checkCIF/PLATON report (basic structural check)

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





Datablock: 05src0098


Bond precision:
   C-C = 0.0033 A
Wavelength=0.71073



Cell:
a=7.6644(6)
b=28.644(4)
c=13.768(2)



alpha=90
beta=104.291(9)
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
2929.1(6)

2929.1(7)


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


Hall group
-P 2yn     
-P 2yn     

Moiety formula
C25 H27 Cl3 N2 O2 Ti, C4 H8 O

C25 H27 Cl3 N2 O2 Ti, C4 H8 O


Sum formula
C29 H35 Cl3 N2 O3 Ti

C29 H35 Cl3 N2 O3 Ti



Mr
613.81
613.84



Dx,g cm-3
1.392
1.392



Z
4
4



Mu (mm-1)
0.599
0.599



F000
1280.0
1280.0


F000'
1283.30




h,k,lmax
9,37,17
9,37,17


Nref
6708        
6636        


Tmin,Tmax
0.911,0.976
0.895,0.976


Tmin'
0.892




Correction method= MULTI-SCAN




Data completeness= 0.989
Theta(max)= 27.480



R(reflections)= 0.0443(  5018)
wR2(reflections)= 0.1011(  6636)


S = 1.030
Npar= 347


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 G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C29 H35 Cl3 N2 O3 Ti1
            Atom count from _chemical_formula_moiety:C30 H35 N2 O3 Ti1
PLAT128_ALERT_4_G Non-standard setting of Space-group P21/c   ....      P21/n      
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety        C21     
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   0 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 ALERT type 2 Indicator that the structure model may be wrong or deficient
   0 ALERT type 3 Indicator that the structure quality may be low
   2 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 05src0098 - ellipsoid plot





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