checkCIF/PLATON report (basic structural check)

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





Datablock: s92


Bond precision:
   C-C = 0.0036 A
Wavelength=0.71073



Cell:
a=8.4623(3)
b=32.2548(12)
c=8.4765(2)



alpha=90
beta=113.146(2)
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
2127.42(12)

2127.42(12)


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


Hall group
-P 2ybc    
-P 2ybc    

Moiety formula
C23 H24 O4 S3

C23 H24 O4 S3


Sum formula
C23 H24 O4 S3

C23 H24 O4 S3



Mr
460.63
460.60



Dx,g cm-3
1.438
1.438



Z
4
4



Mu (mm-1)
0.377
0.377



F000
968.0
968.0


F000'
969.88




h,k,lmax
10,41,10
10,41,10


Nref
4867        
4827        


Tmin,Tmax
0.881,0.941
0.858,0.942


Tmin'
0.854




Correction method= MULTI-SCAN




Data completeness= 0.992
Theta(max)= 27.460



R(reflections)= 0.0455(  3094)
wR2(reflections)= 0.0988(  4827)


S = 0.995
Npar= 367


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 A
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       7.12 Ratio
Alert level C
PLAT245_ALERT_2_C U(iso) H1      Smaller than U(eq) C21     by ...       0.01 AngSq
PLAT245_ALERT_2_C U(iso) H6      Smaller than U(eq) C7      by ...       0.01 AngSq
PLAT245_ALERT_2_C U(iso) H9      Smaller than U(eq) C18     by ...       0.01 AngSq
PLAT391_ALERT_3_C Deviating Methyl C14     H-C-H Bond Angle ......     119.00 Deg. 
   1 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   4 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
   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
   0 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 s92 - ellipsoid plot





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