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 = 0.0034 A
Wavelength=0.71073



Cell:
a=16.4355(3)
b=13.0381(2)
c=6.5149(1)



alpha=90
beta=90
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
1396.06(4)

1396.06(4)


Space group
P c a 21   
Pca2(1)    


Hall group
P 2c -2ac  
P 2c -2ac  

Moiety formula
C16 H12 O6, H2 O

?


Sum formula
C16 H14 O7

C16 H14 O7



Mr
318.27
318.27



Dx,g cm-3
1.514
1.514



Z
4
4



Mu (mm-1)
0.120
0.120



F000
664.0
664.0


F000'
664.44




h,k,lmax
19,15,7
19,15,7


Nref
1354[  2463]
1347        


Tmin,Tmax
0.979,0.992
0.965,0.992


Tmin'
0.965




Correction method= EMPIRICAL




Data completeness= 0.99/0.55
Theta(max)= 25.030



R(reflections)= 0.0353(  1249)
wR2(reflections)= 0.0956(  1347)


S = 0.889
Npar= 218


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 B
PLAT420_ALERT_2_B D-H Without Acceptor       O1W    -   H2W    ...          ?      
Alert level C
PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) .....       6.18      
PLAT731_ALERT_1_C Bond    Calc     0.83(5), Rep   0.825(18) ......       2.78 su-Ra
              O1W  -H1W     1.555   1.555                                      
PLAT731_ALERT_1_C Bond    Calc     0.83(4), Rep   0.828(18) ......       2.22 su-Ra
              O1W  -H2W     1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.83(5), Rep   0.825(18) ......       2.78 su-Ra
              O1W  -H1W     1.555   1.555                                      
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           25.03
           From the CIF: _reflns_number_total               1347
           Count of symmetry unique reflns         1354
           Completeness (_total/calc)             99.48%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present         no
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          6      
   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   4 ALERT level C = Check and explain
   2 ALERT level G = General alerts; check

   3 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
   2 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 s92 - ellipsoid plot





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