checkCIF/PLATON report (basic structural check)

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





Datablock: 99src103


Bond precision:
       = 0.0000 A
Wavelength=0.71073



Cell:
a=11.345(2)
b=8.087(2)
c=12.444(2)



alpha=90
beta=95.23(2)
gamma=90


Temperature: 
293 K






Calculated
Reported


Volume
1137.0(4)

1136.9(4)


Space group
P 21       
P2(1)      


Hall group
P 2yb      
P 2yb      

Moiety formula
C25 H30 O7

?


Sum formula
C25 H30 O7

C25 H30 O7



Mr
442.49
442.49



Dx,g cm-3
1.293
1.293



Z
2
2



Mu (mm-1)
0.094
0.094



F000
472.0
472.0


F000'
472.26




h,k,lmax
13,9,15
13,9,14


Nref
2248[  4177]
4175        


Tmin,Tmax
0.983,0.986
0.983,0.986


Tmin'
0.983




Correction method= MULTI-SCAN




Data completeness= 1.86/1.00
Theta(max)= 25.370



R(reflections)= 0.0364(  4170)
wR2(reflections)= 0.1165(  4170)


S = 0.846
Npar= 297


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
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.85      
PLAT940_ALERT_3_A F**2 Refinement with I .GT. n * Sigma(I) only ..          ?
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.
PLAT024_ALERT_4_C Merging of Friedel Pairs is Indicated ..........          !
PLAT153_ALERT_1_C The su's on the Cell Axes   are Equal (x 100000)        200 Ang. 
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...         O1     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...         O2     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...         O3     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...         O4     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...         O5     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...         O6     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...         O7     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...         C1     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...         C2     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...         C3     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...         C4     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...         C5     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...         C6     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...         C7     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...         C8     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...         C9     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C10     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C11     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C12     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C13     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C14     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C15     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C16     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C17     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C18     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C19     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C20     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C21     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C22     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C23     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C24     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C25     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...         O1     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...         O2     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...         O3     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...         O4     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...         O5     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...         O6     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...         O7     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...         C1     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...         C2     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...         C3     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...         C4     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...         C5     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...         C6     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...         C7     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...         C8     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...         C9     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C10     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C11     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C12     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C13     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C14     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C15     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C16     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C17     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C18     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C19     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C20     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C21     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C22     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C23     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C24     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C25     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         O1     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         O2     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         O3     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         O4     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         O5     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         O6     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         O7     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         C1     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         C2     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         C3     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         C4     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         C5     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         C6     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         C7     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         C8     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         C9     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C10     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C11     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C12     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C13     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C14     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C15     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C16     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C17     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C18     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C19     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C20     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C21     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C22     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C23     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C24     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C25     
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      
              C25 H30 O7                                                       
Alert level G
REFLT03_ALERT_4_G  ALERT: MoKa measured Friedel data cannot be used to
                   determine absolute structure in a light-atom
                   study EXCEPT under VERY special conditions.
                   It is preferred that Friedel data is merged in such cases.
           From the CIF: _diffrn_reflns_theta_max           25.37
           From the CIF: _reflns_number_total               4175
           Count of symmetry unique reflns         2248
           Completeness (_total/calc)            185.72%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1927
           Fraction of Friedel pairs measured     0.857
           Are heavy atom types Z>Si present         no
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large..       0.20      
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
PLAT791_ALERT_4_G The Model has Chirality at C9      (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C11     (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C12     (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C14     (Verify) ....          S      
   2 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
 104 ALERT level C = Check and explain
   8 ALERT level G = General alerts; check

   8 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
 103 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 99src103 - ellipsoid plot





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