HTTP/1.1 200 OK Date: Tue, 27 Sep 2005 14:58:46 GMT Server: Apache/1.3.33 (Unix) mod_perl/1.29 Connection: close Content-Type: text/html; charset=ISO-8859-1 checkCIF/PLATON report (basic structural check)

checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 02sot149
Bond precision: C-C = 0.0016 A Wavelength=0.71073
Cell: a=6.8078(1) b=9.3184(2) c=17.5481(3)
alpha=90 beta=90 gamma=90
Calculated Reported
Volume 1113.21(3) 1113.21(3)
Space group P 21 21 21 P2(1)2(1)2(
Hall group P 2ac 2ab ?
Moiety formula C13 H13 N O3 ?
Sum formula C13 H13 N O3 C13 H13 N O3
Mr 231.24 231.24
Dx,g cm-3 1.380 1.380
Z 4 4
Mu (mm-1) 0.099 0.099
F000 488.0 488.0
F000' 488.25
h,k,lmax 8,12,22 8,12,22
Nref 1489( 2544) 2538
Tmin,Tmax 0.979,0.986 0.971,0.986
Tmin' 0.971
Correction method= 'MULTI-SCAN'
Data completeness= 1.70( 1.00) Theta(max)= 27.47
R(reflections)= 0.0310( 2414) wR2(reflections)= 0.0870( 2538)
S = 1.010 Npar= 159

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 parameter is too small From the CIF: _refine_ls_abs_structure_Flack -0.600 From the CIF: _refine_ls_abs_structure_Flack_su 0.800 PLAT032_ALERT_4_C Std. Uncertainty in Flack Parameter too High ... 0.80 PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero ....... -0.60 PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT230_ALERT_2_C Hirshfeld Test Diff for C6 - C7 .. 5.16 su
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 27.47 From the CIF: _reflns_number_total 2538 Count of symmetry unique reflns 1489 Completeness (_total/calc) 170.45% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1049 Fraction of Friedel pairs measured 0.704 Are heavy atom types Z>Si present no
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 5 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 2 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 4 ALERT type 4 Improvement, methodology, query or suggestion

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 12/04/2005; check.def file version of 22/03/2005
Datablock 02sot149 - ellipsoid plot

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