checkCIF/PLATON report (basic structural check)

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

Datablock: 04src0621

Bond precision: C-C = 0.0042 A Wavelength=0.71073

`Cell:`	`a=8.5936(18)`	`b=7.2355(14)`	`c=15.311(7)`
	`alpha=90`	`beta=103.98(3)`	`gamma=90`
`Temperature:`	`120 K`

	`Calculated`	`Reported`
`Volume`	`923.8(5)`	`923.8(5)`
`Space group`	`P 21`	`P2(1)`
`Hall group`	`P 2yb`	`P 2yb`
`Moiety formula`	`C20 H22 N2 O4, H2 O`	`C20 H22 N2 O4, H2 O`
`Sum formula`	`C20 H24 N2 O5`	`C20 H24 N2 O5`
`Mr`	`372.41`	`372.41`
`Dx,g cm-3`	`1.339`	`1.339`
`Z`	`2`	`2`
`Mu (mm-1)`	`0.097`	`0.097`
`F000`	`396.0`	`396.0`
`F000'`	`396.20`
`h,k,lmax`	`11,9,19`	`11,9,19`
`Nref`	`2292[ 4246]`	`2285`
`Tmin,Tmax`	`0.983,0.994`	`0.983,0.994`
`Tmin'`	`0.983`

Correction method= MULTI-SCAN

Data completeness= 1.00/0.54 Theta(max)= 27.470

R(reflections)= 0.0468( 1991) wR2(reflections)= 0.1134( 2285)

S = 1.054 Npar= 255

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 C
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C20 H22 N2 O4                                                    
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              H2 O                                                             
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               2285
           Count of symmetry unique reflns         2292
           Completeness (_total/calc)             99.69%
           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 .......          4      
PLAT791_ALERT_4_G The Model has Chirality at C4      (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C6      (Verify) ....          S      
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   2 ALERT level C = Check and explain
   4 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 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 13/08/2009; check.def file version of 12/08/2009

Datablock 04src0621 - ellipsoid plot

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