checkCIF/PLATON report (basic structural check)

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

Datablock: 04skc0005p1

Bond precision: C-C = 0.0039 A Wavelength=0.71073

`Cell:`	`a=7.4774(6)`	`b=7.7071(7)`	`c=16.2943(16)`
	`alpha=88.321(8)`	`beta=86.355(6)`	`gamma=89.778(6)`
`Temperature:`	`120 K`

	`Calculated`	`Reported`
`Volume`	`936.72(15)`	`936.72(15)`
`Space group`	`P 1`	`P1`
`Hall group`	`P 1`	`?`
`Moiety formula`	`C5 H14 N2, 2(C4 H5 O6), 2(H2 O)`	`?`
`Sum formula`	`C13 H28 N2 O14`	`C13 H28 N2 O14`
`Mr`	`436.37`	`436.37`
`Dx,g cm-3`	`1.547`	`1.547`
`Z`	`2`	`2`
`Mu (mm-1)`	`0.141`	`0.141`
`F000`	`464.0`	`464.0`
`F000'`	`464.35`
`h,k,lmax`	`9,10,21`	`9,10,21`
`Nref`	`4276[ 8552]`	`4268`
`Tmin,Tmax`	`0.987,0.994`	`0.986,0.994`
`Tmin'`	`0.986`

Correction method= AbsCorr=MULTI-SCAN

Data completeness= 1.00[0.50] Theta(max)= 27.470

R(reflections)= 0.0377( 3622) wR2(reflections)= 0.0800( 4268)

S = 1.040 Npar= 569

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
PLAT035_ALERT_1_A No _chemical_absolute_configuration info given .          ?
Alert level C
STRVA01_ALERT_4_C           Flack parameter is too small
           From the CIF: _refine_ls_abs_structure_Flack  -10.000
           From the CIF: _refine_ls_abs_structure_Flack_su   10.000
PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) .....       7.50      
PLAT432_ALERT_2_C Short Inter X...Y Contact  O32    ..  C45     ..       2.99 Ang. 
PLAT032_ALERT_4_C Std. Uncertainty in Flack Parameter too High ...      10.00      
PLAT033_ALERT_4_C Flack Parameter Value Deviates from Zero .......     -10.00      
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C5 H14 N2                                                        
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          6      
              C4 H5 O6                                                         
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           27.47
           From the CIF: _reflns_number_total               4268
           Count of symmetry unique reflns         4276
           Completeness (_total/calc)             99.81%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present         no
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         15      
PLAT791_ALERT_4_G Confirm the Absolute Configuration of C2     ...          S      
PLAT791_ALERT_4_G Confirm the Absolute Configuration of C3     ...          S      
PLAT791_ALERT_4_G Confirm the Absolute Configuration of C32    ...          S      
PLAT791_ALERT_4_G Confirm the Absolute Configuration of C33    ...          S      
PLAT791_ALERT_4_G Confirm the Absolute Configuration of C52    ...          S      
PLAT791_ALERT_4_G Confirm the Absolute Configuration of C53    ...          S      
PLAT791_ALERT_4_G Confirm the Absolute Configuration of C62    ...          S      
PLAT791_ALERT_4_G Confirm the Absolute Configuration of C63    ...          S      
   1 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   8 ALERT level C = Check and explain
  10 ALERT level G = General alerts; check

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 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
  14 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 04skc0005p1 - ellipsoid plot

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