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# checkCIF/PLATON (full publication check)

Structure factors have been supplied for datablock(s) SS_6313

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: SS_6313

`Bond precision:` | `C-C = 0.0263 A` | `Wavelength=0.71073`

`Cell:` | `a=24.303(2)` | `b=51.339(5)` | `c=23.039(2)`
| `alpha=90` | `beta=120.156(6)` | `gamma=90`
`Temperature:` | `100 K` | `` | ``

`` | `Calculated` | `Reported`
`Volume` | `24855(4)` | `24856(4)`
`Space group` | `C 2/c` | `C 2/c`
`Hall group` | `-C 2yc` | `-C 2yc`
`Moiety formula` | `2(C156 H96 Co4 F12 N24), F12 P2, 22(F6 P) [+ solvent]` | `2(C156 H96 Co4 F12 N24), 24(F6 P)`
`Sum formula` | `C312 H192 Co8 F168 N48 P24 [+ solvent]` | `C312 H192 Co8 F168 N48 P24`
`Mr` | `9019.87` | `9019.84`
`Dx,g cm-3` | `1.205` | `1.205`
`Z` | `2` | `2`
`Mu (mm-1)` | `0.444` | `0.444`
`F000` | `8976.0` | `8976.0`
`F000'` | `8993.45` | ``
`h,k,lmax` | `29,62,28` | `29,62,27`
`Nref` | `23418` | `22987`
`Tmin,Tmax` | `0.907,0.936` | `0.588,0.770`
`Tmin'` | `0.907` | ``

`Correction method= # Reported T Limits: Tmin=0.588 Tmax=0.770 AbsCorr = MULTI-SCAN` | ``

`Data completeness= 0.982` | `Theta(max)= 25.598`

`R(reflections)= 0.1968( 5879)` | `wR2(reflections)= 0.5150( 22987)`
`S = 1.054` | `Npar= 1410`

    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
    PLAT026_ALERT_3_A Ratio Observed / Unique Reflections (too) Low ..        26% Check

| Author Response: Because of the disorder, high angle diffraction intensities fell below the intrinsic diffuse peak backgrounds and were, independent of collection times, invisible from about a resolution of 1.1 onwards.

    PLAT084_ALERT_3_A High wR2 Value (i.e. > 0.25) ...................       0.51 Report

