checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2005src0805
Bond precision: C-C = 0.0049 A Wavelength=0.71073
Cell: a=22.361(5) b=11.409(2) c=15.609(3)
alpha=90 beta=128.22(3) gamma=90
Temperature: 120 K
Calculated Reported
Volume 3128.5(17) 3128.5(17)
Space group C 2/c C2/c
Hall group -C 2yc -C 2yc
Moiety formula C24 H16 Cl2 Mo2 N4 O4, 2(C2 H6 O S) C24 H16 Cl2 Mo2 N4 O4, 2(C2 H6 O S)
Sum formula C28 H28 Cl2 Mo2 N4 O6 S2 C28 H28 Cl2 Mo2 N4 O6 S2
Mr 843.46 843.44
Dx,g cm-3 1.791 1.791
Z 4 4
Mu (mm-1) 1.155 1.155
F000 1688.0 1688.0
F000' 1676.92
h,k,lmax 28,14,20 28,14,20
Nref 3595 3586
Tmin,Tmax 0.908,0.955 0.874,0.955
Tmin' 0.871
Correction method= MULTI-SCAN
Data completeness= 0.997 Theta(max)= 27.480
R(reflections)= 0.0365( 3001) wR2(reflections)= 0.0929( 3586)
S = 1.058 Npar= 201

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 C PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C24 H16 Cl2 Mo2 N4 O4
Alert level G PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 11.79 PLAT333_ALERT_2_G Check Large Av C6-Ring C-C Dist. C4 -C11 1.41 Ang.
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 1 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 0 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 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 2005src0805 - ellipsoid plot

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