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# checkCIF/PLATON (full publication check)

Structure factors have been supplied for datablock(s) SS_6331_terephthalate

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_6331_terephthalate

`Bond precision:` | `C-C = 0.0100 A` | `Wavelength=0.71073`

`Cell:` | `a=18.2431(18)` | `b=36.690(4)` | `c=36.487(4)`
| `alpha=90` | `beta=96.897(5)` | `gamma=90`
`Temperature:` | `100 K` | `` | ``

`` | `Calculated` | `Reported`
`Volume` | `24246(4)` | `24246(4)`
`Space group` | `P 21/c` | `P 21/c`
`Hall group` | `-P 2ybc` | `-P 2ybc`
`Moiety formula` | `C156 H96 Co4 F12 N24, 4(C8 H4 O4), 1.5(C8 H6 O4) [+ solvent]` | `C156 H96 Co4 F12 N24, 4(C8 H4 O4), 1.5(C8 H6 O4)`
`Sum formula` | `C200 H121 Co4 F12 N24 O22 [+ solvent]` | `C200 H121 Co4 F12 N24 O22`
`Mr` | `3675.94` | `3675.92`
`Dx,g cm-3` | `1.007` | `1.007`
`Z` | `4` | `4`
`Mu (mm-1)` | `0.334` | `0.334`
`F000` | `7524.0` | `7524.0`
`F000'` | `7533.15` | ``
`h,k,lmax` | `22,44,44` | `22,44,44`
`Nref` | `45012` | `44662`
`Tmin,Tmax` | `0.977,0.980` | `0.612,0.680`
`Tmin'` | `0.977` | ``

`Correction method= # Reported T Limits: Tmin=0.612 Tmax=0.680 AbsCorr = MULTI-SCAN` | ``

`Data completeness= 0.992` | `Theta(max)= 25.473`

`R(reflections)= 0.0876( 14009)` | `wR2(reflections)= 0.2406( 44662)`
`S = 0.874` | `Npar= 2396`

