checkCIF/PLATON report (basic structural check)

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

Datablock: 03hur981

Bond precision: C-C = 0.0036 A Wavelength=0.71073

`Cell:`	`a=7.930(1)`	`b=8.7170(6)`	`c=11.655(1)`
	`alpha=75.190(8)`	`beta=78.740(9)`	`gamma=89.930(7)`
`Temperature:`	`150 K`

	`Calculated`	`Reported`
`Volume`	`762.90(13)`	`762.90(13)`
`Space group`	`P -1`	`P-1`
`Hall group`	`-P 1`	`-P 1`
`Moiety formula`	`C18 H19 N O2`	`?`
`Sum formula`	`C18 H19 N O2`	`C18 H19 N O2`
`Mr`	`281.34`	`281.34`
`Dx,g cm-3`	`1.225`	`1.225`
`Z`	`2`	`2`
`Mu (mm-1)`	`0.080`	`0.080`
`F000`	`300.0`	`300.0`
`F000'`	`300.13`
`h,k,lmax`	`9,10,13`	`8,9,13`
`Nref`	`2654`	`2040`
`Tmin,Tmax`	`0.983,0.990`
`Tmin'`	`0.980`

Correction method= Not given

Data completeness= 0.769 Theta(max)= 24.920

R(reflections)= 0.0422( 1377) wR2(reflections)= 0.1014( 2040)

S = 0.909 Npar= 192

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
REFLT03_ALERT_3_A  Reflection count < 85% complete (theta max?)
           From the CIF: _diffrn_reflns_theta_max           24.92
           From the CIF: _diffrn_reflns_theta_full          24.92
           From the CIF: _reflns_number_total               2040
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         2654
           Completeness (_total/calc)             76.87%
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low ....       0.77      
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.77      
Alert level C
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O1     --  C1      ..       5.34 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    N1     --  C8      ..       5.35 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C5     --  C6      ..       5.12 su   
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 ....          ?
Alert level G
PLAT180_ALERT_4_G Check Cell Rounding: # of Values Ending with 0 =          4      
   3 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   6 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   1 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 03hur981 - ellipsoid plot

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