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# checkCIF/PLATON (full publication check)

Structure factors have been supplied for datablock(s) HK-03-076A

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: HK-03-076A

`Bond precision:` | `C-C = 0.0196 A` | `Wavelength=0.71073`

`Cell:` | `a=18.731(3)` | `b=26.727(4)` | `c=8.3344(9)`
| `alpha=90` | `beta=92.916(9)` | `gamma=90`
`Temperature:` | `100 K` | `` | ``

`` | `Calculated` | `Reported`
`Volume` | `4167.0(10)` | `4167.0(10)`
`Space group` | `C 2/c` | `C 2/c`
`Hall group` | `-C 2yc` | `-C 2yc`
`Moiety formula` | `C15 H14 N, Br3 Pb [+ solvent]` | `C15 H14 N, Br3 Pb`
`Sum formula` | `C15 H14 Br3 N Pb [+ solvent]` | `C15 H14 Br3 N Pb`
`Mr` | `655.17` | `655.19`
`Dx,g cm-3` | `2.089` | `2.089`
`Z` | `8` | `8`
`Mu (mm-1)` | `13.842` | `13.842`
`F000` | `2384.0` | `2384.0`
`F000'` | `2353.79` | ``
`h,k,lmax` | `23,33,10` | `23,33,10`
`Nref` | `4338` | `10626`
`Tmin,Tmax` | `0.520,0.758` | `1.000,1.000`
`Tmin'` | `0.164` | ``

`Correction method= # Reported T Limits: Tmin=1.000 Tmax=1.000 AbsCorr = MULTI-SCAN` | ``

`Data completeness= 2.450` | `Theta(max)= 26.518`

`R(reflections)= 0.0968( 7138)` | `wR2(reflections)= 0.2603( 10626)`
`S = 0.999` | `Npar= 160`

    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
    RINTA01_ALERT_3_C  The value of Rint is greater than 0.12
                Rint given   0.125
    PLAT084_ALERT_3_C High wR2 Value (i.e. > 0.25) ...................       0.26 Report
    PLAT342_ALERT_3_C Low Bond Precision on  C-C Bonds ...............    0.01961 Ang.
    PLAT420_ALERT_2_C D-H Bond Without Acceptor  N1       --H1C      .     Please Check
    PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.600         39 Report
                   22  0  0, -22  0  2, -20  0  2, -18  0  2, -21  1  2, -19  1  2,
                  -22  2  2, -20  2  2, -21  3  2, -20  4  2, -21  5  2,  14  6  2,
                   14  8  2,  13 19  2, -20  2  3, -21  3  3, -20  4  3, -21  5  3,
                  -20  6  3, -21  7  3, -20  8  3,   6  8  3, -20 10  3, -18 12  3,
                  -19 13  3, -10 14  3,  -6 14  3, -18  0  4,   9 15  4, -10 26  4,
                       (    9 More Missing: see the .ckf listing file)
    PLAT918_ALERT_3_C Reflection(s) with I(obs) much Smaller I(calc) .          1 Check
    Alert level G
    PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          8 Note
    PLAT003_ALERT_2_G Number of Uiso or U(i,j)  Restrained non-H-Atoms         16 Report
    PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension          1 Info
    PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms ..............          3 Report
                  H1A   H1B   H1C
    PLAT072_ALERT_2_G SHELXL First  Parameter in WGHT  Unusually Large       0.17 Report
    PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records          2 Report
    PLAT176_ALERT_4_G The CIF-Embedded .res File Contains SADI Records          1 Report
    PLAT186_ALERT_4_G The CIF-Embedded .res File Contains ISOR Records          2 Report
    PLAT191_ALERT_3_G A Non-default SADI Restraint Value has been used     0.0010 Report
    PLAT233_ALERT_4_G Hirshfeld (M-X Solvent)    Pb1      --Br4_b    .        7.5 s.u.
    PLAT606_ALERT_4_G Solvent Accessible VOID(S) in  Crystal Structure          ! Info
    PLAT794_ALERT_5_G Tentative Bond Valency for Pb1       (II)      .       2.62 Info
    PLAT860_ALERT_3_G Number of Least-Squares Restraints .............        105 Note
    PLAT869_ALERT_4_G ALERTS Related to the Use of SQUEEZE  Suppressed          ! Info
    PLAT870_ALERT_4_G ALERTS Related to Twinning Effects Suppressed ..          ! Info
    PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         47 Note
    PLAT933_ALERT_2_G Number of HKL-OMIT Records in Embedded .res File         67 Note
                    4 -2 -2,  -2 -2 -3,  -9 -9 -4,  -3 -3 -4,   3 -1-10,  -3  1 10,
                  -10 14  3,   1 -1-10,  -8-14 -3, -14 -6 -2,  10-14 -3,  -7-15 -3,
                   -6  4  4,  16  2  2, -12-12 -2, -10 12  4,  -6-22 -2,  17  3  2,
                   -9 11  2,   1  1  5,  15 -7 -3,  -1 -1 -5, -14 -8 -2, -10-12 -4,
                    4  2  2, -13-11 -3, -13-19 -2,  -8 -6 -3,  -6 -8 -3,  -7-23 -2,
                    6-14 -3,  -9-15 -4, -12-14 -3, -11-15 -6,  -7-21 -2, -11 13  6,
                    9-15 -3,  -8-10 -4,  -2-18 -2,   9 15  4,  10 16  4,  -9-11 -1,
                  -13  5  4, -13-21 -2,  -6-20 -2,  -9 13  3,   0 -2-10,  13 -9 -3,
                  -12  8  2,  -8 -6 -4,
    PLAT941_ALERT_3_G Average HKL Measurement Multiplicity ...........        2.5 Low
    PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ...........      2.746 Note
                  Predicted wR2: Based on SigI**2  9.48 or SHELX Weight 26.07
       0 ALERT level A = Most likely a serious problem - resolve or explain
       0 ALERT level B = A potentially serious problem, consider carefully
       6 ALERT level C = Check. Ensure it is not caused by an omission or oversight
      19 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
       8 ALERT type 3 Indicator that the structure quality may be low
       8 ALERT type 4 Improvement, methodology, query or suggestion
       4 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 HK-03-076A - ellipsoid plot

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