    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
    RINTA01_ALERT_3_B  The value of Rint is greater than 0.18
                Rint given   0.238
    PLAT020_ALERT_3_B The Value of Rint is Greater Than 0.12 .........      0.238 Report
    PLAT026_ALERT_3_B Ratio Observed / Unique Reflections (too) Low ..        31% Check
    PLAT420_ALERT_2_B D-H Bond Without Acceptor  O17      --H17A     .     Please Check
    And 2 other PLAT420 Alerts
    More ...PLAT420_ALERT_2_B D-H Bond Without Acceptor  O20      --H20A     .     Please Check
    PLAT420_ALERT_2_B D-H Bond Without Acceptor  O21      --H21      .     Please Check
    Alert level C
    PLAT241_ALERT_2_C High  MainResAtom  Ueq as Compared to Neighbours       C174 Check
    PLAT260_ALERT_2_C Large Average Ueq of Residue Including       O17      0.107 Check
    And 2 other PLAT260 Alerts
    More ...PLAT260_ALERT_2_C Large Average Ueq of Residue Including       O21      0.146 Check
    PLAT260_ALERT_2_C Large Average Ueq of Residue Including      O17B      0.114 Check
    PLAT309_ALERT_2_C Single Bonded Oxygen (C-O > 1.3 Ang) ...........         O8 Check
    And 3 other PLAT309 Alerts
    More ...PLAT309_ALERT_2_C Single Bonded Oxygen (C-O > 1.3 Ang) ...........        O12 Check
    PLAT309_ALERT_2_C Single Bonded Oxygen (C-O > 1.3 Ang) ...........        O14 Check
    PLAT309_ALERT_2_C Single Bonded Oxygen (C-O > 1.3 Ang) ...........        O19 Check
    PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds ...............    0.01002 Ang.
    PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C165     - C171     .       1.54 Ang.
    And 3 other PLAT369 Alerts
    More ...PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C176     - C180     .       1.54 Ang.
    PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C184     - C188     .       1.55 Ang.
    PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C197     - C200     .       1.53 Ang.
    PLAT414_ALERT_2_C Short Intra D-H..H-X       H21      ..H198     .       1.93 Ang.
                                                          x,y,z  =      1_555 Check
    PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ...    -12.896 Report
    PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.600         46 Report
                    7  4  0,   7  6  0,   1 16  0,  -5  5  1,  -5  7  1,   5  8  1,
                    7 12  1,   1 15  1,  -1 16  1,   0  2  2,   5  7  2,   0  1  3,
                    0  2  3,   4  9  3,   7  9  3,  -1  0  4,   0  2  4,  -7 10  4,
                   -3 10  4,   0 11  4,   2 16  4,   4  3  5,   3  7  5,   3 10  5,
                    3 14  5,  -8  2  6,  -4  1  7,   4  3  7,   0  8  7,  -5 13  7,
                       (   16 More NOT listed: see .ckf listing file)
    Alert level G
    PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite         78 Note
    PLAT003_ALERT_2_G Number of Uiso or U(i,j)  Restrained non-H-Atoms        270 Report
    PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms ..............          5 Report
                  H17A    H20A    H21     H18B    H20B
    PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records          4 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          6 Report
    PLAT176_ALERT_4_G The CIF-Embedded .res File Contains SADI Records          2 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
    PLAT188_ALERT_3_G A Non-default SIMU Restraint Value has been used     0.0070 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     0.0050 Report
    PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd    6)       100% Note
    PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd    8)       100% Note
    PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd    6)      13.77 Check
    PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd    8)       4.23 Check
    PLAT432_ALERT_2_G Short Inter X...Y Contact  C107     ..C292     .       3.11 Ang.
                                                1-x,1/2+y,3/2-z  =      2_656 Check
    PLAT606_ALERT_4_G Solvent Accessible VOID(S) in  Crystal Structure          ! Info
    PLAT760_ALERT_1_G CIF Contains no Torsion Angles .................          ? Info
    PLAT794_ALERT_5_G Tentative Bond Valency for Co1       (III)     .       3.59 Info
    And 3 other PLAT794 Alerts
    More ...PLAT794_ALERT_5_G Tentative Bond Valency for Co2       (III)     .       3.67 Info
    PLAT794_ALERT_5_G Tentative Bond Valency for Co3       (III)     .       3.73 Info
    PLAT794_ALERT_5_G Tentative Bond Valency for Co4       (III)     .       3.64 Info
    PLAT802_ALERT_4_G CIF Input Record(s) with more than 80 Characters          1 Info
    PLAT860_ALERT_3_G Number of Least-Squares Restraints .............       1552 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]=       1.24 Note
                    1  0  0,   0  2  0,   0  1  1,   0  0  2,
    PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600        299 Note
    PLAT933_ALERT_2_G Number of HKL-OMIT Records in Embedded .res File         47 Note
                   -4  4 11,   1 15  1,  -3 10  4,   5  8  1,   1 16  0,   4  9  3,
                   -4  5  9,   3 10  5,   0 11  4,  -3  2 10,   3  7  5,  -2 12  9,
                    5  7  2,   5  7 11,  -1  2 15,  -1 14  7,  -5 13  7,   0  0  2,
                    4  3  7,  -3 11 13,   0  2  3,  -8  2  6,   7  6  0,   4  3  5,
                   -2  1 11,   0  8  7,   0  1  3,   2  3 19,  -1 16  1,   2 16  4,
                    0  2  2,   0  2  4,  -3  3 10,   7 12  1,  -2  1 15,   2  4 11,
                    2  0 10,  -4  1  7,  -5  5  1,  -5  7  1,   7  4  0,  -1  0  4,
                    3 15 10,   7  9  3,   3 14  5,  -7 10  4,   0  7 13,
    PLAT941_ALERT_3_G Average HKL Measurement Multiplicity ...........        2.0 Low
    PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ...........      1.839 Note
                  Predicted wR2: Based on SigI**2 13.09 or SHELX Weight 27.53
    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
       6 ALERT level B = A potentially serious problem, consider carefully
      16 ALERT level C = Check. Ensure it is not caused by an omission or oversight
      33 ALERT level G = General information/check it is not something unexpected

       1 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
      13 ALERT type 3 Indicator that the structure quality may be low
      14 ALERT type 4 Improvement, methodology, query or suggestion
       6 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_6331_terephthalate - ellipsoid plot

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