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# checkCIF/PLATON (full publication check)

Structure factors have been supplied for datablock(s) SS_6320_BTC

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_6320_BTC

`Bond precision:` | `C-C = 0.0252 A` | `Wavelength=0.71073`

`Cell:` | `a=18.3340(15)` | `b=18.3340(15)` | `c=18.3340(15)`
| `alpha=90` | `beta=90` | `gamma=90`
`Temperature:` | `100 K` | `` | ``

`` | `Calculated` | `Reported`
`Volume` | `6162.7(15)` | `6162.7(13)`
`Space group` | `P 2 3` | `P 2 3`
`Hall group` | `P 2 2 3` | `P 2 2 3`
`Moiety formula` | `C156 H96 Co4 F12 N24, 4(C9 H3 O6) [+ solvent]` | `C156 H96 Co4 F12 N24, 4(C9 H3 O6)`
`Sum formula` | `C192 H108 Co4 F12 N24 O24 [+ solvent]` | `C192 H108 Co4 F12 N24 O24`
`Mr` | `3598.66` | `3598.74`
`Dx,g cm-3` | `0.970` | `0.970`
`Z` | `1` | `1`
`Mu (mm-1)` | `0.328` | `0.328`
`F000` | `1836.0` | `1836.0`
`F000'` | `1838.25` | ``
`h,k,lmax` | `22,22,22` | `9,22,22`
`Nref` | `3841[ 2114]` | `3717`
`Tmin,Tmax` | `0.961,0.984` | `0.691,0.745`
`Tmin'` | `0.961` | ``

`Correction method= # Reported T Limits: Tmin=0.691 Tmax=0.745 AbsCorr = MULTI-SCAN` | ``

`Data completeness= 1.76/0.97` | `Theta(max)= 25.436`

`R(reflections)= 0.1075( 1203)` | `wR2(reflections)= 0.3763( 3717)`
`S = 0.990` | `Npar= 266`

