checkCIF/PLATON report (basic structural check)

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





Datablock: 2008src1281


Bond precision:
   C-C = 0.0069 A
Wavelength=0.71073



Cell:
a=8.1593(4)
b=15.4230(8)
c=22.8878(9)



alpha=90
beta=90
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
2880.2(2)
2880.2(2)


Space group
P 21 21 21 
P212121    


Hall group
P 2ac 2ab  
 ?         

Moiety formula
C15 H17 N3 O2 S

?


Sum formula
C15 H17 N3 O2 S

C15 H17 N3 O2 S



Mr
303.39
303.38



Dx,g cm-3
1.399
1.399



Z
8
8



Mu (mm-1)
0.233
0.233



F000
1280.0
1280.0


F000'
1281.47




h,k,lmax
10,20,29
10,19,29


Nref
3732[  6614]
6589        


Tmin,Tmax
0.959,0.977
0.955,0.977


Tmin'
0.954




Correction method= MULTI-SCAN




Data completeness= 1.77/1.00
Theta(max)= 27.480



R(reflections)= 0.0724(  3659)
wR2(reflections)= 0.1584(  6589)


S = 0.990
Npar= 379


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
RINTA01_ALERT_3_C  The value of Rint is greater than 0.12
            Rint given   0.155
PLAT020_ALERT_3_C The value of Rint is greater than 0.12 .........       0.16      
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          7      
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT234_ALERT_4_C Large Hirshfeld Difference C15    --  C16     ..       0.10  Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C28    --  C29     ..       0.10  Ang.
Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           27.48
           From the CIF: _reflns_number_total               6589
           Count of symmetry unique reflns         3732
           Completeness (_total/calc)            176.55%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2857
           Fraction of Friedel pairs measured     0.766
           Are heavy atom types Z>Si present        yes
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   6 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 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
   3 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 2008src1281 - ellipsoid plot





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