checkCIF/PLATON report (basic structural check)

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





Datablock: 05src0198


Bond precision:
   C-C = 0.0039 A
Wavelength=0.71073



Cell:
a=11.554(2)
b=9.2919(17)
c=17.255(2)



alpha=90
beta=102.194(12)
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
1810.7(5)

1810.6(5)


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


Hall group
-P 2yn     
-P 2yn     

Moiety formula
C21 H18 O2 S2

C21 H18 O2 S2


Sum formula
C21 H18 O2 S2

C21 H18 O2 S2



Mr
366.49
366.47



Dx,g cm-3
1.344
1.344



Z
4
4



Mu (mm-1)
0.305
0.305



F000
768.0
768.0


F000'
769.28




h,k,lmax
15,12,22
15,12,22


Nref
4146        
4136        


Tmin,Tmax
0.978,0.991
0.930,0.991


Tmin'
0.929




Correction method= MULTI-SCAN




Data completeness= 0.998
Theta(max)= 27.480



R(reflections)= 0.0664(  3232)
wR2(reflections)= 0.1232(  4136)


S = 1.210
Npar= 363


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
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.25 Ratio
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.57 Ratio
Alert level C
PLAT213_ALERT_2_C Atom C126            has ADP max/min Ratio .....       3.20 prola
PLAT432_ALERT_2_C Short Inter X...Y Contact  C25    ..  C116    ..       3.11 Ang. 
Alert level G
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................      36.00 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......        534      
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !
   0 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
   2 ALERT level C = Check and explain
   3 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
   3 ALERT type 3 Indicator that the structure quality may be low
   0 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 13/08/2009; check.def file version of 12/08/2009

Datablock 05src0198 - ellipsoid plot





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