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# checkCIF/PLATON (full publication check)

Structure factors have been supplied for datablock(s) DZ1039_fresh

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: DZ1039_fresh

`Bond precision:` | `C-C = 0.0193 A` | `Wavelength=0.71073`

`Cell:` | `a=19.5128(15)` | `b=29.933(2)` | `c=23.3221(18)`
| `alpha=90` | `beta=90.366(4)` | `gamma=90`
`Temperature:` | `100 K` | `` | ``

`` | `Calculated` | `Reported`
`Volume` | `13621.6(17)` | `13621.4(17)`
`Space group` | `P 21/n` | `P 21/n`
`Hall group` | `-P 2yn` | `-P 2yn`
`Moiety formula` | `C114 H102 Co6 Fe3 I0.72 N12.84 P6 Se8, C16 H36 N, C H2 Cl2, N3` | `C114 H102 Co6 Fe3 I0.72 N12.84 P6 Se8, C16 H36 N, C H2 Cl2, N3`
`Sum formula` | `C131 H140 Cl2 Co6 Fe3 I0.72 N16.84 P6 Se8` | `C131 H140 Cl2 Co6 Fe3 I0.72 N16.84 P6 Se8`
`Mr` | `3451.26` | `3451.25`
`Dx,g cm-3` | `1.683` | `1.683`
`Z` | `4` | `4`
`Mu (mm-1)` | `3.486` | `3.486`
`F000` | `6872.2` | `6872.0`
`F000'` | `6885.53` | ``
`h,k,lmax` | `26,40,31` | `26,40,31`
`Nref` | `34679` | `34273`
`Tmin,Tmax` | `0.558,0.658` | `0.535,0.746`
`Tmin'` | `0.547` | ``

`Correction method= # Reported T Limits: Tmin=0.535 Tmax=0.746 AbsCorr = MULTI-SCAN` | ``

`Data completeness= 0.988` | `Theta(max)= 28.544`

`R(reflections)= 0.1189( 20576)` | `wR2(reflections)= 0.2780( 34273)`
`S = 1.125` | `Npar= 1690`

