checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: 06skc0072p21

Bond precision: C-C = 0.0127 A Wavelength=0.71073

`Cell:`	`a=11.6414(17)`	`b=6.2915(8)`	`c=22.249(3)`
	`alpha=90`	`beta=96.148(7)`	`gamma=90`
`Temperature:`	`120 K`

	`Calculated`	`Reported`
`Volume`	`1620.2(4)`	`1620.1(4)`
`Space group`	`P 21`	`P21`
`Hall group`	`P 2yb`	`?`
`Moiety formula`	`C8 H20 N, C6 H6 N O3 S`	`?`
`Sum formula`	`C14 H26 N2 O3 S`	`C14 H26 N2 O3 S`
`Mr`	`302.44`	`302.43`
`Dx,g cm-3`	`1.240`	`1.240`
`Z`	`4`	`4`
`Mu (mm-1)`	`0.209`	`0.209`
`F000`	`656.0`	`656.0`
`F000'`	`656.76`
`h,k,lmax`	`15,8,28`	`15,8,28`
`Nref`	`4041[ 7401]`	`6849`
`Tmin,Tmax`	`0.973,0.996`	`0.953,0.996`
`Tmin'`	`0.953`

Correction method= AbsCorr=MULTI-SCAN

Data completeness= 1.69[0.93] Theta(max)= 27.480

R(reflections)= 0.1006( 2674) wR2(reflections)= 0.2561( 6849)

S = 0.966 Npar= 402

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
RINTA01_ALERT_3_A  The value of Rint is greater than 0.20
            Rint given   0.213
PLAT020_ALERT_3_A The value of Rint is greater than 0.10 .........       0.21      
Alert level B
PLAT026_ALERT_3_B Ratio Observed / Unique Reflections too Low ....         39 Perc.
PLAT340_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang ...         13      
Alert level C
RFACG01_ALERT_3_C  The value of the R factor is > 0.10
            R factor given   0.101
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.256
SHFSU01_ALERT_2_C  The absolute value of parameter shift to su ratio > 0.05
            Absolute value of the parameter shift to su ratio given   0.067
            Additional refinement cycles may be required.
PLAT080_ALERT_2_C Maximum Shift/Error ............................       0.07      
PLAT084_ALERT_2_C High R2 Value ..................................       0.26      
PLAT213_ALERT_2_C Atom C49     has ADP max/min Ratio .............       3.10 prola
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C42     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C44     
PLAT301_ALERT_3_C Main Residue  Disorder .........................       9.00 Perc.
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT480_ALERT_4_C Long H...A H-Bond Reported H25A   ..  S1      ..       2.92 Ang. 
PLAT779_ALERT_4_C Suspect or Irrelevant (Bond) Angle in CIF ......      25.70 Deg. 
              C22B -C23  -C22A    1.555   1.555   1.555                        
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C8 H20 N                                                         
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              C8 H20 N                                                         
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               6849
           Count of symmetry unique reflns         4041
           Completeness (_total/calc)            169.49%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2808
           Fraction of Friedel pairs measured     0.695
           Are heavy atom types Z>Si present        yes
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          3      
   2 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
  14 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
   6 ALERT type 2 Indicator that the structure model may be wrong or deficient
   8 ALERT type 3 Indicator that the structure quality may be low
   5 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 06skc0072p21 - ellipsoid plot

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