checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2005src0377
Bond precision: C-C = 0.0024 A Wavelength=0.71073
Cell: a=14.034(3) b=7.5893(15) c=22.296(5)
alpha=90 beta=104.38(3) gamma=90
Temperature: 120 K
Calculated Reported
Volume 2300.3(9) 2300.3(8)
Space group C 2/c C2/c
Hall group -C 2yc -C 2yc
Moiety formula C22 H8 Cl2 F10 N4 Ti C22 H8 Cl2 F10 N4 Ti
Sum formula C22 H8 Cl2 F10 N4 Ti C22 H8 Cl2 F10 N4 Ti
Mr 637.09 637.12
Dx,g cm-3 1.840 1.840
Z 4 4
Mu (mm-1) 0.707 0.707
F000 1256.0 1256.0
F000' 1259.18
h,k,lmax 18,9,28 18,9,28
Nref 2646 2637
Tmin,Tmax 0.844,0.932 0.816,0.933
Tmin' 0.809
Correction method= MULTI-SCAN
Data completeness= 0.997 Theta(max)= 27.500
R(reflections)= 0.0315( 2229) wR2(reflections)= 0.0953( 2637)
S = 1.012 Npar= 194

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 PLAT164_ALERT_4_G Nr. of Refined C-H H-Atoms in Heavy-Atom Struct. 4
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 0 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 0 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 1 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 2005src0377 - ellipsoid plot

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