    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
    PLAT084_ALERT_3_B High wR2 Value (i.e. > 0.25) ...................       0.38 Report
    PLAT341_ALERT_3_B Low Bond Precision on  C-C Bonds ...............    0.02515 Ang.
    Alert level C
    RINTA01_ALERT_3_C  The value of Rint is greater than 0.12
                Rint given   0.175
    STRVA01_ALERT_4_C           Flack test results are ambiguous.
               From the CIF: _refine_ls_abs_structure_Flack    0.480
               From the CIF: _refine_ls_abs_structure_Flack_su    0.120
    PLAT020_ALERT_3_C The Value of Rint is Greater Than 0.12 .........      0.175 Report
    PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full value Low .      0.977 Why?
    PLAT082_ALERT_2_C High R1 Value ..................................       0.11 Report
    PLAT090_ALERT_3_C Poor Data / Parameter Ratio (Zmax > 18) ........       7.71 Note
    PLAT234_ALERT_4_C Large Hirshfeld Difference Co1      --N1       .       0.17 Ang.
    And 2 other PLAT234 Alerts
    More ...PLAT234_ALERT_4_C Large Hirshfeld Difference N1       --C1       .       0.21 Ang.
    PLAT234_ALERT_4_C Large Hirshfeld Difference C9       --C10      .       0.19 Ang.
    PLAT241_ALERT_2_C High  MainResAtom  Ueq as Compared to Neighbours         C3 Check
    PLAT241_ALERT_2_C High  MainResAtom  Ueq as Compared to Neighbours         C8 Check
    PLAT260_ALERT_2_C Large Average Ueq of Residue Including       Co1      0.122 Check
    PLAT260_ALERT_2_C Large Average Ueq of Residue Including        O1      0.280 Check
    PLAT309_ALERT_2_C Single Bonded Oxygen (C-O > 1.3 Ang) ...........         O2 Check
    And 3 other PLAT309 Alerts
    More ...PLAT309_ALERT_2_C Single Bonded Oxygen (C-O > 1.3 Ang) ...........         O3 Check
    PLAT309_ALERT_2_C Single Bonded Oxygen (C-O > 1.3 Ang) ...........         O4 Check
    PLAT309_ALERT_2_C Single Bonded Oxygen (C-O > 1.3 Ang) ...........         O5 Check
    PLAT334_ALERT_2_C Small <C-C> Benzene Dist.   C41      -C43      .       1.36 Ang.
    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
    PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ...    -23.688 Report
    PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ...     -2.900 Report
    PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.600         45 Report
                    0  0  2,   0  1  4,  10 10 10,  10 10 11,  10 11 11,  11 11 11,
                   10 10 12,  11 10 12,  10 11 12,  11 11 12,  10 12 12,  11 12 12,
                   12 12 12,  10 10 13,  11 10 13,  12 10 13,  10 11 13,  11 11 13,
                   12 11 13,  10 12 13,  11 12 13,  12 12 13,  10 13 13,  11 13 13,
                   12 13 13,  10 10 14,  11 10 14,  12 10 14,  13 10 14,  10 11 14,
                       (   15 More NOT listed: see .ckf listing file)
    PLAT918_ALERT_3_C Reflection(s) with I(obs) much Smaller I(calc) .          1 Check
                    1  1  2,
    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         30 Report
    PLAT033_ALERT_4_G Flack x Value Deviates > 3.0 * Sigma from Zero .      0.480 Note
    PLAT072_ALERT_2_G SHELXL First  Parameter in WGHT  Unusually Large       0.20 Report
    PLAT152_ALERT_1_G The Supplied and Calc. Volume s.u. Differ by ...          2 Units
    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          6 Report
    PLAT174_ALERT_4_G The CIF-Embedded .res File Contains FLAT Records          1 Report
    PLAT175_ALERT_4_G The CIF-Embedded .res File Contains SAME Records          1 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
    PLAT180_ALERT_4_G Check Cell Rounding: # of Values Ending with 0 =          3 Note
    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     0.0150 Report
    PLAT300_ALERT_4_G Atom Site Occupancy of O1         Constrained at     0.3333 Check
    And 17 other PLAT300 Alerts
    More ...PLAT300_ALERT_4_G Atom Site Occupancy of O2         Constrained at     0.3333 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of O3         Constrained at     0.3333 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of O4         Constrained at     0.3333 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of O5         Constrained at     0.3333 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of O6         Constrained at     0.3333 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of C200       Constrained at     0.3333 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of C201       Constrained at     0.3333 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of C202       Constrained at     0.3333 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of C203       Constrained at     0.3333 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of C204       Constrained at     0.3333 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of C205       Constrained at     0.3333 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of C206       Constrained at     0.3333 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of C207       Constrained at     0.3333 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of C208       Constrained at     0.3333 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of H201       Constrained at     0.3333 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of H203       Constrained at     0.3333 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of H205       Constrained at     0.3333 Check
    PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd    2)       100% Note
    PLAT431_ALERT_2_G Short Inter HL..A Contact  F1       ..O1       .       2.70 Ang.
                                                      1-z,x,1-y  =     10_656 Check
    PLAT432_ALERT_2_G Short Inter X...Y Contact  F1       ..C206     .       2.82 Ang.
                                                      1-z,x,1-y  =     10_656 Check
    And 3 other PLAT432 Alerts
    More ...PLAT432_ALERT_2_G Short Inter X...Y Contact  O3       ..C8       .       2.44 Ang.
                                                       y,z,-1+x  =      5_554 Check
    PLAT432_ALERT_2_G Short Inter X...Y Contact  O3       ..C7       .       2.69 Ang.
                                                       y,z,-1+x  =      5_554 Check
    PLAT432_ALERT_2_G Short Inter X...Y Contact  C8       ..C207     .       3.19 Ang.
                                                      1-z,1-x,y  =     11_665 Check
    PLAT432_ALERT_2_G Short Inter X...Y Contact  C41      ..C205     .       3.13 Ang.
                                                      1-z,x,1-y  =     10_656 Check
    PLAT432_ALERT_2_G Short Inter X...Y Contact  C43      ..C200     .       3.11 Ang.
                                                      1-z,x,1-y  =     10_656 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  #         18 Check
    PLAT794_ALERT_5_G Tentative Bond Valency for Co1       (III)     .       3.50 Info
    PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....         15 Info
    PLAT822_ALERT_4_G CIF-embedded .res Contains Negative PART Numbers          1 Check
    PLAT860_ALERT_3_G Number of Least-Squares Restraints .............        214 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]=       1.92 Note
                    0  0  1,   0  1  1,
    PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600          8 Note
    PLAT933_ALERT_2_G Number of HKL-OMIT Records in Embedded .res File          3 Note
                    0  1  1,   0  0  2,   0  1  4,
    PLAT950_ALERT_5_G Calculated (ThMax) and CIF-Reported Hmax Differ          13 Units
    PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ...........      8.894 Note
                  Predicted wR2: Based on SigI**2  4.23 or SHELX Weight 38.01
    PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          2 Info
       0 ALERT level A = Most likely a serious problem - resolve or explain
       3 ALERT level B = A potentially serious problem, consider carefully
      24 ALERT level C = Check. Ensure it is not caused by an omission or oversight
      55 ALERT level G = General information/check it is not something unexpected

       4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
      22 ALERT type 2 Indicator that the structure model may be wrong or deficient
      15 ALERT type 3 Indicator that the structure quality may be low
      37 ALERT type 4 Improvement, methodology, query or suggestion
       4 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_6320_BTC - ellipsoid plot

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