checkCIF/PLATON report (basic structural check)

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





Datablock: 95src294


Bond precision:
       = 0.0000 A
Wavelength=0.71069



Cell:
a=9.891(3)
b=10.667(3)
c=22.197(6)



alpha=101.544(13)
beta=91.41(2)
gamma=99.83(2)


Temperature: 
140 K






Calculated
Reported


Volume
2256.7(11)

2256.7(11)


Space group
P -1       
P-1        


Hall group
-P 1       
-P 1       

Moiety formula
C30 H48 Mo, C18 H B F15

?


Sum formula
C48 H49 B F15 Mo

C48 H49 B F15 Mo



Mr
1017.62
1017.62



Dx,g cm-3
1.498
1.498



Z
2
2



Mu (mm-1)
0.387
0.387



F000
1038.0
1038.0


F000'
1035.27




h,k,lmax
11,12,26
11,12,25


Nref
7934        
6744        


Tmin,Tmax
0.920,0.962
0.900,0.962


Tmin'
0.897




Correction method= MULTI-SCAN




Data completeness= 0.850
Theta(max)= 24.970



R(reflections)= 0.0535(  5793)
wR2(reflections)= 0.1331(  5793)


S = 0.914
Npar= 601


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
ATOM007_ALERT_1_A  _atom_site_aniso_label is missing
            Unique label identifying the atom site.
PLAT201_ALERT_2_A Isotropic non-H Atoms in Main Residue(s) .......         66      
Alert level B
REFLT03_ALERT_3_B  Reflection count < 90% complete (theta max?)
           From the CIF: _diffrn_reflns_theta_max           24.97
           From the CIF: _diffrn_reflns_theta_full          24.97
           From the CIF: _reflns_number_total               6744
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         7934
           Completeness (_total/calc)             85.00%
PLAT022_ALERT_3_B Ratio Unique / Expected Reflections too Low ....       0.85      
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.
REFNR01_ALERT_3_C  Ratio of reflections to parameters is < 10 for a
            centrosymmetric structure
            sine(theta)/lambda                0.5940
            Proportion of unique data used    0.8590
            Ratio reflections to parameters   9.6389
PLAT088_ALERT_3_C Poor Data / Parameter Ratio ....................       9.64      
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        F32     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        F33     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        F34     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        F35     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        F36     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        F38     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        F39     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        F40     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        F41     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        F42     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        F44     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        F45     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        F46     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        F47     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        F48     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...         B1     
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     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C26     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C27     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C28     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C29     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C30     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C31     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C32     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C33     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C34     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C35     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C36     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C37     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C38     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C39     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C40     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C41     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C42     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C43     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C44     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C45     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C46     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C47     
PLAT161_ALERT_4_C Missing or Zero su (esd) on x-coordinate for ...        C48     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        F32     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        F33     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        F34     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        F35     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        F36     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        F38     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        F39     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        F40     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        F41     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        F42     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        F44     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        F45     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        F46     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        F47     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        F48     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...         B1     
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     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C26     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C27     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C28     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C29     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C30     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C31     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C32     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C33     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C34     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C35     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C36     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C37     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C38     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C39     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C40     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C41     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C42     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C43     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C44     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C45     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C46     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C47     
PLAT162_ALERT_4_C Missing or Zero su (esd) on y-coordinate for ...        C48     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        F32     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        F33     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        F34     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        F35     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        F36     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        F38     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        F39     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        F40     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        F41     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        F42     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        F44     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        F45     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        F46     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        F47     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        F48     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         B1     
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     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C26     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C27     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C28     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C29     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C30     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C31     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C32     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C33     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C34     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C35     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C36     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C37     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C38     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C39     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C40     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C41     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C42     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C43     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C44     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C45     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C46     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C47     
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...        C48     
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 ....          ?
Alert level G
PLAT333_ALERT_2_G Check Large Av C6-Ring C-C Dist. C1     -C6            1.41 Ang. 
PLAT333_ALERT_2_G Check Large Av C6-Ring C-C Dist. C16    -C21           1.41 Ang. 
   2 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
 199 ALERT level C = Check and explain
   2 ALERT level G = General alerts; check

   6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 ALERT type 3 Indicator that the structure quality may be low
 192 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 95src294 - ellipsoid plot





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