checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: 03src0862


Bond precision:
   C-C = 0.0020 A
Wavelength=0.71073



Cell:
a=8.0116(1)
b=8.3409(1)
c=12.2865(2)



alpha=90
beta=90
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
821.03(2)

821.03(2)


Space group
P 21 21 21 
P2(1)2(1)2(


Hall group
P 2ac 2ab  
P 2ac 2ab  

Moiety formula
C7 H8 S3

C7 H8 S3


Sum formula
C7 H8 S3

C7 H8 S3



Mr
188.34
188.31



Dx,g cm-3
1.524
1.523



Z
4
4



Mu (mm-1)
0.819
0.819



F000
392.0
392.0


F000'
393.56




h,k,lmax
10,10,15
10,10,15


Nref
1104[  1874]
1862        


Tmin,Tmax
0.759,0.921
0.709,0.923


Tmin'
0.692




Correction method= MULTI-SCAN




Data completeness= 1.69/0.99
Theta(max)= 27.480



R(reflections)= 0.0197(  1831)
wR2(reflections)= 0.0500(  1862)


S = 1.049
Npar= 92


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 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               1862
           Count of symmetry unique reflns         1104
           Completeness (_total/calc)            168.66%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       758
           Fraction of Friedel pairs measured     0.687
           Are heavy atom types Z>Si present        yes
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   0 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   0 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
   0 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 13/08/2009; check.def file version of 12/08/2009

Datablock 03src0862 - ellipsoid plot





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