checkCIF/PLATON report (basic structural check)

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

Datablock: 2008src1007

Bond precision: C-C = 0.0021 A Wavelength=0.71073

`Cell:`	`a=8.7385(2)`	`b=9.1156(1)`	`c=16.4786(3)`
	`alpha=90`	`beta=91.064(1)`	`gamma=90`
`Temperature:`	`120 K`

	`Calculated`	`Reported`
`Volume`	`1312.40(4)`	`1312.40(4)`
`Space group`	`P 21/c`	`P2(1)/c`
`Hall group`	`-P 2ybc`	`?`
`Moiety formula`	`C28 H32 N2 S4`	`?`
`Sum formula`	`C28 H32 N2 S4`	`C14 H16 N S2`
`Mr`	`524.83`	`262.40`
`Dx,g cm-3`	`1.328`	`1.328`
`Z`	`2`	`4`
`Mu (mm-1)`	`0.382`	`0.382`
`F000`	`556.0`	`556.0`
`F000'`	`557.13`
`h,k,lmax`	`11,11,21`	`11,11,21`
`Nref`	`3013`	`3000`
`Tmin,Tmax`	`0.858,0.926`
`Tmin'`	`0.858`

Correction method= Not given

Data completeness= Ratio = 0.996 Theta(max)= 27.500

R(reflections)= 0.0342( 2595) wR2(reflections)= 0.0950( 3000)

S = 1.003 Npar= 174

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 A
LABEL01_ALERT_1_A  An _atom_site_label occurs more than once in the atom list.
            C13
LABEL01_ALERT_1_A  An _atom_site_label occurs more than once in the atom list.
            C14
PLAT070_ALERT_1_A Duplicate Atomic Label on INPUT ................        C13     
PLAT070_ALERT_1_A Duplicate Atomic Label on INPUT ................        C14     
PLAT701_ALERT_1_A Bond    Calc    1.543(5), Rep    1.593(4), Dev..      10.00 Sigma
              C12  -C13     1.555   1.555                                      
PLAT701_ALERT_1_A Bond    Calc    1.484(9), Rep    1.539(5), Dev..       6.11 Sigma
              C13  -C14     1.555   1.555                                      
PLAT702_ALERT_1_A Angle   Calc    112.1(2), Rep  113.95(18), Dev..       9.25 Sigma
              C11  -C12  -C13     1.555   1.555   1.555                        
PLAT760_ALERT_1_A CIF Contains no Torsion Angles .................          ?
Alert level B
PLAT201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) .......          1      
Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.44 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.96 Ratio
PLAT301_ALERT_3_C Main Residue  Disorder .........................      11.00 Perc.
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.16 Ratio
Alert level G
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          2      
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      35.00 Deg. 
              C13  -C12  -C13     1.555   1.555   1.555                        
   8 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   6 ALERT level C = Check and explain
   2 ALERT level G = General alerts; check

  10 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
   2 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 15/10/2008; check.def file version of 15/10/2008

Datablock 2008src1007 - ellipsoid plot

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