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# checkCIF/PLATON (full publication check)

Structure factors have been supplied for datablock(s) AC_0003_Gd

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: AC_0003_Gd

`Bond precision:` | `C-C = 0.0108 A` | `Wavelength=0.71073`

`Cell:` | `a=43.192(3)` | `b=9.8935(6)` | `c=17.0617(9)`
| `alpha=90` | `beta=90` | `gamma=90`
`Temperature:` | `100 K` | `` | ``

`` | `Calculated` | `Reported`
`Volume` | `7290.8(8)` | `7290.8(7)`
`Space group` | `P n a 21` | `P n a 21`
`Hall group` | `P 2c -2n` | `P 2c -2n`
`Moiety formula` | `C68 H50 F18 Gd2 O16, C4 H10 O2` | `C68 H50 F18 Gd2 O16, C4 H10 O2`
`Sum formula` | `C72 H60 F18 Gd2 O18` | `C72 H60 F18 Gd2 O18`
`Mr` | `1869.70` | `1869.70`
`Dx,g cm-3` | `1.703` | `1.703`
`Z` | `4` | `4`
`Mu (mm-1)` | `1.919` | `1.919`
`F000` | `3704.0` | `3704.0`
`F000'` | `3705.17` | ``
`h,k,lmax` | `56,12,22` | `56,12,22`
`Nref` | `16795[ 8681]` | `16750`
`Tmin,Tmax` | `0.794,0.841` | `0.847,0.928`
`Tmin'` | `0.794` | ``

`Correction method= # Reported T Limits: Tmin=0.847 Tmax=0.928 AbsCorr = MULTI-SCAN` | ``

`Data completeness= 1.93/1.00` | `Theta(max)= 27.530`

`R(reflections)= 0.0387( 14918)` | `wR2(reflections)= 0.0820( 16750)`
`S = 1.029` | `Npar= 1173`

    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
    PLAT090_ALERT_3_C Poor Data / Parameter Ratio (Zmax > 18) ........       7.39 Note
    PLAT213_ALERT_2_C Atom F13             has ADP max/min Ratio .....        3.7 prolat
    PLAT220_ALERT_2_C NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        3.2 Ratio
    PLAT242_ALERT_2_C Low   MainResAtom  Ueq as Compared to Neighbours        C45 Check
    PLAT250_ALERT_2_C Large U3/U1 Ratio for <U(i,j)> Tensor(Resd    2)        2.1 Note
    PLAT260_ALERT_2_C Large Average Ueq of Residue Including       O19      0.116 Check
    PLAT260_ALERT_2_C Large Average Ueq of Residue Including       O17      0.113 Check
    PLAT342_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0108 Ang.
    PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.600          3 Report
                    3  3  0,   5  1  0,  20  1  0,
    Alert level G
    PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite         55 Note
    PLAT003_ALERT_2_G Number of Uiso or U(i,j)  Restrained non-H-Atoms         44 Report
    PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT  Unusually Large       9.43 Why ?
    PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C52              3.95 Check
    PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C52B             3.95 Check
    PLAT171_ALERT_4_G The CIF-Embedded .res File Contains EADP 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          1 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     0.0050 Report
    PLAT188_ALERT_3_G A Non-default SIMU Restraint Value has been used     0.0050 Report
    PLAT189_ALERT_3_G A Non-default SAME Restraint Value for First Par     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
    PLAT242_ALERT_2_G Low   MainResAtom  Ueq as Compared to Neighbours        C20 Check
    And 2 other PLAT242 Alerts
    More ...PLAT242_ALERT_2_G Low   MainResAtom  Ueq as Compared to Neighbours        C25 Check
    PLAT242_ALERT_2_G Low   MainResAtom  Ueq as Compared to Neighbours        C64 Check
    PLAT301_ALERT_3_G Main Residue  Disorder ..............(Resd    1)        13% Note
    PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd    2)       100% Note
    PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd    3)       100% Note
    PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd    2)       9.57 Check
    PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd    3)       6.43 Check
    PLAT398_ALERT_2_G Deviating  C-O-C   Angle From 120 for O19      .      145.2 Degree
    PLAT398_ALERT_2_G Deviating  C-O-C   Angle From 120 for O17      .      134.6 Degree
    PLAT410_ALERT_2_G Short Intra H...H Contact  H47      ..H50B     .       2.03 Ang.
                                                          x,y,z  =      1_555 Check
    PLAT410_ALERT_2_G Short Intra H...H Contact  H53B     ..H60      .       1.92 Ang.
                                                          x,y,z  =      1_555 Check
    PLAT413_ALERT_2_G Short Inter XH3 .. XHn     H16      ..H69B     .       2.04 Ang.
                                             1/2-x,1/2+y,-1/2+z  =      3_554 Check
    PLAT432_ALERT_2_G Short Inter X...Y Contact  F1B      ..C27      .       2.78 Ang.
                                                        x,1+y,z  =      1_565 Check
    PLAT432_ALERT_2_G Short Inter X...Y Contact  C36      ..C69      .       3.20 Ang.
                                             1/2-x,1/2+y,-1/2+z  =      3_554 Check
    PLAT434_ALERT_2_G Short Inter HL..HL Contact F7       ..F2B      .       2.70 Ang.
                                                       x,-1+y,z  =      1_545 Check
    PLAT434_ALERT_2_G Short Inter HL..HL Contact F11      ..F14      .       2.65 Ang.
                                                  1-x,-y,-1/2+z  =      2_654 Check
    And 2 other PLAT434 Alerts
    More ...PLAT434_ALERT_2_G Short Inter HL..HL Contact F12      ..F17      .       2.80 Ang.
                                                       x,-1+y,z  =      1_545 Check
    PLAT434_ALERT_2_G Short Inter HL..HL Contact F13      ..F3B      .       2.73 Ang.
                                             1/2-x,-1/2+y,1/2+z  =      3_545 Check
    PLAT790_ALERT_4_G Centre of Gravity not Within Unit-Cell: Resd.  #          3 Note
                  C4 H10 O2
    PLAT794_ALERT_5_G Tentative Bond Valency for Gd1       (III)     .       3.47 Info
    PLAT794_ALERT_5_G Tentative Bond Valency for Gd2       (III)     .       3.41 Info
    PLAT860_ALERT_3_G Number of Least-Squares Restraints .............        630 Note
    PLAT910_ALERT_3_G Missing FCF Reflection(s) Below Theta(Min)[Deg]=       1.52 Note
                    2  0  0,
    PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         11 Note
    PLAT933_ALERT_2_G Number of HKL-OMIT Records in Embedded .res File          3 Note
                    3  3  0,  20  1  0,   5  1  0,
    PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ...........      2.224 Note
                  Predicted wR2: Based on SigI**2  3.69 or SHELX Weight  7.97 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
       0 ALERT level B = A potentially serious problem, consider carefully
       9 ALERT level C = Check. Ensure it is not caused by an omission or oversight
      44 ALERT level G = General information/check it is not something unexpected

       0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
      25 ALERT type 2 Indicator that the structure model may be wrong or deficient
      11 ALERT type 3 Indicator that the structure quality may be low
      14 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 23/04/2026; check.def file version of 30/03/2026

Datablock AC_0003_Gd - ellipsoid plot

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