checkCIF/PLATON report (basic structural check)

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





Datablock: s80


Bond precision:
   C-C = 0.0089 A
Wavelength=0.71069



Cell:
a=9.70000
b=10.47000
c=16.58000



alpha=90
beta=92.5500
gamma=90


Temperature: 
293 K






Calculated
Reported


Volume
1682.181

1682


Space group
P 21/n     
P2(1)/n    


Hall group
-P 2yn     
-P 2yn     

Moiety formula
C20 H20 O5

?


Sum formula
C20 H20 O5

C80 H80 O20



Mr
340.36
1361.44



Dx,g cm-3
1.344
1.344



Z
4
1



Mu (mm-1)
0.096
0.096



F000
720.0
720.0


F000'
720.40




h,k,lmax
11,12,19
9,11,18


Nref
3076        
1075        


Tmin,Tmax




Tmin'





Correction method= Not given




Data completeness= 0.349
Theta(max)= 25.330



R(reflections)= 0.0434(   662)
wR2(reflections)= 0.1158(  1075)


S = 0.484
Npar= 216


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 A
REFLT03_ALERT_3_A  Reflection count < 85% complete (theta max?)
           From the CIF: _diffrn_reflns_theta_max           25.33
           From the CIF: _diffrn_reflns_theta_full          25.33
           From the CIF: _reflns_number_total               1075
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         3076
           Completeness (_total/calc)             34.95%
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low ....       0.35      
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.35      
PLAT088_ALERT_3_A Poor Data / Parameter Ratio ....................       4.98      
PLAT053_ALERT_1_A Minimum Crystal Dimension Missing (or Error) ...          ?
PLAT054_ALERT_1_A Medium  Crystal Dimension Missing (or Error) ...          ?
PLAT055_ALERT_1_A Maximum Crystal Dimension Missing (or Error) ...          ?
Alert level B
GOODF01_ALERT_2_B  The least squares goodness of fit parameter lies
            outside the range 0.60 <> 4.00
            Goodness of fit given =      0.484
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C17    --  C18     ..       7.18 su   
Alert level C
CRYSC01_ALERT_1_C The word below has not been recognised as a standard
            identifier.
            unk
CRYSC01_ALERT_1_C No recognised colour has been given for crystal colour.
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          9      
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       4.00 Ratio
PLAT141_ALERT_4_C su on a - Axis Small or Missing (x 100000) .....          0 Ang. 
PLAT142_ALERT_4_C su on b - Axis Small or Missing (x 100000) .....          0 Ang. 
PLAT143_ALERT_4_C su on c - Axis Small or Missing (x 100000) .....          0 Ang. 
PLAT145_ALERT_4_C su on beta     Small or Missing  (x 10000) .....          0 Deg. 
PLAT151_ALERT_1_C No su (esd) Given on Volume ....................          ?
PLAT194_ALERT_1_C Missing _cell_measurement_reflns_used datum ....          ?
PLAT195_ALERT_1_C Missing _cell_measurement_theta_max   datum ....          ?
PLAT196_ALERT_1_C Missing _cell_measurement_theta_min   datum ....          ?
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C20 H20 O5                                                       
PLAT950_ALERT_1_C Reported and Calculated Hmax Values Differ by ..          2      
Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           25.33
           From the CIF: _reflns_number_total               1075
           From the CIF: _diffrn_reflns_limit_ max hkl    9.   11.   18.
           From the CIF: _diffrn_reflns_limit_ min hkl   -9.  -10.  -11.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl   11.   12.   19.
           Calculated minimum hkl  -11.  -12.  -19.
PLAT128_ALERT_4_G Non-standard setting of Space-group P21/c   ....      P21/n      
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
PLAT793_ALERT_4_G The Model has Chirality at C3      (Verify) ....          S      
PLAT793_ALERT_4_G The Model has Chirality at C4      (Verify) ....          S      
   7 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
  15 ALERT level C = Check and explain
   6 ALERT level G = General alerts; check

  15 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
   5 ALERT type 3 Indicator that the structure quality may be low
   8 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 s80 - ellipsoid plot





 Download CIF editor (publCIF) from the IUCr 

 Download CIF editor (enCIFer) from the CCDC 

 Test a new CIF entry