checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2007src1588
Bond precision: C-C = 0.0018 A Wavelength=0.71073
Cell: a=7.4019(2) b=15.8155(3) c=26.8034(4)
alpha=90 beta=90 gamma=90
Temperature: 120 K
Calculated Reported
Volume 3137.73(11) 3137.73(11)
Space group C 2 2 21 C222(1)
Hall group C 2c 2 ?
Moiety formula C17 H21 N O4 ?
Sum formula C17 H21 N O4 C17 H21 N O4
Mr 303.35 303.35
Dx,g cm-3 1.284 1.284
Z 8 8
Mu (mm-1) 0.091 0.091
F000 1296.0 1296.0
F000' 1296.66
h,k,lmax 9,20,34 9,20,34
Nref 2052[ 3629] 3609
Tmin,Tmax 0.964,0.982 0.964,0.982
Tmin' 0.964
Correction method= AbsCorr=MULTI-SCAN
Data completeness= 1.76[0.99] Theta(max)= 27.500
R(reflections)= 0.0339( 3401) wR2(reflections)= 0.0784( 3609)
S = 1.039 Npar= 201

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 . ?
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 meaningless. From the CIF: _refine_ls_abs_structure_Flack -0.200 From the CIF: _refine_ls_abs_structure_Flack_su 0.700 PLAT230_ALERT_2_C Hirshfeld Test Diff for N1 -- C1 .. 6.14 su PLAT032_ALERT_4_C Std. Uncertainty in Flack Parameter too High ... 0.70 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 27.50 From the CIF: _reflns_number_total 3609 Count of symmetry unique reflns 2052 Completeness (_total/calc) 175.88% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1557 Fraction of Friedel pairs measured 0.759 Are heavy atom types Z>Si present no PLAT791_ALERT_4_G Confirm the Absolute Configuration of C3 ... S PLAT791_ALERT_4_G Confirm the Absolute Configuration of C7 ... R PLAT791_ALERT_4_G Confirm the Absolute Configuration of C9 ... R
1 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 4 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 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 29/04/2008; check.def file version of 22/04/2008
Datablock 2007src1588 - ellipsoid plot

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