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# checkCIF/PLATON (full publication check)

Structure factors have been supplied for datablock(s) Cherif_BK7

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: Cherif_BK7

`Bond precision:` | `C-C = 0.0032 A` | `Wavelength=0.71073`

`Cell:` | `a=13.2178(5)` | `b=15.9264(7)` | `c=16.6112(7)`
| `alpha=83.632(2)` | `beta=78.924(2)` | `gamma=75.508(2)`
`Temperature:` | `100 K` | `` | ``

`` | `Calculated` | `Reported`
`Volume` | `3315.3(2)` | `3315.3(2)`
`Space group` | `P -1` | `P -1`
`Hall group` | `-P 1` | `-P 1`
`Moiety formula` | `C24 H21 Cu2 N4 O12 P3, 2(H3 O4 P)` | `C24 H21 Cu2 N4 O12 P3, 2(H3 O4 P)`
`Sum formula` | `C24 H27 Cu2 N4 O20 P5` | `C24 H27 Cu2 N4 O20 P5`
`Mr` | `973.45` | `973.42`
`Dx,g cm-3` | `1.950` | `1.950`
`Z` | `4` | `4`
`Mu (mm-1)` | `1.621` | `1.621`
`F000` | `1968.0` | `1968.0`
`F000'` | `1973.57` | ``
`h,k,lmax` | `19,23,24` | `19,23,24`
`Nref` | `21312` | `21231`
`Tmin,Tmax` | `0.777,0.837` | `0.726,0.850`
`Tmin'` | `0.772` | ``

`Correction method= # Reported T Limits: Tmin=0.726 Tmax=0.850 AbsCorr = MULTI-SCAN` | ``

`Data completeness= 0.996` | `Theta(max)= 31.090`

`R(reflections)= 0.0382( 15937)` | `wR2(reflections)= 0.0939( 21231)`
`S = 1.013` | `Npar= 1013`

