checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: s92
Bond precision: C-C = 0.0040 A Wavelength=0.71073
Cell: a=7.6905(15) b=9.930(2) c=9.0526(18)
alpha=90 beta=97.07(3) gamma=90
Temperature: 150 K
Calculated Reported
Volume 686.1(2) 686.0(2)
Space group P 21 P2(1)
Hall group P 2yb ?
Moiety formula C15 H17 N O4 ?
Sum formula C15 H17 N O4 C15 H17 N O4
Mr 275.30 275.30
Dx,g cm-3 1.333 1.333
Z 2 2
Mu (mm-1) 0.097 0.097
F000 292.0 292.0
F000' 292.15
h,k,lmax 9,12,11 9,12,11
Nref 1670[ 3159] 2916
Tmin,Tmax 0.979,0.995 0.964,0.995
Tmin' 0.964
Correction method= MULTI-SCANS
Data completeness= 1.75/0.92 Theta(max)= 27.490
R(reflections)= 0.0626( 2405) wR2(reflections)= 0.1562( 2916)
S = 1.010 Npar= 183

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

Alert level A PLAT035_ALERT_1_A No _chemical_absolute_configuration info given . ? PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as . mixed
Alert level C ABSTY02_ALERT_1_C An _exptl_absorpt_correction_type has been given without a literature citation. This should be contained in the _exptl_absorpt_process_details field. Absorption correction given as multi-scans STRVA01_ALERT_4_C Flack test results are meaningless. From the CIF: _refine_ls_abs_structure_Flack -0.200 From the CIF: _refine_ls_abs_structure_Flack_su 1.400 PLAT024_ALERT_4_C Merging of Friedel Pairs is Indicated .......... ! PLAT032_ALERT_4_C Std. Uncertainty in Flack Parameter too High ... 1.40 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C15 H17 N O4
Alert level G ABSTY01_ALERT_1_G Extra text has been found in the _exptl_absorpt_correction_type field, which should be only a single keyword. A literature citation should be included in the _exptl_absorpt_process_details field. 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 2916 Count of symmetry unique reflns 1670 Completeness (_total/calc) 174.61% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1246 Fraction of Friedel pairs measured 0.746 Are heavy atom types Z>Si present no PLAT066_ALERT_1_G Predicted and Reported Transmissions Identical . ? PLAT791_ALERT_4_G The Model has Chirality at C4 (Verify) .... S PLAT791_ALERT_4_G The Model has Chirality at C6 (Verify) .... R
2 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 5 ALERT level G = General alerts; check 5 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 7 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 19/05/2009; check.def file version of 13/05/2009
Datablock s92 - ellipsoid plot

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