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 = 0.0051 A Wavelength=0.71073

`Cell:`	`a=5.3172(14)`	`b=8.805(3)`	`c=20.641(7)`
	`alpha=90`	`beta=91.695(17)`	`gamma=90`
`Temperature:`	`298 K`

	`Calculated`	`Reported`
`Volume`	`966.0(5)`	`966.0(5)`
`Space group`	`P 21/c`	`P2(1)/c`
`Hall group`	`-P 2ybc`	`-P 2ybc`
`Moiety formula`	`C10 H12 N O2`	`?`
`Sum formula`	`C10 H12 N O2`	`C10 H12 N O2`
`Mr`	`178.21`	`178.21`
`Dx,g cm-3`	`1.225`	`1.225`
`Z`	`4`	`4`
`Mu (mm-1)`	`0.086`	`0.086`
`F000`	`380.0`	`380.0`
`F000'`	`380.18`
`h,k,lmax`	`6,10,23`	`6,10,23`
`Nref`	`1551`	`1515`
`Tmin,Tmax`	`0.990,0.991`	`0.983,0.992`
`Tmin'`	`0.983`

Correction method= EMPIRICAL

Data completeness= 0.977 Theta(max)= 24.230

R(reflections)= 0.0653( 545) wR2(reflections)= 0.2012( 1515)

S = 0.907 Npar= 121

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
PLAT026_ALERT_3_B Ratio Observed / Unique Reflections too Low ....         36 Perc.
PLAT230_ALERT_2_B Hirshfeld Test Diff for    O1     --  N1      ..      19.73 su   
PLAT230_ALERT_2_B Hirshfeld Test Diff for    O1     --  C7      ..      17.42 su   
Alert level C
RINTA01_ALERT_3_C  The value of Rint is greater than 0.12
            Rint given   0.136
THETM01_ALERT_3_C  The value of sine(theta_max)/wavelength is less than 0.590
            Calculated sin(theta_max)/wavelength =    0.5774
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.98      
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C1     --  C6      ..       6.50 su   
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O1     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N1     
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          5      
PLAT194_ALERT_1_C Missing _cell_measurement_reflns_used datum ....          ?
PLAT195_ALERT_1_C Missing _cell_measurement_theta_max   datum ....          ?
PLAT196_ALERT_1_C Missing _cell_measurement_theta_min   datum ....          ?
   0 ALERT level A = In general: serious problem
   3 ALERT level B = Potentially serious problem
  10 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   5 ALERT type 2 Indicator that the structure model may be wrong or deficient
   5 ALERT type 3 Indicator that the structure quality may be low
   0 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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