checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: s92
Bond precision: C-C = 0.0049 A Wavelength=0.71073
Cell: a=5.4663(2) b=17.8280(12) c=8.1473(5)
alpha=90 beta=90.423(3) gamma=90
Temperature: 120 K
Calculated Reported
Volume 793.96(8) 793.96(8)
Space group P 21 P21
Hall group P 2yb P 2yb
Moiety formula C15 H20 O5 S C15 H20 O5 S
Sum formula C15 H20 O5 S C15 H20 O5 S
Mr 312.38 312.37
Dx,g cm-3 1.307 1.307
Z 2 2
Mu (mm-1) 0.222 0.222
F000 332.0 332.0
F000' 332.42
h,k,lmax 6,21,9 6,21,9
Nref 1457[ 2815] 2685
Tmin,Tmax 0.961,0.978 0.937,0.978
Tmin' 0.936
Correction method= MULTI-SCAN
Data completeness= 1.84/0.95 Theta(max)= 25.020
R(reflections)= 0.0418( 2315) wR2(reflections)= 0.1301( 2685)
S = 0.761 Npar= 194

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

Alert level C GOODF01_ALERT_2_C The least squares goodness of fit parameter lies outside the range 0.80 <> 2.00 Goodness of fit given = 0.761 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 5
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 25.02 From the CIF: _reflns_number_total 2685 Count of symmetry unique reflns 1457 Completeness (_total/calc) 184.28% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1228 Fraction of Friedel pairs measured 0.843 Are heavy atom types Z>Si present yes PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large.. 0.13 PLAT791_ALERT_4_G The Model has Chirality at C3 (Verify) .... S PLAT791_ALERT_4_G The Model has Chirality at C7 (Verify) .... R
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 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 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 3 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 s92 - ellipsoid plot

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