| Author Response: see above

    Alert level B
    RINTA01_ALERT_3_B  The value of Rint is greater than 0.18
                Rint given   0.213
    PLAT020_ALERT_3_B The Value of Rint is Greater Than 0.12 .........      0.213 Report
    PLAT082_ALERT_2_B High R1 Value ..................................       0.20 Report
    PLAT341_ALERT_3_B Low Bond Precision on  C-C Bonds ...............    0.02634 Ang.
    Alert level C
    DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
                The relevant atom site should be identified.
    PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.28 Report
    PLAT097_ALERT_2_C Large Reported Max.  (Positive) Residual Density       2.34 eA-3
    PLAT220_ALERT_2_C NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        3.5 Ratio
    PLAT241_ALERT_2_C High  MainResAtom  Ueq as Compared to Neighbours         N4 Check
    And 3 other PLAT241 Alerts
    More ...PLAT241_ALERT_2_C High  MainResAtom  Ueq as Compared to Neighbours        C32 Check
    PLAT241_ALERT_2_C High  MainResAtom  Ueq as Compared to Neighbours        C42 Check
    PLAT241_ALERT_2_C High  MainResAtom  Ueq as Compared to Neighbours        C54 Check
    PLAT242_ALERT_2_C Low   MainResAtom  Ueq as Compared to Neighbours        C53 Check
    And 2 other PLAT242 Alerts
    More ...PLAT242_ALERT_2_C Low   MainResAtom  Ueq as Compared to Neighbours        C72 Check
    PLAT242_ALERT_2_C Low   MainResAtom  Ueq as Compared to Neighbours        C75 Check
    PLAT250_ALERT_2_C Large U3/U1 Ratio for <U(i,j)> Tensor(Resd    3)        2.3 Note
    PLAT250_ALERT_2_C Large U3/U1 Ratio for <U(i,j)> Tensor(Resd    5)        2.6 Note
    PLAT260_ALERT_2_C Large Average Ueq of Residue Including       Co1      0.107 Check
    And 7 other PLAT260 Alerts
    More ...PLAT260_ALERT_2_C Large Average Ueq of Residue Including        P7      0.276 Check
    PLAT260_ALERT_2_C Large Average Ueq of Residue Including        P2      0.275 Check
    PLAT260_ALERT_2_C Large Average Ueq of Residue Including        P3      0.281 Check
    PLAT260_ALERT_2_C Large Average Ueq of Residue Including        P4      0.131 Check
    PLAT260_ALERT_2_C Large Average Ueq of Residue Including        P5      0.208 Check
    PLAT260_ALERT_2_C Large Average Ueq of Residue Including        P6      0.210 Check
    PLAT260_ALERT_2_C Large Average Ueq of Residue Including        P8      0.233 Check
    PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ...   -176.715 Report
    And 3 other PLAT905 Alerts
    More ...PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ...    -23.403 Report
    PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ...     -5.594 Report
    PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ...     -1.103 Report
    PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.600         99 Report
                    2  0  0,   2  2  0,   3  3  0,   2  4  0,   5  5  0,   1  7  0,
                    3  7  0,   2  8  0,   1  9  0,   9 11  0,   4 12  0,   5 27  0,
                    2 40  0,  -5  3  1,  -1  7  1,   3  7  1,   0  8  1,   1  9  1,
                   -2 12  1,   0 12  1,   2 14  1,  -4 18  1,  -1 19  1,  -5 23  1,
                   -4 26  1,  -7  1  2,   0  2  2,   8  2  2,   3  3  2,  -3  5  2,
                       (   69 More NOT listed: see .ckf listing file)
    PLAT971_ALERT_2_C Check Calcd Resid. Dens.  1.05Ang From N12             2.04 eA-3
    PLAT973_ALERT_2_C Check Calcd Positive Resid. Density on       Co1       1.15 eA-3
    Alert level G
    PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite        154 Note
    PLAT003_ALERT_2_G Number of Uiso or U(i,j)  Restrained non-H-Atoms        160 Report
    PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings  Differ     Please Check
                  Calc: 2(C156 H96 Co4 F12 N24), F12 P2, 22(F6 P)
                  Rep.: 2(C156 H96 Co4 F12 N24), 24(F6 P)
    PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT  Unusually Large     700.00 Why ?
    PLAT128_ALERT_4_G Alternate Setting for Input Space-group     C2/c       I2/a Note
    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          2 Report
    PLAT174_ALERT_4_G The CIF-Embedded .res File Contains FLAT Records          6 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          1 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     0.0050 Report
    PLAT192_ALERT_3_G A Non-default DELU Restraint Value for First Par     0.0030 Report
    PLAT244_ALERT_4_G Low  MinorResAtom  Ueq as Compared to Neighbours         P2 Check
    And 5 other PLAT244 Alerts
    More ...PLAT244_ALERT_4_G Low  MinorResAtom  Ueq as Compared to Neighbours         P3 Check
    PLAT244_ALERT_4_G Low  MinorResAtom  Ueq as Compared to Neighbours         P4 Check
    PLAT244_ALERT_4_G Low  MinorResAtom  Ueq as Compared to Neighbours         P5 Check
    PLAT244_ALERT_4_G Low  MinorResAtom  Ueq as Compared to Neighbours         P6 Check
    PLAT244_ALERT_4_G Low  MinorResAtom  Ueq as Compared to Neighbours         P8 Check
    PLAT299_ALERT_4_G Atom Site Occupancy Constrained at .............        0.5 Check
                  P7      F34     F35     F36     F37     F38     F39
    PLAT301_ALERT_3_G Main Residue  Disorder ..............(Resd    1)        16% Note
    PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd    2)       100% Note
    PLAT410_ALERT_2_G Short Intra H...H Contact  H8       ..H66      .       1.99 Ang.
                                                          x,y,z  =      1_555 Check
    And 3 other PLAT410 Alerts
    More ...PLAT410_ALERT_2_G Short Intra H...H Contact  H18      ..H163     .       1.89 Ang.
                                                          x,y,z  =      1_555 Check
    PLAT410_ALERT_2_G Short Intra H...H Contact  H28      ..H170     .       2.11 Ang.
