# checkCIF/PLATON report (publication check)

    No syntax errors found.                               CIF dictionary
    Please wait while processing ....                     Interpreting this report

Datablock: shelxl

`Bond precision:` | `C-C = 0.0051 A` | `Wavelength=0.71073`

`Cell:` | `a=18.8707(11)` | `b=13.9159(8)` | `c=12.4345(7)`
| `alpha=90` | `beta=95.581(3)` | `gamma=90`

`` | `Calculated` | `Reported`
`Volume` | `3249.9(3)` | `3249.8(3)`
`Space group` | `C 2/c` | `C 2/c`
`Hall group` | `-C 2yc` | `-C 2yc`
`Moiety formula` | `C50 H32 N2` | `C50 H32 N2`
`Sum formula` | `C50 H32 N2` | `C50 H32 N2`
`Mr` | `660.78` | `660.78`
`Dx,g cm-3` | `1.350` | `1.351`
`Z` | `4` | `4`
`Mu (mm-1)` | `0.078` | `0.078`
`F000` | `1384.0` | `1384.0`
`F000'` | `1384.50` | ``
`h,k,lmax` | `22,16,14` | `22,16,14`
`Nref` | `2972` | `2900`
`Tmin,Tmax` | `0.991,0.992` | `0.952,0.991`
`Tmin'` | `0.955` | ``

`Correction method= 'MULTI-SCAN'` | ``

`Data completeness= Ratio = 0.976` | `Theta(max)= 25.350`

`R(reflections)= 0.0579( 1261)` | `wR2(reflections)= 0.1311( 2900)`

`S = 0.963` | `Npar= 235`

    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 B
    PLAT410_ALERT_2_B Short Intra H...H Contact  H2     ..  H13     ..       1.86 Ang.

| Author Response: H2 and H13 are intrinsically close as a result of the structure. This collision causes a torsion of the molecule which still keeps the two hydrogens close.

    Alert level C
    RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
                Rint given   0.142
    PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.14
    PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         43 Perc.
    PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5
       0 ALERT level A = In general: serious problem
       1 ALERT level B = Potentially serious problem
       4 ALERT level C = Check and explain
       0 ALERT level G = General alerts; check

       0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
       1 ALERT type 2 Indicator that the structure model may be wrong or deficient
       4 ALERT type 3 Indicator that the structure quality may be low
       0 ALERT type 4 Improvement, methodology, query or suggestion
       0 ALERT type 5 Informative message, check

Publication of your CIF You should always 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 the submission requirements of the journal and these should be commented upon in the discussion or experimental section of a paper - after all, they might represent an interesting feature. 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 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 14/11/2006; check.def file version of 13/11/2006

Datablock shelxl - ellipsoid plot

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