checkCIF/PLATON report (basic structural check)

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





Datablock: 2009src0457


Bond precision:
   C-C = 0.0040 A
Wavelength=0.71073



Cell:
a=9.5853(1)
b=19.1332(3)
c=12.3889(2)



alpha=90
beta=103.732(1)
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
2207.15(6)
2207.15(5)


Space group
P 21/n     
P21/n      


Hall group
-P 2yn     
 ?         

Moiety formula
C22 H18 N2 O4 Pd2 S2

?


Sum formula
C22 H18 N2 O4 Pd2 S2

C22 H18 N2 O4 Pd2 S2



Mr
651.32
651.30



Dx,g cm-3
1.960
1.960



Z
4
4



Mu (mm-1)
1.852
1.852



F000
1280.0
1280.0


F000'
1273.43




h,k,lmax
12,24,16
12,24,16


Nref
5071        
5057        


Tmin,Tmax
0.481,0.678
0.525,0.697


Tmin'
0.472




Correction method= MULTI-SCAN




Data completeness= 0.997
Theta(max)= 27.480



R(reflections)= 0.0282(  4711)
wR2(reflections)= 0.0611(  5057)


S = 1.169
Npar= 461


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
PLAT213_ALERT_2_C Atom S98     has ADP max/min Ratio .............       3.10 prola
PLAT213_ALERT_2_C Atom C101    has ADP max/min Ratio .............       3.20 prola
PLAT432_ALERT_2_C Short Inter X...Y Contact  O51    ..  C95     ..       2.98 Ang. 
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
Alert level G
PLAT301_ALERT_3_G Note Main Residue  Disorder ....................      41.00 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......        410      
PLAT062_ALERT_4_G Rescale T(min) & T(max) by .....................       0.97      
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   4 ALERT level C = Check and explain
   4 ALERT level G = General alerts; check

   1 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
   2 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   1 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  09/04/2009; check.def file version of 08/04/2009

Datablock 2009src0457 - ellipsoid plot





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