checkCIF/PLATON report (basic structural check)

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





Datablock: 2008src0980


Bond precision:
   C-C = 0.0045 A
Wavelength=0.71073



Cell:
a=8.1291(3)
b=10.8097(4)
c=11.8595(5)



alpha=109.321(2)
beta=103.396(2)
gamma=100.002(2)


Temperature: 
120 K






Calculated
Reported


Volume
920.42(7)
920.42(6)


Space group
P -1       
P-1        


Hall group
-P 1       
 ?         

Moiety formula
C14.07 H16.20 Cl0.94 N2 O2 Si, Cl

?


Sum formula
C14.07 H16.20 Cl1.94 N2 O2 Si

C14 H16 CL2 N2 O2 SI



Mr
341.95
343.28



Dx,g cm-3
1.234
1.239



Z
2
2



Mu (mm-1)
0.412
0.422



F000
355.0
356.0


F000'
355.81




h,k,lmax
10,14,15
10,14,15


Nref
4210        
4196        


Tmin,Tmax
0.936,0.975



Tmin'
0.911




Correction method= Not given




Data completeness=  Ratio  =  0.997
Theta(max)= 27.480



R(reflections)= 0.0560(  3002)
wR2(reflections)= 0.1558(  4196)


S = 1.036
Npar= 214


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
PLAT301_ALERT_3_C Main Residue  Disorder .........................       9.00 Perc.
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          5      
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms ..          ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT154_ALERT_1_C The su's on the Cell Angles are Equal  (x 10000)        200 Deg. 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              Cl                                                               
Alert level G
FORMU01_ALERT_2_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
            Atom count from _chemical_formula_sum:C14 H16 Cl2 N2 O2 Si1
            Atom count from the _atom_site data:  C14.065 H16.19499 Cl1.935 N2 O
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G ALERT: Large difference may be due to a
            symmetry error - see SYMMG tests
           From the CIF: _cell_formula_units_Z    2
           From the CIF: _chemical_formula_sum  C14 H16 Cl2 N2 O2 Si
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         28.00     28.13   -0.13
           H         32.00     32.39   -0.39
           Cl         4.00      3.87    0.13
           N          4.00      4.00    0.00
           O          4.00      4.00    0.00
           Si         2.00      2.00    0.00
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         43      
PLAT605_ALERT_4_G Structure Contains Solvent Accessible VOIDS of .     161.00 A**3 
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......       6.80 Deg. 
              C8   -C6   -CL6     1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......       6.10 Deg. 
              C28  -C26  -CL26    1.555   1.555   1.555                        
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   9 ALERT level C = Check and explain
   7 ALERT level G = General alerts; check

   7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 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
   5 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 2008src0980 - ellipsoid plot





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