checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing ....                     Interpreting this report

Datablock: 2009src0666

Bond precision: C-C = 0.0037 A Wavelength=0.71073

`Cell:`	`a=12.0167(3)`	`b=5.5605(1)`	`c=17.6399(4)`
	`alpha=90`	`beta=109.850(2)`	`gamma=90`
`Temperature:`	`120 K`

	`Calculated`	`Reported`
`Volume`	`1108.65(4)`	`1108.65(4)`
`Space group`	`P 21`	`P 21`
`Hall group`	`P 2yb`	`P 2yb`
`Moiety formula`	`C20 H24 O9 S`	`C20 H24 O9 S`
`Sum formula`	`C20 H24 O9 S`	`C20 H24 O9 S`
`Mr`	`440.46`	`440.45`
`Dx,g cm-3`	`1.319`	`1.319`
`Z`	`2`	`2`
`Mu (mm-1)`	`0.193`	`0.193`
`F000`	`464.0`	`464.0`
`F000'`	`464.53`
`h,k,lmax`	`15,7,22`	`15,7,22`
`Nref`	`2795[ 5065]`	`4613`
`Tmin,Tmax`	`0.966,0.990`	`0.962,0.990`
`Tmin'`	`0.962`

Correction method= MULTI-SCAN

Data completeness= 1.65/0.91 Theta(max)= 27.480

R(reflections)= 0.0441( 4201) wR2(reflections)= 0.0876( 4613)

S = 1.075 Npar= 275

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
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           27.48
           From the CIF: _reflns_number_total               4613
           Count of symmetry unique reflns         2795
           Completeness (_total/calc)            165.04%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1818
           Fraction of Friedel pairs measured     0.650
           Are heavy atom types Z>Si present        yes
PLAT791_ALERT_4_G The Model has Chirality at C1      (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C2      (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C3      (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C4      (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C5      (Verify) ....          R      
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   0 ALERT level C = Check and explain
   6 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
   6 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 2009src0666 - ellipsoid plot

Download CIF editor (publCIF) from the IUCr
Download CIF editor (enCIFer) from the CCDC
Test a new CIF entry