# checkCIF/PLATON (full publication check)

Structure factors have been supplied for datablock(s) I

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.

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

Structure factor report
Datablock: I

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

`Cell:` | `a=12.0548(6)` | `b=10.9576(5)` | `c=27.2900(15)`
| `alpha=90` | `beta=91.537(3)` | `gamma=90`
`Temperature:` | `100 K` | `` | ``

`` | `Calculated` | `Reported`
`Volume` | `3603.5(3)` | `3603.5(3)`
`Space group` | `P 21/c` | `P 1 21/c 1`
`Hall group` | `-P 2ybc` | `-P 2ybc`
`Moiety formula` | `C33 H49 N2 O3 P Pd, H2 O` | `C33 H49 N2 O3 P Pd, H2 O`
`Sum formula` | `C33 H51 N2 O4 P Pd` | `C33 H51 N2 O4 P Pd`
`Mr` | `677.13` | `677.13`
`Dx,g cm-3` | `1.248` | `1.248`
`Z` | `4` | `4`
`Mu (mm-1)` | `0.594` | `0.594`
`F000` | `1424.0` | `1424.0`
`F000'` | `1420.91` | ``
`h,k,lmax` | `16,14,36` | `16,14,36`
`Nref` | `9174` | `9042`
`Tmin,Tmax` | `0.886,0.931` | `0.856,0.932`
`Tmin'` | `0.852` | ``

`Correction method= MULTI-SCAN` | ``

`Data completeness= 0.986` | `Theta(max)= 28.540`

`R(reflections)= 0.0484( 6879)` | `wR2(reflections)= 0.1128( 9042)`

`S = 1.075` | `Npar= 391`

    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
    PLAT241_ALERT_2_C High      Ueq as Compared to Neighbors for .....        C10 Check
    PLAT906_ALERT_3_C Large K value in the Analysis of Variance ......     15.225 Check
    PLAT906_ALERT_3_C Large K value in the Analysis of Variance ......      2.724 Check
    PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          4 Report
    PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....          1 Note
    Alert level G
    PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.       5.89 Why ?
    PLAT605_ALERT_4_G Structure Contains Solvent Accessible VOIDS of .        205 A**3
    PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         86 Do !
                C5  -C4  -PD1 -O1     79.00  6.00   1.555   1.555   1.555   1.555
    And 2 other PLAT710 Alerts
    PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         87 Do !
                C6  -C4  -PD1 -O1    -98.00  6.00   1.555   1.555   1.555   1.555
    PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         92 Do !
                O2  -O1  -PD1 -C4    -95.00  6.00   1.555   1.555   1.555   1.555
    PLAT869_ALERT_4_G ALERTS Related to the use of SQUEEZE Suppressed           ! Info
    PLAT910_ALERT_3_G Missing # of FCF Reflections Below Th(Min) .....          2 Report
    PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600        129 Note
    PLAT961_ALERT_5_G Dataset Contains no Negative Intensities .......     Please Check
       0 ALERT level A = Most likely a serious problem - resolve or explain
       0 ALERT level B = A potentially serious problem, consider carefully
       5 ALERT level C = Check. Ensure it is not caused by an omission or oversight
       9 ALERT level G = General information/check it is not something unexpected

       0 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
       5 ALERT type 3 Indicator that the structure quality may be low
       6 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 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 20/08/2014; check.def file version of 18/08/2014

Datablock I - ellipsoid plot

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