checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2008lsh050
Bond precision: C-C = 0.0018 A Wavelength=0.71073
Cell: a=10.5957(3) b=7.6655(3) c=9.2544(2)
alpha=90 beta=90 gamma=90
Temperature: 120 K
Calculated Reported
Volume 751.66(4) 751.65(4)
Space group P n a 21 P n a 21
Hall group P 2c -2n ?
Moiety formula C8 H9 N O2 C8 H9 N O2
Sum formula C8 H9 N O2 C8 H9 N O2
Mr 151.16 151.16
Dx,g cm-3 1.336 1.336
Z 4 4
Mu (mm-1) 0.097 0.097
F000 320.0 320.0
F000' 320.16
h,k,lmax 13,9,12 13,9,11
Nref 905[ 1706] 1663
Tmin,Tmax 0.934,0.962 0.935,0.962
Tmin' 0.934
Correction method= AbsCorr=MULTI-SCAN
Data completeness= 1.84[0.97] Theta(max)= 27.460
R(reflections)= 0.0287( 1577) wR2(reflections)= 0.0705( 1663)
S = 1.053 Npar= 105

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

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 ambiguous. From the CIF: _refine_ls_abs_structure_Flack 0.500 From the CIF: _refine_ls_abs_structure_Flack_su 1.000 PLAT032_ALERT_4_C Std. Uncertainty in Flack Parameter too High ... 1.00 PLAT063_ALERT_4_C Crystal Probably too Large for Beam Size ....... 0.70 mm 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 27.46 From the CIF: _reflns_number_total 1663 Count of symmetry unique reflns 905 Completeness (_total/calc) 183.76% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 758 Fraction of Friedel pairs measured 0.838 Are heavy atom types Z>Si present no
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 1 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 0 ALERT type 3 Indicator that the structure quality may be low 5 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 2008lsh050 - ellipsoid plot

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