checkCIF/PLATON report (basic structural check)

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





Datablock: s92


Bond precision:
 Cl- O = 0.0033 A
Wavelength=0.71073



Cell:
a=7.9054(3)
b=10.5443(4)
c=5.9511(2)



alpha=90
beta=90
gamma=90


Temperature: 
150 K






Calculated
Reported


Volume
496.07(3)

496.07(3)


Space group
P n a 21   
Pna21      


Hall group
P 2c -2n   
P 2c -2n   

Moiety formula
Cl O4, H3 O, H2 O

?


Sum formula
Cl H5 O6

Cl H5 O6



Mr
136.49
136.49



Dx,g cm-3
1.828
1.828



Z
4
4



Mu (mm-1)
0.706
0.706



F000
280.0
280.0


F000'
280.84




h,k,lmax
9,12,7
9,12,7


Nref
486[   880]
716        


Tmin,Tmax
0.838,0.900
0.843,0.901


Tmin'
0.838




Correction method= EMPIRICAL




Data completeness= 1.47/0.81
Theta(max)= 25.090



R(reflections)= 0.0374(   710)
wR2(reflections)= 0.0971(   716)


S = 1.663
Npar= 78


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
PLAT735_ALERT_1_B D-H     Calc     0.98(4), Rep    0.982(8) ......       5.00 su-Ra
              O5   -H2      1.555   1.555                                      
Alert level C
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.500
           From the CIF: _refine_ls_abs_structure_Flack_su    0.200
PLAT213_ALERT_2_C Atom O4              has ADP max/min Ratio .....       3.40 oblat
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........         O5     
PLAT735_ALERT_1_C D-H     Calc     0.98(3), Rep    0.979(8) ......       3.75 su-Ra
              O5   -H1      1.555   1.555                                      
PLAT736_ALERT_1_C H...A   Calc     1.90(4), Rep   1.896(18) ......       2.22 su-Ra
              H2   -O4      1.555   4.554                                      
Alert level G
REFLT03_ALERT_4_G  WARNING: Large fraction of Friedel related reflns may
                     be needed to determine absolute structure
           From the CIF: _diffrn_reflns_theta_max           25.09
           From the CIF: _reflns_number_total                716
           Count of symmetry unique reflns          486
           Completeness (_total/calc)            147.33%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       230
           Fraction of Friedel pairs measured     0.473
           Are heavy atom types Z>Si present        yes
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          7      
PLAT033_ALERT_4_G Flack x Parameter Value Deviates from Zero .....       0.50      
   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   5 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 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 13/08/2009; check.def file version of 12/08/2009

Datablock s92 - ellipsoid plot





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