checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2008lsh045
Bond precision: C-C = 0.0033 A Wavelength=0.71073
Cell: a=9.0662(3) b=10.3420(4) c=11.7380(4)
alpha=90 beta=90 gamma=90
Temperature: 120 K
Calculated Reported
Volume 1100.59(7) 1100.59(7)
Space group P n a 21 P n a 21
Hall group P 2c -2n ?
Moiety formula C13 H12 N2 O ?
Sum formula C13 H12 N2 O C13 H12 N2 O
Mr 212.25 212.25
Dx,g cm-3 1.281 1.281
Z 4 4
Mu (mm-1) 0.083 0.083
F000 448.0 448.0
F000' 448.17
h,k,lmax 11,13,15 11,13,15
Nref 1326[ 2530] 2433
Tmin,Tmax 0.994,0.998 0.961,0.998
Tmin' 0.961
Correction method= MULTI-SCAN
Data completeness= 1.83/0.96 Theta(max)= 27.490
R(reflections)= 0.0500( 1999) wR2(reflections)= 0.1075( 2433)
S = 1.080 Npar= 154

The following ALERTS were generated. Each ALERT has the format
Click on the hyperlinks for more details of the test.

Alert level C STRVA01_ALERT_4_C Flack parameter is too small From the CIF: _refine_ls_abs_structure_Flack -1.000 From the CIF: _refine_ls_abs_structure_Flack_su 2.000 PLAT024_ALERT_4_C Merging of Friedel Pairs is Indicated .......... ! PLAT032_ALERT_4_C Std. Uncertainty in Flack Parameter too High ... 2.00
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 27.49 From the CIF: _reflns_number_total 2433 Count of symmetry unique reflns 1326 Completeness (_total/calc) 183.48% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1107 Fraction of Friedel pairs measured 0.835 Are heavy atom types Z>Si present no PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 3 PLAT066_ALERT_1_G Predicted and Reported Transmissions Identical . ?
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 3 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 1 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 4 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 25/02/2009; check.def file version of 25/02/2009
Datablock 2008lsh045 - ellipsoid plot

Download CIF editor (publCIF) from the IUCr
Download CIF editor (enCIFer) from the CCDC
Test a new CIF entry