    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
    RINTA01_ALERT_3_C  The value of Rint is greater than 0.12
                Rint given   0.177
    PLAT020_ALERT_3_C The Value of Rint is Greater Than 0.12 .........      0.177 Report
    PLAT077_ALERT_4_C Unit-Cell Contains Non-integer Number of Atoms .     Please Check
    PLAT082_ALERT_2_C High R1 Value ..................................       0.12 Report
    PLAT084_ALERT_3_C High wR2 Value (i.e. > 0.25) ...................       0.28 Report
    PLAT220_ALERT_2_C NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        4.4 Ratio
    PLAT220_ALERT_2_C NonSolvent   Resd 1  N   Ueq(max)/Ueq(min) Range        3.1 Ratio
    PLAT222_ALERT_3_C NonSolvent Resd 1  H   Uiso(max)/Uiso(min) Range        4.3 Ratio
    PLAT241_ALERT_2_C High  MainResAtom  Ueq as Compared to Neighbours         C9 Check
    PLAT241_ALERT_2_C High  MainResAtom  Ueq as Compared to Neighbours       C127 Check
    PLAT244_ALERT_4_C Low  MinorResAtom  Ueq as Compared to Neighbours       C137 Check
    PLAT260_ALERT_2_C Large Average Ueq of Residue Including       Cl2      0.152 Check
    PLAT342_ALERT_3_C Low Bond Precision on  C-C Bonds ...............    0.01927 Ang.
    PLAT410_ALERT_2_C Short Intra H...H Contact  H12C     ..H12K     .       1.93 Ang.
                                                          x,y,z  =      1_555 Check
    PLAT411_ALERT_2_C Short Inter H...H Contact  H43      ..H110     .       2.13 Ang.
                                             1/2-x,-1/2+y,3/2-z  =      2_546 Check
    PLAT761_ALERT_1_C CIF Contains no X-H Bonds ......................     Please Check
    PLAT762_ALERT_1_C CIF Contains no X-Y-H or H-Y-H Angles ..........     Please Check
    PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ......     10.666 Check
    PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ......      3.094 Check
    PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.600         41 Report
                    0  2  0,   2 14  0,   8 18  0,   4 26  0,   1  0  1,  -1  1  1,
                    0  2  1,   1  2  1,   0  3  1,  -2 12  1,   0  0  2,   0  1  2,
                    0  2  2,   6  4  2,   0 13  3,   6 17  3,   4  0  4,   8  0  4,
                    7  4  5,   6 17  5,   1 21  5,  -1  1  6,   1 13  6,   7 17  6,
                    5  0  7,  -1  1  7,   5  8  8,   1  0  9,  11  9  9,  -2  0 10,
                       (   11 More NOT listed: see .ckf listing file)
    PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....          5 Note
                    0  2  0,   1  0  1,  -1  1  1,   0  2  1,   0  0  2,
    PLAT918_ALERT_3_C Reflection(s) with I(obs) much Smaller I(calc) .          1 Check
                    1  3  2,
    PLAT971_ALERT_2_C Check Calcd Resid. Dens.  0.80Ang From Se3             2.46 eA-3
    And 10 other PLAT971 Alerts
    More ...PLAT971_ALERT_2_C Check Calcd Resid. Dens.  0.84Ang From Se7             2.32 eA-3
    PLAT971_ALERT_2_C Check Calcd Resid. Dens.  0.22Ang From N22             1.99 eA-3
    PLAT971_ALERT_2_C Check Calcd Resid. Dens.  0.86Ang From Co4             1.83 eA-3
    PLAT971_ALERT_2_C Check Calcd Resid. Dens.  0.07Ang From Se2             1.76 eA-3
    PLAT971_ALERT_2_C Check Calcd Resid. Dens.  1.15Ang From Se6             1.67 eA-3
    PLAT971_ALERT_2_C Check Calcd Resid. Dens.  1.03Ang From Se5             1.63 eA-3
    PLAT971_ALERT_2_C Check Calcd Resid. Dens.  0.89Ang From Se1             1.62 eA-3
    PLAT971_ALERT_2_C Check Calcd Resid. Dens.  1.00Ang From Se8             1.61 eA-3
    PLAT971_ALERT_2_C Check Calcd Resid. Dens.  0.95Ang From Co2             1.59 eA-3
    PLAT971_ALERT_2_C Check Calcd Resid. Dens.  0.06Ang From Se7             1.55 eA-3
    PLAT977_ALERT_2_C Check Negative Difference Density on H3        .      -0.32 eA-3
    And 17 other PLAT977 Alerts
    More ...PLAT977_ALERT_2_C Check Negative Difference Density on H4        .      -0.31 eA-3
    PLAT977_ALERT_2_C Check Negative Difference Density on H12A      .      -0.37 eA-3
    PLAT977_ALERT_2_C Check Negative Difference Density on H12C      .      -0.46 eA-3
    PLAT977_ALERT_2_C Check Negative Difference Density on H12E      .      -0.37 eA-3
    PLAT977_ALERT_2_C Check Negative Difference Density on H12I      .      -0.39 eA-3
    PLAT977_ALERT_2_C Check Negative Difference Density on H12N      .      -0.42 eA-3
    PLAT977_ALERT_2_C Check Negative Difference Density on H13C      .      -0.38 eA-3
    PLAT977_ALERT_2_C Check Negative Difference Density on H13R      .      -0.42 eA-3
    PLAT977_ALERT_2_C Check Negative Difference Density on H21       .      -0.43 eA-3
    PLAT977_ALERT_2_C Check Negative Difference Density on H29       .      -0.32 eA-3
    PLAT977_ALERT_2_C Check Negative Difference Density on H69       .      -0.34 eA-3
    PLAT977_ALERT_2_C Check Negative Difference Density on H81       .      -0.51 eA-3
    PLAT977_ALERT_2_C Check Negative Difference Density on H94       .      -0.34 eA-3
    PLAT977_ALERT_2_C Check Negative Difference Density on H98       .      -0.50 eA-3
    PLAT977_ALERT_2_C Check Negative Difference Density on H109      .      -0.40 eA-3
    PLAT977_ALERT_2_C Check Negative Difference Density on H112      .      -0.42 eA-3
    PLAT977_ALERT_2_C Check Negative Difference Density on H95C      .      -0.44 eA-3
    Alert level G
    PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite        177 Note
    PLAT003_ALERT_2_G Number of Uiso or U(i,j)  Restrained non-H-Atoms        178 Report
    PLAT068_ALERT_1_G Reported F000 Differs from Calcd (or Missing)...     Please Check
    PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT  Unusually Large     281.59 Why ?
