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.

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Structure factor report
Datablock: I

Bond precision: C-C = 0.0102 A Wavelength=0.71073

`Cell:`	`a=13.0361(7)`	`b=12.7404(8)`	`c=20.0773(16)`
	`alpha=90`	`beta=94.398(2)`	`gamma=90`
`Temperature:`	`130 K`

	`Calculated`	`Reported`
`Volume`	`3324.7(4)`	`3324.7(4)`
`Space group`	`P 21/c`	`P 21/c`
`Hall group`	`-P 2ybc`	`-P 2ybc`
`Moiety formula`	`C18 H13 Cl N4 O Pd`	`C18 H13 Cl N4 O Pd`
`Sum formula`	`C18 H13 Cl N4 O Pd`	`C18 H13 Cl N4 O Pd`
`Mr`	`443.17`	`443.17`
`Dx,g cm-3`	`1.771`	`1.771`
`Z`	`8`	`8`
`Mu (mm-1)`	`1.291`	`1.291`
`F000`	`1760.0`	`1760.0`
`F000'`	`1753.69`
`h,k,lmax`	`17,16,26`	`17,16,26`
`Nref`	`8245`	`7972`
`Tmin,Tmax`	`0.925,0.937`	`0.576,0.938`
`Tmin'`	`0.538`

Correction method= MULTI-SCAN

Data completeness= 0.967 Theta(max)= 28.270

R(reflections)= 0.0553( 3127) wR2(reflections)= 0.1258( 7972)

S = 0.846 Npar= 457

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
PLAT026_ALERT_3_B Ratio Observed / Unique Reflections too Low ....         39 %     
Alert level C
RINTA01_ALERT_3_C  The value of Rint is greater than 0.12
            Rint given   0.151
PLAT213_ALERT_2_C Atom C33             has ADP max/min Ratio .....        3.3 oblate
PLAT342_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0102 Ang.  
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C7     -   C8     ...       1.53 Ang.  
PLAT906_ALERT_3_C Large K value in the Analysis of Variance ......      2.172 Check 
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          4 Report
PLAT973_ALERT_2_C Check Calcd Positive Residual Density on     Pd2       1.26 eA-3  
PLAT973_ALERT_2_C Check Calcd Positive Residual Density on     Pd1       1.25 eA-3  
PLAT975_ALERT_2_C Check Calcd Residual Density  1.05A From      O2       0.63 eA-3  
Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite         18 Note  
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ...         16 Report
PLAT093_ALERT_1_G No su's on H-positions, refinement reported as .      mixed       
PLAT171_ALERT_4_G The CIF-Embedded .res File Contains EADP Records          5 Report
PLAT175_ALERT_4_G The CIF-Embedded .res File Contains SAME Records          2 Report
PLAT178_ALERT_4_G The CIF-Embedded .res File Contains SIMU Records          1 Report
PLAT301_ALERT_3_G Main Residue  Disorder ............ Percentage =         12 Note  
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... #         97 Check 
              C26B -C25  -C26     1.555   1.555   1.555             11.70 Deg.  
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............        126 Note  
PLAT910_ALERT_3_G Missing # of FCF Reflections Below Th(Min) .....          3 Report
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600        259 Note  
   0 ALERT level A = Most likely a serious problem - resolve or explain
   1 ALERT level B = A potentially serious problem, consider carefully
   9 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  11 ALERT level G = General information/check it is not something unexpected

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   7 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
   5 ALERT type 4 Improvement, methodology, query or suggestion
   0 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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