checkCIF/PLATON report (basic structural check)

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





Datablock: 02src003


Bond precision:
   C-C = 0.0074 A
Wavelength=0.71073



Cell:
a=21.0715(3)
b=8.1962(1)
c=35.2981(7)



alpha=90
beta=95.219(1)
gamma=90


Temperature: 
150 K






Calculated
Reported


Volume
6070.93(17)

6070.93(17)


Space group
P 21/c     
P2(1)/c    


Hall group
-P 2ybc    
-P 2ybc    

Moiety formula
C20 H17 Cl2 N2 P Pd S

C20 H17 Cl2 N2 P Pd S


Sum formula
C20 H17 Cl2 N2 P Pd S

C20 H17 Cl2 N2 P Pd S



Mr
525.70
525.69



Dx,g cm-3
1.725
1.725



Z
12
12



Mu (mm-1)
1.371
1.371



F000
3144.0
3144.0


F000'
3138.97




h,k,lmax
25,9,42
25,9,42


Nref
10725        
10661        


Tmin,Tmax
0.848,0.872
0.771,0.875


Tmin'
0.760




Correction method= MULTI-SCAN




Data completeness= 0.994
Theta(max)= 25.030



R(reflections)= 0.0452(  7271)
wR2(reflections)= 0.0988( 10661)


S = 0.980
Npar= 730


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
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.12 Ratio
PLAT431_ALERT_2_C Short Inter HL..A Contact  Cl2'   ..  S2      ..       3.34 Ang. 
PLAT431_ALERT_2_C Short Inter HL..A Contact  Cl2"   ..  S3      ..       3.31 Ang. 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C20 H17 Cl2 N2 P Pd S                                            
Alert level G
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          2      
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   4 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 ALERT type 2 Indicator that the structure model may be wrong or deficient
   0 ALERT type 3 Indicator that the structure quality may be low
   2 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 13/08/2009; check.def file version of 12/08/2009

Datablock 02src003 - ellipsoid plot





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