    PLAT171_ALERT_4_G The CIF-Embedded .res File Contains EADP Records          7 Report
    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         16 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          5 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     0.0100 Report
    And 4 other PLAT188 Alerts
    More ...PLAT188_ALERT_3_G A Non-default SIMU Restraint Value has been used     0.0100 Report
    PLAT188_ALERT_3_G A Non-default SIMU Restraint Value has been used     0.0100 Report
    PLAT188_ALERT_3_G A Non-default SIMU Restraint Value has been used     0.0100 Report
    PLAT188_ALERT_3_G A Non-default SIMU Restraint Value has been used     0.0100 Report
    PLAT192_ALERT_3_G A Non-default DELU Restraint Value for First Par     0.0050 Report
    PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  I1       --Fe1      .        7.7 s.u.
    And 2 other PLAT232 Alerts
    More ...PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  I3       --Fe3      .        7.0 s.u.
    PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Se1      --Fe1      .        5.4 s.u.
    PLAT301_ALERT_3_G Main Residue  Disorder ..............(Resd    1)        18% Note
    PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd    4)       100% Note
    PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd    5)       100% Note
    PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd    1)     252.56 Check
    And 2 other PLAT304 Alerts
    More ...PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd    4)       1.58 Check
    PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd    5)       1.42 Check
    PLAT380_ALERT_4_G Incorrectly? Oriented X(sp2)-Methyl Moiety .....        C57 Check
    PLAT410_ALERT_2_G Short Intra H...H Contact  H2       ..H8       .       1.96 Ang.
                                                          x,y,z  =      1_555 Check
    And 4 other PLAT410 Alerts
    More ...PLAT410_ALERT_2_G Short Intra H...H Contact  H8       ..H2B      .       1.54 Ang.
                                                          x,y,z  =      1_555 Check
    PLAT410_ALERT_2_G Short Intra H...H Contact  H84      ..H82B     .       1.85 Ang.
                                                          x,y,z  =      1_555 Check
    PLAT410_ALERT_2_G Short Intra H...H Contact  H94      ..H109     .       1.94 Ang.
                                                          x,y,z  =      1_555 Check
    PLAT410_ALERT_2_G Short Intra H...H Contact  H98      ..H5B      .       1.94 Ang.
                                                          x,y,z  =      1_555 Check
    PLAT432_ALERT_2_G Short Inter X...Y Contact  I1       ..C122     .       3.20 Ang.
                                              1/2+x,1/2-y,1/2+z  =      4_666 Check
    PLAT432_ALERT_2_G Short Inter X...Y Contact  Cl3      ..C80B     .       2.42 Ang.
                                              1/2+x,1/2-y,1/2+z  =      4_666 Check
    PLAT432_ALERT_2_G Short Inter X...Y Contact  Cl3      ..C81B     .       2.71 Ang.
                                              1/2+x,1/2-y,1/2+z  =      4_666 Check
    And 2 other PLAT432 Alerts
    More ...PLAT432_ALERT_2_G Short Inter X...Y Contact  C23      ..C137     .       3.05 Ang.
                                                          x,y,z  =      1_555 Check
    PLAT432_ALERT_2_G Short Inter X...Y Contact  C126     ..N12B     .       2.81 Ang.
                                             1/2+x,1/2-y,-1/2+z  =      4_665 Check
    PLAT760_ALERT_1_G CIF Contains no Torsion Angles .................          ? Info
    PLAT802_ALERT_4_G CIF Input Record(s) with more than 80 Characters          2 Info
    PLAT860_ALERT_3_G Number of Least-Squares Restraints .............       2930 Note
    PLAT910_ALERT_3_G Missing FCF Reflection(s) Below Theta(Min)[Deg]=       1.25 Note
                    0  1  1,
    PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600        363 Note
    PLAT933_ALERT_2_G Number of HKL-OMIT Records in Embedded .res File         41 Note
                    5  3 10,   6 17  5,   2 14  0,  -1  4 12,  -1  1  6,   0  2  0,
                    4  0  4,   5  0  7,   1  0  9,  -1  1  7,   7 17  6,   8  0  4,
                    5  8  8,  -9  4 18,   6  4  2,  -2  0 10,   0  0  2,   0  2  1,
                   -1  1  1,   1  0  1,   0  1  2,   1  2  1,   7  4  5,  -1  1 18,
                    0  2  2,   1  3 12,   1 21  5,   0 13  3,  -2 12  1,   1 13  6,
                    4 26  0,   4  1 12,   0  1 23,  11  9  9,   6 17  3,   0  3  1,
                    0  1 10,   0  1 20,   4  1 10,   4  1 20,   8 18  0,
    PLAT941_ALERT_3_G Average HKL Measurement Multiplicity ...........        3.8 Low
    PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ...........      3.791 Note
                  Predicted wR2: Based on SigI**2  7.33 or SHELX Weight 24.70
    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
       0 ALERT level B = A potentially serious problem, consider carefully
      51 ALERT level C = Check. Ensure it is not caused by an omission or oversight
      45 ALERT level G = General information/check it is not something unexpected

       4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
      55 ALERT type 2 Indicator that the structure model may be wrong or deficient
      20 ALERT type 3 Indicator that the structure quality may be low
      16 ALERT type 4 Improvement, methodology, query or suggestion
       1 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 DZ1039_fresh - ellipsoid plot

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