checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 05src0190
Bond precision: C-C = 0.0031 A Wavelength=0.71073
Cell: a=8.4286(8) b=24.3617(19) c=16.835(3)
alpha=90 beta=90.141(9) gamma=90
Temperature: 120 K
Calculated Reported
Volume 3456.8(7) 3456.8(7)
Space group P 21/c P2(1)/c
Hall group -P 2ybc -P 2ybc
Moiety formula C20 H20 O4 S C20 H20 O4 S
Sum formula C20 H20 O4 S C20 H20 O4 S
Mr 356.43 356.42
Dx,g cm-3 1.370 1.370
Z 8 8
Mu (mm-1) 0.209 0.209
F000 1504.0 1504.0
F000' 1505.71
h,k,lmax 10,31,21 10,31,21
Nref 7923 4899
Tmin,Tmax 0.985,0.992 0.951,0.992
Tmin' 0.951
Correction method= MULTI-SCAN
Data completeness= 0.618 Theta(max)= 27.500
R(reflections)= 0.0464( 3804) wR2(reflections)= 0.1346( 4899)
S = 0.912 Npar= 459

The following ALERTS were generated. Each ALERT has the format
Click on the hyperlinks for more details of the test.

Alert level A REFLT03_ALERT_3_A Reflection count < 85% complete (theta max?) From the CIF: _diffrn_reflns_theta_max 27.50 From the CIF: _diffrn_reflns_theta_full 27.50 From the CIF: _reflns_number_total 4899 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 7923 Completeness (_total/calc) 61.83% PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.62 PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.62
3 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 0 ALERT level C = Check and explain 0 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 3 ALERT type 3 Indicator that the structure quality may be low 0 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 05src0190 - ellipsoid plot

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