checkCIF/PLATON report (basic structural check)

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





Datablock: 2009src0288cc


Bond precision:
   C-C = 0.0086 A
Wavelength=0.71073



Cell:
a=10.6695(9)
b=17.3082(17)
c=7.7714(6)



alpha=90
beta=116.560(3)
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
1283.7(2)
1283.69(19)


Space group
C c        
Cc         


Hall group
C -2yc     
 ?         

Moiety formula
C9 H12 Cl2 N2 O3 Si

?


Sum formula
C9 H12 Cl2 N2 O3 Si

C9 H12 Cl2 N2 O3 Si



Mr
295.20
295.20



Dx,g cm-3
1.527
1.527



Z
4
4



Mu (mm-1)
0.596
0.596



F000
608.0
608.0


F000'
609.72




h,k,lmax
13,22,10
13,22,10


Nref
1478[  2945]
2873        


Tmin,Tmax
0.965,0.988
0.932,0.988


Tmin'
0.931




Correction method= MULTI-SCAN




Data completeness= 1.94/0.98
Theta(max)= 27.480



R(reflections)= 0.0664(  2166)
wR2(reflections)= 0.1554(  2873)


S = 1.104
Npar= 167


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
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          9      
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               2873
           Count of symmetry unique reflns         1478
           Completeness (_total/calc)            194.38%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1395
           Fraction of Friedel pairs measured     0.944
           Are heavy atom types Z>Si present        yes
PLAT301_ALERT_3_G Note Main Residue  Disorder ....................      15.00 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          8      
PLAT066_ALERT_1_G Predicted and Reported Transmissions Identical .          ?
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......       8.00 Deg. 
              C11  -SI1  -C20     1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......       8.00 Deg. 
              C21  -SI1  -C10     1.555   1.555   1.555                        
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   1 ALERT level C = Check and explain
   7 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
   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 25/02/2009; check.def file version of 25/02/2009

Datablock 2009src0288cc - ellipsoid plot





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