    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
    PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.600          3 Report
                    4  0  0,  -1  1  1,  -5  4  2,
    PLAT977_ALERT_2_C Check Negative Difference Density on H39P      .      -0.38 eA-3
    Alert level G
    PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms ..............         22 Report
                  H2P     H4P     H6P     H8P     H11P    H17P    H18P    H21P
                  H25P    H27P    H12P    H13P    H14P    H28P    H30P    H31P
                  H32P    H33P    H34P    H37P    H38P    H39P
    PLAT154_ALERT_1_G The s.u.'s on the Cell Angles are Equal ..(Note)      0.002 Degree
    PLAT480_ALERT_4_G Long H...A H-Bond Reported H1A      ..O32      .       2.66 Ang.
    And 7 other PLAT480 Alerts
    More ...PLAT480_ALERT_4_G Long H...A H-Bond Reported H10      ..O9       .       2.64 Ang.
    PLAT480_ALERT_4_G Long H...A H-Bond Reported H22      ..O3       .       2.63 Ang.
    PLAT480_ALERT_4_G Long H...A H-Bond Reported H33      ..O34      .       2.63 Ang.
    PLAT480_ALERT_4_G Long H...A H-Bond Reported H34      ..O20      .       2.63 Ang.
    PLAT480_ALERT_4_G Long H...A H-Bond Reported H37      ..O24      .       2.61 Ang.
    PLAT480_ALERT_4_G Long H...A H-Bond Reported H45      ..O39      .       2.63 Ang.
    PLAT480_ALERT_4_G Long H...A H-Bond Reported H46      ..O23      .       2.61 Ang.
    PLAT484_ALERT_4_G Round D-H..A Angle Rep for C1       ..O1       .        113 Degree
    And 33 other PLAT484 Alerts
    More ...PLAT484_ALERT_4_G Round D-H..A Angle Rep for C1       ..O32      .        116 Degree
    PLAT484_ALERT_4_G Round D-H..A Angle Rep for C10      ..O9       .        112 Degree
    PLAT484_ALERT_4_G Round D-H..A Angle Rep for C10      ..O26      .        135 Degree
    PLAT484_ALERT_4_G Round D-H..A Angle Rep for C13      ..O7       .        146 Degree
    PLAT484_ALERT_4_G Round D-H..A Angle Rep for C14      ..O21      .        158 Degree
    PLAT484_ALERT_4_G Round D-H..A Angle Rep for C22      ..O3       .        112 Degree
    PLAT484_ALERT_4_G Round D-H..A Angle Rep for C26      ..O2       .        163 Degree
    PLAT484_ALERT_4_G Round D-H..A Angle Rep for C33      ..O34      .        159 Degree
    PLAT484_ALERT_4_G Round D-H..A Angle Rep for C34      ..O20      .        112 Degree
    PLAT484_ALERT_4_G Round D-H..A Angle Rep for C37      ..O24      .        111 Degree
    PLAT484_ALERT_4_G Round D-H..A Angle Rep for C45      ..O12      .        140 Degree
    PLAT484_ALERT_4_G Round D-H..A Angle Rep for C45      ..O39      .        113 Degree
    PLAT484_ALERT_4_G Round D-H..A Angle Rep for C46      ..O23      .        112 Degree
    PLAT484_ALERT_4_G Round D-H..A Angle Rep for C46      ..O39      .        116 Degree
    PLAT484_ALERT_4_G Round D-H..A Angle Rep for O4       ..O36      .        175 Degree
    PLAT484_ALERT_4_G Round D-H..A Angle Rep for O6       ..O7       .        175 Degree
    PLAT484_ALERT_4_G Round D-H..A Angle Rep for O8       ..O35      .        143 Degree
    PLAT484_ALERT_4_G Round D-H..A Angle Rep for O11      ..O26      .        178 Degree
    PLAT484_ALERT_4_G Round D-H..A Angle Rep for O12      ..O36      .        170 Degree
    PLAT484_ALERT_4_G Round D-H..A Angle Rep for O13      ..O1       .        150 Degree
    PLAT484_ALERT_4_G Round D-H..A Angle Rep for O14      ..O10      .        164 Degree
    PLAT484_ALERT_4_G Round D-H..A Angle Rep for O17      ..O40      .        141 Degree
    PLAT484_ALERT_4_G Round D-H..A Angle Rep for O18      ..O19      .        172 Degree
    PLAT484_ALERT_4_G Round D-H..A Angle Rep for O25      ..O10      .        171 Degree
    PLAT484_ALERT_4_G Round D-H..A Angle Rep for O27      ..O22      .        174 Degree
    PLAT484_ALERT_4_G Round D-H..A Angle Rep for O28      ..O22      .        165 Degree
    PLAT484_ALERT_4_G Round D-H..A Angle Rep for O30      ..O26      .        164 Degree
    PLAT484_ALERT_4_G Round D-H..A Angle Rep for O31      ..O23      .        175 Degree
    PLAT484_ALERT_4_G Round D-H..A Angle Rep for O32      ..O29      .        154 Degree
    PLAT484_ALERT_4_G Round D-H..A Angle Rep for O33      ..O19      .        155 Degree
    PLAT484_ALERT_4_G Round D-H..A Angle Rep for O34      ..O20      .        178 Degree
    PLAT484_ALERT_4_G Round D-H..A Angle Rep for O37      ..O3       .        176 Degree
    PLAT484_ALERT_4_G Round D-H..A Angle Rep for O38      ..O7       .        156 Degree
    PLAT790_ALERT_4_G Centre of Gravity not Within Unit-Cell: Resd.  #          5 Note
                  H3 O4 P
    PLAT790_ALERT_4_G Centre of Gravity not Within Unit-Cell: Resd.  #          6 Note
                  H3 O4 P
    PLAT794_ALERT_5_G Tentative Bond Valency for Cu1       (II)      .       2.16 Info
    And 3 other PLAT794 Alerts
    More ...PLAT794_ALERT_5_G Tentative Bond Valency for Cu2       (II)      .       2.18 Info
    PLAT794_ALERT_5_G Tentative Bond Valency for Cu3       (II)      .       2.19 Info
    PLAT794_ALERT_5_G Tentative Bond Valency for Cu4       (II)      .       2.17 Info
    PLAT910_ALERT_3_G Missing FCF Reflection(s) Below Theta(Min)[Deg]=       1.32 Note
                    0  0  1,
    PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         73 Note
    PLAT913_ALERT_3_G Missing # of Very Strong Reflections in FCF ....          1 Note
                    4  0  0,
    PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ...........      2.484 Note
                  Predicted wR2: Based on SigI**2  3.78 or SHELX Weight  9.27
    PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.         10 Info
       0 ALERT level A = Most likely a serious problem - resolve or explain
       0 ALERT level B = A potentially serious problem, consider carefully
       2 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

       1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
       2 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
      45 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 Cherif_BK7 - ellipsoid plot

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