checkCIF/PLATON report (basic structural check) 



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





Datablock: 2008src1284p21c




Bond precision:
   C-C = 0.0070 A
Wavelength=0.71073






Cell:
a=13.2331(6)
b=11.7105(6)
c=10.2193(5)





alpha=90
beta=99.664(3)
gamma=90




Temperature: 
120 K









Calculated
Reported




Volume
1561.17(13)
1561.17(13)




Space group
P 21/c     
P21/c      




Hall group
-P 2ybc    
 ?         


Moiety formula
C9 H15 N4 O2 S, C H3 O3 S, H2 O

?



Sum formula
C10 H20 N4 O6 S2

C10 H20 N4 O6 S2





Mr
356.44
356.42





Dx,g cm-3
1.516
1.516





Z
4
4





Mu (mm-1)
0.375
0.375





F000
752.0
752.0




F000'
753.34






h,k,lmax
17,15,13
17,15,13




Nref
3575        
3546        




Tmin,Tmax
0.991,0.996
0.974,0.996




Tmin'
0.974







Correction method= MULTI-SCAN







Data completeness= 0.992
Theta(max)= 27.480






R(reflections)= 0.0893(  2282)
wR2(reflections)= 0.1625(  3546)





S = 1.182
Npar= 209





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
PLAT414_ALERT_2_B Short Intra D-H..H-X       H8A    ..  H55     ..       1.86 Ang. 

Alert level C
PLAT083_ALERT_2_C SHELXL Second Parameter in WGHT unusually Large.       7.00      
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          7      
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT731_ALERT_1_C Bond    Calc     0.85(4), Rep   0.841(19) ......       2.11 su-Ra
              O1W  -H2W     1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.85(4), Rep   0.841(19) ......       2.11 su-Ra
              O1W  -H2W     1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.85(4), Rep   0.841(19) ......       2.11 su-Ra
              O1W  -H2W     1.555   1.555                                      
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C9 H15 N4 O2 S                                                   

Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          3      

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   7 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   4 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
   2 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 2008src1284p21c - ellipsoid plot







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