checkCIF/PLATON report (basic structural check)

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





Datablock: 2009src0216r


Bond precision:
   C-C = 0.0154 A
Wavelength=0.71073



Cell:
a=6.2066(3)
b=17.1960(8)
c=15.1712(6)



alpha=90
beta=90.442(2)
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
1619.15(13)
1619.15(13)


Space group
P 21/c     
P21/c      


Hall group
-P 2ybc    
 ?         

Moiety formula
C14 H21 Cl N3 P Pd S

?


Sum formula
C14 H21 Cl N3 P Pd S

C14 H21 Cl N3 P Pd S



Mr
436.23
436.22



Dx,g cm-3
1.789
1.789



Z
4
4



Mu (mm-1)
1.535
1.535



F000
880.0
880.0


F000'
877.67




h,k,lmax
7,20,18
7,20,18


Nref
2849        
2837        


Tmin,Tmax
0.879,0.985
0.874,0.985


Tmin'
0.871




Correction method= MULTI-SCAN




Data completeness= 0.996
Theta(max)= 25.000



R(reflections)= 0.0780(  2098)
wR2(reflections)= 0.1527(  2837)


S = 1.168
Npar= 191


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
PLAT083_ALERT_2_B SHELXL Second Parameter in WGHT unusually Large.      28.00      
Alert level C
PLAT213_ALERT_2_C Atom C11     has ADP max/min Ratio .............       3.10 prola
PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...         15      
PLAT234_ALERT_4_C Large Hirshfeld Difference N12    --  C11     ..       0.15  Ang.
   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   3 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
   2 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check


Publication of your CIF in IUCr journals


A basic structural check has been run on your CIF.
These basic checks will be run on all CIFs submitted for publication in
IUCr journals (Acta Crystallographica, Journal of Applied Crystallography,
Journal of Synchrotron Radiation); however, if you intend to submit to Acta
Crystallographica Section C or E, you should make sure that
full publication
checks are run on the final version of your CIF prior to submission.

Publication of your CIF in other journals
Please refer to the Notes for Authors of the relevant journal for any special instructions relating to CIF submission.


PLATON version of 12/11/2008; check.def file version of 12/11/2008

Datablock 2009src0216r - ellipsoid plot





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