                                                          x,y,z  =      1_555 Check
    PLAT410_ALERT_2_G Short Intra H...H Contact  H58      ..H179     .       2.14 Ang.
                                                          x,y,z  =      1_555 Check
    PLAT432_ALERT_2_G Short Inter X...Y Contact  F20      ..C2       .       2.91 Ang.
                                                          x,y,z  =      1_555 Check
    And 3 other PLAT432 Alerts
    More ...PLAT432_ALERT_2_G Short Inter X...Y Contact  F43      ..C11      .       2.64 Ang.
                                                          x,y,z  =      1_555 Check
    PLAT432_ALERT_2_G Short Inter X...Y Contact  F45      ..C12      .       2.54 Ang.
                                                          x,y,z  =      1_555 Check
    PLAT432_ALERT_2_G Short Inter X...Y Contact  F45      ..C11      .       2.65 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
    PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle(s) in CIF ...      10.00 Deg.
                  P7   -P7   -F35     2_556   1_555   1_555 ......     #  385 Check
    And 13 other PLAT779 Alerts
    More ...PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle(s) in CIF ...      21.00 Deg.
                  F35  -P7   -F37     2_556   1_555   1_555 ......     #  406 Check
    PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle(s) in CIF ...      18.00 Deg.
                  F34  -P7   -F39     1_555   1_555   2_556 ......     #  416 Check
    PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle(s) in CIF ...      35.90 Deg.
                  F38  -P7   -F36     1_555   1_555   2_556 ......     #  425 Check
    PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle(s) in CIF ...      17.00 Deg.
                  F39  -P7   -F34     1_555   1_555   2_556 ......     #  435 Check
    PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle(s) in CIF ...      32.80 Deg.
                  F36  -P7   -F38     1_555   1_555   2_556 ......     #  442 Check
    PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle(s) in CIF ...      25.60 Deg.
                  P7   -F34  -P7      1_555   1_555   2_556 ......     #  452 Check
    PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle(s) in CIF ...       9.00 Deg.
                  P7   -F35  -P7      2_556   1_555   1_555 ......     #  454 Check
    PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle(s) in CIF ...      30.20 Deg.
                  F35  -F36  -P7      2_556   1_555   1_555 ......     #  465 Check
    PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle(s) in CIF ...      26.10 Deg.
                  P7   -F36  -P7      1_555   1_555   2_556 ......     #  468 Check
    PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle(s) in CIF ...      19.00 Deg.
                  F35  -F37  -P7      2_556   1_555   1_555 ......     #  469 Check
    PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle(s) in CIF ...      29.30 Deg.
                  P7   -F38  -F35     1_555   1_555   2_556 ......     #  472 Check
    PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle(s) in CIF ...      23.00 Deg.
                  P7   -F38  -P7      1_555   1_555   2_556 ......     #  474 Check
    PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle(s) in CIF ...      26.70 Deg.
                  P7   -F39  -P7      1_555   1_555   2_556 ......     #  478 Check
    PLAT794_ALERT_5_G Tentative Bond Valency for Co1       (III)     .       3.57 Info
    PLAT794_ALERT_5_G Tentative Bond Valency for Co2       (III)     .       3.98 Info
    PLAT860_ALERT_3_G Number of Least-Squares Restraints .............       2311 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]=       1.05 Note
                    0  2  0,
    PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600        333 Note
    PLAT933_ALERT_2_G Number of HKL-OMIT Records in Embedded .res File        100 Note
                    2  6  2,  -4 12  6,   3  3  2,   1  5  2,   0  4  7,  -8  8  4,
                    7  5  2,  -4 10  2,   0 10  2,  -1 19  1,  -2  8  6,  -3  5  2,
                   -2  0  6,   5 13  3,  -3  7  3,   2  4  8,  -1 15  4,   1  9  0,
                   -1  9  4,   0  8  5,   0  8  4,   3  7  1,  -7  9  5,   2  0  0,
                    0 10  4,  -3  7  4,   0 12  1,   0  8  1,   1  9  3,  -7  7  2,
                   -8 20  6,   6  8  7,  -5  5  5,  -5 23  1,   9  5  4,   4  8  7,
                   -2  8  9,  -4  4  3,   5 27  0,  -7  1  2,   1 29  5,  -6  6  8,
                    1  7  0,   0  4  5,   4 12  0,  -9  3  7,   0  2  2, -10  4  4,
                   -6  4  6,   3  7  0,
                       (   50 More NOT listed: see .ckf listing file)
    PLAT941_ALERT_3_G Average HKL Measurement Multiplicity ...........        2.0 Low
    PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ...........      4.796 Note
                  Predicted wR2: Based on SigI**2 10.74 or SHELX Weight 48.87
    PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          1 Info
       2 ALERT level A = Most likely a serious problem - resolve or explain
       4 ALERT level B = A potentially serious problem, consider carefully
      28 ALERT level C = Check. Ensure it is not caused by an omission or oversight
      57 ALERT level G = General information/check it is not something unexpected

       3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
      36 ALERT type 2 Indicator that the structure model may be wrong or deficient
      16 ALERT type 3 Indicator that the structure quality may be low
      33 ALERT type 4 Improvement, methodology, query or suggestion
       3 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 SS_6313 - ellipsoid plot

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