checkCIF/PLATON report (basic structural check)

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

Datablock: 2007src1588

Bond precision: C-C = 0.0018 A Wavelength=0.71073

`Cell:`	`a=7.4019(2)`	`b=15.8155(3)`	`c=26.8034(4)`
	`alpha=90`	`beta=90`	`gamma=90`
`Temperature:`	`120 K`

	`Calculated`	`Reported`
`Volume`	`3137.73(11)`	`3137.73(11)`
`Space group`	`C 2 2 21`	`C222(1)`
`Hall group`	`C 2c 2`	`?`
`Moiety formula`	`C17 H21 N O4`	`?`
`Sum formula`	`C17 H21 N O4`	`C17 H21 N O4`
`Mr`	`303.35`	`303.35`
`Dx,g cm-3`	`1.284`	`1.284`
`Z`	`8`	`8`
`Mu (mm-1)`	`0.091`	`0.091`
`F000`	`1296.0`	`1296.0`
`F000'`	`1296.66`
`h,k,lmax`	`9,20,34`	`9,20,34`
`Nref`	`2052[ 3629]`	`3609`
`Tmin,Tmax`	`0.964,0.982`	`0.964,0.982`
`Tmin'`	`0.964`

Correction method= AbsCorr=MULTI-SCAN

Data completeness= 1.76[0.99] Theta(max)= 27.500

R(reflections)= 0.0339( 3401) wR2(reflections)= 0.0784( 3609)

S = 1.039 Npar= 201

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 B
PLAT024_ALERT_4_B Merging of Friedel Pairs is STRONGLY Indicated .          !
Alert level C
STRVA01_ALERT_4_C           Flack test results are meaningless.
           From the CIF: _refine_ls_abs_structure_Flack   -0.200
           From the CIF: _refine_ls_abs_structure_Flack_su    0.700
PLAT230_ALERT_2_C Hirshfeld Test Diff for    N1     --  C1      ..       6.14 su   
PLAT032_ALERT_4_C Std. Uncertainty in Flack Parameter too High ...       0.70      
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
Alert level G
REFLT03_ALERT_4_G  ALERT: MoKa measured Friedel data cannot be used to
                   determine absolute structure in a light-atom
                   study EXCEPT under VERY special conditions.
                   It is preferred that Friedel data is merged in such cases.
           From the CIF: _diffrn_reflns_theta_max           27.50
           From the CIF: _reflns_number_total               3609
           Count of symmetry unique reflns         2052
           Completeness (_total/calc)            175.88%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1557
           Fraction of Friedel pairs measured     0.759
           Are heavy atom types Z>Si present         no
PLAT791_ALERT_4_G Confirm the Absolute Configuration of C3     ...          S      
PLAT791_ALERT_4_G Confirm the Absolute Configuration of C7     ...          R      
PLAT791_ALERT_4_G Confirm the Absolute Configuration of C9     ...          R      
   1 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   4 ALERT level C = Check and explain
   4 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
   0 ALERT type 3 Indicator that the structure quality may be low
   7 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 2007src1588 - ellipsoid plot

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