checkCIF/PLATON report (basic structural check)

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

Datablock: s92

Bond precision: C-C = 0.0030 A Wavelength=0.71073

`Cell:`	`a=10.9353(3)`	`b=11.1412(2)`	`c=15.5260(4)`
	`alpha=81.631(1)`	`beta=82.691(1)`	`gamma=86.120(1)`
`Temperature:`	`120 K`

	`Calculated`	`Reported`
`Volume`	`1853.89(8)`	`1853.89(8)`
`Space group`	`P -1`	`P-1`
`Hall group`	`-P 1`	`-P 1`
`Moiety formula`	`5(C10 H8 S6), C6 Cr N6 S6`	`?`
`Sum formula`	`C56 H40 Cr N6 S36`	`C56 H40 Cr N6 S36`
`Mr`	`2003.46`	`2003.10`
`Dx,g cm-3`	`1.794`	`1.794`
`Z`	`1`	`1`
`Mu (mm-1)`	`1.215`	`1.215`
`F000`	`1018.0`	`1018.0`
`F000'`	`1022.95`
`h,k,lmax`	`14,14,20`	`14,14,20`
`Nref`	`8509`	`8416`
`Tmin,Tmax`	`0.804,0.941`	`0.676,0.942`
`Tmin'`	`0.654`

Correction method= MULTI-SCAN

Data completeness= 0.989 Theta(max)= 27.490

R(reflections)= 0.0379( 5705) wR2(reflections)= 0.0862( 8416)

S = 1.003 Npar= 498

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
PLAT230_ALERT_2_B Hirshfeld Test Diff for    S32    --  C32     ..       7.35 su   
PLAT432_ALERT_2_B Short Inter X...Y Contact  C32    ..  S15A    ..       3.06 Ang. 
PLAT432_ALERT_2_B Short Inter X...Y Contact  C33    ..  S5B     ..       3.16 Ang. 
Alert level C
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C12B   --  C17B    ..       6.80 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    S31    --  C31     ..       6.96 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cr1    --  N32     ..       6.47 su   
PLAT432_ALERT_2_C Short Inter X...Y Contact  C32    ..  S16B    ..       3.28 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  C33    ..  C10B    ..       3.18 Ang. 
PLAT722_ALERT_1_C Angle   Calc      107.00, Rep      108.10 Dev...       1.10 Deg. 
              H25C -C25B -H25D    1.555   1.555   1.555                        
Alert level G
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................      31.00 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......        450      
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal  (x 10000)        100 Deg. 
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........         12      
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !
   0 ALERT level A = In general: serious problem
   3 ALERT level B = Potentially serious problem
   6 ALERT level C = Check and explain
   5 ALERT level G = General alerts; check

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   8 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 s92 - ellipsoid plot

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