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# checkCIF/PLATON (full publication check)

Structure factors have been supplied for datablock(s) ns1_018_01

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: ns1_018_01

`Bond precision:` | `C-C = 0.0064 A` | `Wavelength=0.71073`

`Cell:` | `a=25.1038(17)` | `b=9.9417(7)` | `c=29.465(2)`
| `alpha=90` | `beta=113.641(3)` | `gamma=90`
`Temperature:` | `100 K` | `` | ``

`` | `Calculated` | `Reported`
`Volume` | `6736.6(8)` | `6736.6(8)`
`Space group` | `P 21/c` | `P 21/c`
`Hall group` | `-P 2ybc` | `-P 2ybc`
`Moiety formula` | `4(C25 H46 Au2 Cl2 P2), 3(C6 H5 Cl)` | `4(C25 H46 Au2 Cl2 P2), 3(C6 H5 Cl)`
`Sum formula` | `C118 H199 Au8 Cl11 P8` | `C118 H199 Au8 Cl11 P8`
`Mr` | `3831.24` | `3831.20`
`Dx,g cm-3` | `1.889` | `1.889`
`Z` | `2` | `2`
`Mu (mm-1)` | `9.032` | `9.032`
`F000` | `3692.0` | `3692.0`
`F000'` | `3667.49` | ``
`h,k,lmax` | `31,12,36` | `31,12,36`
`Nref` | `13455` | `13390`
`Tmin,Tmax` | `0.521,0.709` | `0.438,0.945`
`Tmin'` | `0.051` | ``

`Correction method= # Reported T Limits: Tmin=0.438 Tmax=0.945 AbsCorr = MULTI-SCAN` | ``

`Data completeness= 0.995` | `Theta(max)= 26.135`

`R(reflections)= 0.0236( 12465)` | `wR2(reflections)= 0.0478( 13390)`
`S = 1.181` | `Npar= 673`

    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
    PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ......      2.035 Check
    PLAT971_ALERT_2_C Check Calcd Resid. Dens.  0.91Ang From Au2             1.54 eA-3
    Alert level G
    PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite         14 Note
    PLAT003_ALERT_2_G Number of Uiso or U(i,j)  Restrained non-H-Atoms          6 Report
    PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT  Unusually Large      25.17 Why ?
    PLAT175_ALERT_4_G The CIF-Embedded .res File Contains SAME Records          1 Report
    PLAT177_ALERT_4_G The CIF-Embedded .res File Contains DELU Records          1 Report
    PLAT186_ALERT_4_G The CIF-Embedded .res File Contains ISOR Records          1 Report
    PLAT192_ALERT_3_G A Non-default DELU Restraint Value for First Par     0.0050 Report
    PLAT299_ALERT_4_G Atom Site Occupancy Constrained at .............        0.5 Check
                  Cl6     C58     C59     C60     C61     C62     C63     H59
                  H60     H61     H62     H63
    PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd    4)       100% Note
    PLAT789_ALERT_4_G Atoms with Negative _atom_site_disorder_group  #         12 Check
    PLAT822_ALERT_4_G CIF-embedded .res Contains Negative PART Numbers          1 Check
    PLAT860_ALERT_3_G Number of Least-Squares Restraints .............         63 Note
    PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         64 Note
    PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ...........      2.043 Note
                  Predicted wR2: Based on SigI**2  2.34 or SHELX Weight  4.04
    PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          0 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
      15 ALERT level G = General information/check it is not something unexpected

       0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
       5 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
       8 ALERT type 4 Improvement, methodology, query or suggestion
       1 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 04/06/2025; check.def file version of 30/05/2025

Datablock ns1_018_01 - ellipsoid plot

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