-Embedded .res File Contains SAME Records          5 Report
    PLAT176_ALERT_4_G The CIF-Embedded .res File Contains SADI Records          4 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          2 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     0.0020 Report
    PLAT188_ALERT_3_G A Non-default SIMU Restraint Value has been used     0.0020 Report
    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     0.0005 Report
    PLAT299_ALERT_4_G Atom Site Occupancy Constrained at .............        0.5 Check
                  N4      C43     C44     C45     C46     C47     C48     C49
                  C50     C51     C52     C53     C54     C55     C56     C57
                  C58     H4A     H4B     H44     H48     H51     H52     H53
                  H55     H56     H57     H58
    PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd    2)       100% Note
    PLAT371_ALERT_2_G Long   C(sp2)-C(sp1) Bond  C4       - C8       .       1.51 Ang.
    PLAT371_ALERT_2_G Long   C(sp2)-C(sp1) Bond  C12      - C16      .       1.41 Ang.
    PLAT411_ALERT_2_G Short Inter H...H Contact  H21      ..H52      .       1.99 Ang.
                                                          x,y,z  =      1_555 Check
    PLAT413_ALERT_2_G Short Inter XH3 .. XHn     H38C     ..H53      .       2.12 Ang.
                                                       -y,x-y,z  =      2_555 Check
    PLAT432_ALERT_2_G Short Inter X...Y Contact  C21      ..C52      .       2.97 Ang.
                                                          x,y,z  =      1_555 Check
    PLAT606_ALERT_4_G Solvent Accessible VOID(S) in  Crystal Structure          ! Info
    PLAT760_ALERT_1_G CIF Contains no Torsion Angles .................          ? Info
    PLAT789_ALERT_4_G Atoms with Negative _atom_site_disorder_group  #         28 Check
    PLAT790_ALERT_4_G Centre of Gravity not Within Unit-Cell: Resd.  #          2 Note
                  C16 H11 N
    PLAT822_ALERT_4_G CIF-embedded .res Contains Negative PART Numbers          1 Check
    PLAT860_ALERT_3_G Number of Least-Squares Restraints .............        738 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
                   -1  1  4,
    PLAT933_ALERT_2_G Number of HKL-OMIT Records in Embedded .res File          9 Note
                   -2  2  8,   0  7  2,  -3  4 17,  -4  5  9,  -1  2  3,  -3  4  2,
                   -1  1  4,  -7  7 10,  -1  9  2,
    PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ...........      9.731 Note
                  Predicted wR2: Based on SigI**2  3.58 or SHELX Weight 27.15 Note
    PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          1 Info
       0 ALERT level A = Most likely a serious problem - resolve or explain
       3 ALERT level B = A potentially serious problem, consider carefully
      32 ALERT level C = Check. Ensure it is not caused by an omission or oversight
      35 ALERT level G = General information/check it is not something unexpected

       1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
      34 ALERT type 2 Indicator that the structure model may be wrong or deficient
      19 ALERT type 3 Indicator that the structure quality may be low
      14 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_019_rerun - ellipsoid plot

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