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# checkCIF/PLATON (full publication check)

Structure factors have been supplied for datablock(s) AC_0004_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_0004_Gd

`Bond precision:` | `C-C = 0.0021 A` | `Wavelength=0.71073`

`Cell:` | `a=10.9296(7)` | `b=17.4659(11)` | `c=18.5471(12)`
| `alpha=92.743(3)` | `beta=100.747(3)` | `gamma=103.664(3)`
`Temperature:` | `100 K` | `` | ``

`` | `Calculated` | `Reported`
`Volume` | `3364.3(4)` | `3364.3(4)`
`Space group` | `P -1` | `P -1`
`Hall group` | `-P 1` | `-P 1`
`Moiety formula` | `C68 H50 F18 Gd2 O16` | `C68 H50 F18 O10 Gd2`
`Sum formula` | `C68 H50 F18 Gd2 O16` | `C68 H50 F18 Gd2 O16`
`Mr` | `1779.58` | `1779.58`
`Dx,g cm-3` | `1.757` | `1.757`
`Z` | `2` | `2`
`Mu (mm-1)` | `2.072` | `2.072`
`F000` | `1752.0` | `1752.0`
`F000'` | `1752.53` | ``
`h,k,lmax` | `15,25,26` | `15,25,26`
`Nref` | `21705` | `21555`
`Tmin,Tmax` | `0.696,0.813` | `0.744,0.862`
`Tmin'` | `0.682` | ``

`Correction method= # Reported T Limits: Tmin=0.744 Tmax=0.862 AbsCorr = MULTI-SCAN` | ``

`Data completeness= 0.993` | `Theta(max)= 31.143`

`R(reflections)= 0.0212( 19491)` | `wR2(reflections)= 0.0520( 21555)`
`S = 1.026` | `Npar= 941`

    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
    PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ     Please Check
                  Calc: C68 H50 F18 Gd2 O16
                  Rep.: C68 H50 F18 O10 Gd2
    PLAT213_ALERT_2_C Atom F4              has ADP max/min Ratio .....        3.9 prolat
    PLAT220_ALERT_2_C NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        3.1 Ratio
    PLAT220_ALERT_2_C NonSolvent   Resd 1  F   Ueq(max)/Ueq(min) Range        4.3 Ratio
    PLAT411_ALERT_2_C Short Inter H...H Contact  H12      ..H12      .       2.14 Ang.
                                                    1-x,1-y,1-z  =      2_666 Check
    PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.600         15 Report
                    1  0  0,  -1  2  0,   0  2  0,   2 -2  2,  -1 -1  2,   0 -1  2,
                   -1  1  2,  -1  2  2, -12  8  7, -11  8  7, -12  7  8, -12  8  8,
                  -11  8  8, -12  7  9, -12  8  9,
    PLAT971_ALERT_2_C Check Calcd Resid. Dens.  0.70Ang From Gd2             1.72 eA-3
    Alert level G
    FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
                _chemical_formula_sum and _chemical_formula_moiety. This is
                usually due to the moiety formula being in the wrong format.
                Atom count from _chemical_formula_sum:   C68 H50 F18 Gd2 O16
                Atom count from _chemical_formula_moiety:C68 H50 F18 Gd2 O10
    PLAT154_ALERT_1_G The s.u.'s on the Cell Angles are Equal ..(Note)      0.003 Degree
    PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Gd1      --O3       .        6.2 s.u.
    And 4 other PLAT232 Alerts
    More ...PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Gd1      --O6       .        5.2 s.u.
    PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Gd1      --O8       .        7.4 s.u.
    PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Gd2      --O9       .        5.2 s.u.
    PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Gd2      --O11      .        5.4 s.u.
    PLAT242_ALERT_2_G Low   MainResAtom  Ueq as Compared to Neighbours        C21 Check
    PLAT794_ALERT_5_G Tentative Bond Valency for Gd1       (III)     .       3.43 Info
    PLAT794_ALERT_5_G Tentative Bond Valency for Gd2       (III)     .       3.44 Info
    PLAT910_ALERT_3_G Missing FCF Reflection(s) Below Theta(Min)[Deg]=       1.57 Note
                    0  1  0,   0  0  1,
    PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600        132 Note
    PLAT913_ALERT_3_G Missing # of Very Strong Reflections in FCF ....          1 Note
                    2 -2  2,
    PLAT933_ALERT_2_G Number of HKL-OMIT Records in Embedded .res File          4 Note
                   -1 -1  2,  -1  2  0,   0 -1  2,   0  2  0,
    PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ...........      3.581 Note
                  Predicted wR2: Based on SigI**2  1.46 or SHELX Weight  5.07 Note
    PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          7 Info
       0 ALERT level A = Most likely a serious problem - resolve or explain
       0 ALERT level B = A potentially serious problem, consider carefully
       7 ALERT level C = Check. Ensure it is not caused by an omission or oversight
      16 ALERT level G = General information/check it is not something unexpected

       3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
      13 ALERT type 2 Indicator that the structure model may be wrong or deficient
       3 ALERT type 3 Indicator that the structure quality may be low
       1 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_0004_Gd - ellipsoid plot

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