checkCIF/PLATON report (basic structural check)

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

Datablock: s92

Bond precision: C-C = 0.0131 A Wavelength=0.71073

`Cell:`	`a=11.2728(5)`	`b=12.4398(6)`	`c=13.0398(8)`
	`alpha=65.856(2)`	`beta=82.077(2)`	`gamma=86.293(2)`
`Temperature:`	`120 K`

	`Calculated`	`Reported`
`Volume`	`1652.63(15)`	`1652.63(15)`
`Space group`	`P -1`	`P-1`
`Hall group`	`-P 1`	`-P 1`
`Moiety formula`	`C18 H17 N3 O4`	`C18 H17 N3 O4`
`Sum formula`	`C18 H17 N3 O4`	`C18 H17 N3 O4`
`Mr`	`339.35`	`339.35`
`Dx,g cm-3`	`1.364`	`1.364`
`Z`	`4`	`4`
`Mu (mm-1)`	`0.098`	`0.098`
`F000`	`712.0`	`712.0`
`F000'`	`712.35`
`h,k,lmax`	`13,14,15`	`13,14,15`
`Nref`	`5856`	`5664`
`Tmin,Tmax`	`0.981,0.996`	`0.979,0.996`
`Tmin'`	`0.979`

Correction method= MULTI-SCAN

Data completeness= 0.967 Theta(max)= 25.030

R(reflections)= 0.1218( 2293) wR2(reflections)= 0.3761( 5664)

S = 1.026 Npar= 455

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 B
RFACR01_ALERT_3_B  The value of the weighted R factor is > 0.35
            Weighted R factor given   0.376
PLAT084_ALERT_2_B High R2 Value ..................................       0.38      
PLAT340_ALERT_3_B Low Bond Precision on  C-C Bonds (x 1000) Ang ..         13      
PLAT430_ALERT_2_B Short Inter D...A Contact  O2     ..  N22     ..       2.85 Ang. 
Alert level C
DIFMN02_ALERT_2_C  The minimum difference density is < -0.1*ZMAX*0.75
            _refine_diff_density_min given =     -0.616
            Test value =     -0.600
DIFMN03_ALERT_1_C  The minimum difference density is < -0.1*ZMAX*0.75
            The relevant atom site should be identified.
RFACG01_ALERT_3_C  The value of the R factor is > 0.10
            R factor given   0.122
RINTA01_ALERT_3_C  The value of Rint is greater than 0.12
            Rint given   0.180
PLAT020_ALERT_3_C The value of Rint is greater than 0.12 .........       0.18      
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         40 Perc.
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97      
PLAT082_ALERT_2_C High R1 Value ..................................       0.12      
PLAT098_ALERT_2_C Large Reported Min.  (Negative) Residual Density      -0.62 eA-3 
PLAT230_ALERT_2_C Hirshfeld Test Diff for    N21    --  N22     ..       5.55 su   
PLAT414_ALERT_2_C Short Intra D-H..H-X       H21    ..  H27     ..       1.95 Ang. 
PLAT414_ALERT_2_C Short Intra D-H..H-X       H21    ..  H35     ..       1.96 Ang. 
PLAT420_ALERT_2_C D-H Without Acceptor       N21    -   H21    ...          ?      
PLAT234_ALERT_4_C Large Hirshfeld Difference O3     --  N3      ..       0.15 Ang. 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              C18 H17 N3 O4                                                    
Alert level G
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large..       0.19      
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal  (x 10000)        200 Deg. 
   0 ALERT level A = In general: serious problem
   4 ALERT level B = Potentially serious problem
  15 ALERT level C = Check and explain
   2 ALERT level G = General alerts; check

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  10 ALERT type 2 Indicator that the structure model may be wrong or deficient
   7 ALERT type 3 Indicator that the structure quality may be low
   2 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 s92 - ellipsoid plot

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