checkCIF/PLATON report (basic structural check)

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

Datablock: 2006src0568r

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

`Cell:`	`a=12.3344(4)`	`b=13.3334(2)`	`c=15.9953(4)`
	`alpha=90`	`beta=90`	`gamma=90`
`Temperature:`	`120 K`

	`Calculated`	`Reported`
`Volume`	`2630.58(11)`	`2630.58(11)`
`Space group`	`P b c a`	`Pbca`
`Hall group`	`-P 2ac 2ab`	`?`
`Moiety formula`	`C4 H8 Cl4 N3 O2 P3`	`?`
`Sum formula`	`C4 H8 Cl4 N3 O2 P3`	`C4 H8 Cl4 N3 O2 P3`
`Mr`	`364.84`	`364.84`
`Dx,g cm-3`	`1.842`	`1.842`
`Z`	`8`	`8`
`Mu (mm-1)`	`1.252`	`1.252`
`F000`	`1456.0`	`1456.0`
`F000'`	`1463.48`
`h,k,lmax`	`16,17,20`	`16,16,20`
`Nref`	`3022`	`2864`
`Tmin,Tmax`	`0.810,0.975`	`0.573,0.975`
`Tmin'`	`0.535`

Correction method= AbsCorr=MULTI-SCAN

Data completeness= Ratio = 0.948 Theta(max)= 27.500

R(reflections)= 0.0318( 2272) wR2(reflections)= 0.0804( 2864)

S = 1.087 Npar= 177

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
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...      10.00 Ratio
PLAT073_ALERT_1_A H-atoms ref, but _hydrogen_treatment reported as     constr     
Alert level B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.95      
PLAT390_ALERT_3_B Deviating Methyl C3      X-C-H Bond Angle ......      99.70 Deg. 
Alert level C
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           27.50
           From the CIF: _diffrn_reflns_theta_full          27.50
           From the CIF: _reflns_number_total               2864
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         3022
           Completeness (_total/calc)             94.77%
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low ....       0.95      
PLAT245_ALERT_2_C U(iso) H4B     Smaller than U(eq) C4      by ...       0.02 AngSq
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.23      
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.18 Ratio
PLAT779_ALERT_4_C Suspect or Irrelevant (Bond) Angle in CIF ......      32.34 Deg. 
              N3   -P1   -P3      1.555   1.555   1.555                        
PLAT779_ALERT_4_C Suspect or Irrelevant (Bond) Angle in CIF ......      33.31 Deg. 
              N1   -P1   -P2      1.555   1.555   1.555                        
PLAT779_ALERT_4_C Suspect or Irrelevant (Bond) Angle in CIF ......      33.26 Deg. 
              N2   -P2   -P3      1.555   1.555   1.555                        
PLAT779_ALERT_4_C Suspect or Irrelevant (Bond) Angle in CIF ......      33.77 Deg. 
              N1   -P2   -P1      1.555   1.555   1.555                        
PLAT779_ALERT_4_C Suspect or Irrelevant (Bond) Angle in CIF ......      32.00 Deg. 
              N2   -P3   -P2      1.555   1.555   1.555                        
PLAT779_ALERT_4_C Suspect or Irrelevant (Bond) Angle in CIF ......      29.81 Deg. 
              N3   -P3   -P1      1.555   1.555   1.555                        
Alert level G
PLAT793_ALERT_4_G Check the Absolute Configuration of P1     .....          R      
PLAT793_ALERT_4_G Check the Absolute Configuration of P2     .....          S      
   2 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
  11 ALERT level C = Check and explain
   2 ALERT level G = General alerts; check

   1 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
   5 ALERT type 3 Indicator that the structure quality may be low
   9 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 29/04/2008; check.def file version of 22/04/2008

Datablock 2006src0568r - ellipsoid plot

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