checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 04src0924
Bond precision: C-C = 0.0067 A Wavelength=0.71073
Cell: a=22.831(5) b=10.900(2) c=16.916(3)
alpha=90 beta=124.56(3) gamma=90
Temperature: 120 K
Calculated Reported
Volume 3466.8(17) 3466.8(17)
Space group C 2/m C2/m
Hall group -C 2y -C 2ym
Moiety formula C10 Cr2 O20, 4(C10 H8 S8) C10 Cr2 O20, 4(C10 H8 S8)
Sum formula C50 H32 Cr2 O20 S32 C50 H32 Cr2 O20 S32
Mr 2083.00 2082.68
Dx,g cm-3 1.995 1.995
Z 2 2
Mu (mm-1) 1.352 1.352
F000 2104.0 2104.0
F000' 2113.90
h,k,lmax 29,14,21 29,14,21
Nref 4190 4172
Tmin,Tmax 0.850,0.973 0.855,0.974
Tmin' 0.850
Correction method= MULTI-SCAN
Data completeness= 0.996 Theta(max)= 27.480
R(reflections)= 0.0507( 3462) wR2(reflections)= 0.1174( 4172)
S = 1.145 Npar= 346

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 B PLAT430_ALERT_2_B Short Inter D...A Contact S2 .. O23 .. 2.88 Ang.
Alert level C PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.13 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.23 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.03 PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 7
Alert level G PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 17.06 PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 36.00 Perc. PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) . 1.19 Ratio PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... !
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 4 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 5 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 1 ALERT type 4 Improvement, methodology, query or suggestion 1 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 04src0924 - ellipsoid plot

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