checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2008lsh0140
Bond precision: C-C = 0.0029 A Wavelength=0.71073
Cell: a=9.5899(10) b=14.5337(14) c=4.6028(3)
alpha=90 beta=90 gamma=90
Temperature: 120 K
Calculated Reported
Volume 641.52(10) 641.52(10)
Space group P 21 21 2 P 21 21 2
Hall group P 2 2ab ?
Moiety formula C15 H16 N2 O ?
Sum formula C15 H16 N2 O C15 H16 N2 O
Mr 240.30 240.30
Dx,g cm-3 1.244 1.244
Z 2 2
Mu (mm-1) 0.079 0.079
F000 256.0 256.0
F000' 256.10
h,k,lmax 12,18,5 12,18,5
Nref 892[ 1471] 1458
Tmin,Tmax 0.994,0.995 0.980,0.995
Tmin' 0.980
Correction method= MULTI-SCAN
Data completeness= 1.63/0.99 Theta(max)= 27.490
R(reflections)= 0.0465( 1201) wR2(reflections)= 0.1137( 1458)
S = 1.093 Npar= 89

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 test results are meaningless. From the CIF: _refine_ls_abs_structure_Flack 0.000 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 1458 Count of symmetry unique reflns 892 Completeness (_total/calc) 163.45% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 566 Fraction of Friedel pairs measured 0.635 Are heavy atom types Z>Si present no PLAT066_ALERT_1_G Predicted and Reported Transmissions Identical . ? PLAT850_ALERT_4_G Check Flack Parameter Exact Value 0.00 and su .. 2.00
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 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 25/02/2009; check.def file version of 25/02/2009
Datablock 2008lsh0140 - ellipsoid plot

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