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 = 0.0079 A Wavelength=0.71073
Cell: a=25.850(3) b=4.6425(7) c=16.978(3)
alpha=90 beta=123.95(3) gamma=90
Temperature: 120 K
Calculated Reported
Volume 1690.2(7) 1690.2(7)
Space group C c Cc
Hall group C -2yc ?
Moiety formula C21 H21 N O3 ?
Sum formula C21 H21 N O3 C21 H21 N O3
Mr 335.39 335.39
Dx,g cm-3 1.318 1.318
Z 4 4
Mu (mm-1) 0.088 0.088
F000 712.0 712.0
F000' 712.33
h,k,lmax 31,5,20 31,5,20
Nref 1663( 3324) 1597
Tmin,Tmax 0.991,0.994 0.982,0.991
Tmin' 0.991
Correction method= AbsCorr=MULTI-SCAN
Data completeness= 0.96(0.48) Theta(max)= 25.990
R(reflections)= 0.0532( 978) wR2(reflections)= 0.1122( 1597)
S = 0.981 Npar= 228

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

Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.96 PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) ..... 7.00 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 8
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 25.99 From the CIF: _reflns_number_total 1597 Count of symmetry unique reflns 1663 Completeness (_total/calc) 96.03% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 0 Fraction of Friedel pairs measured 0.000 Are heavy atom types Z>Si present no PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 2
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 3 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 0 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 4 ALERT type 3 Indicator that the structure quality may be low 1 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 27/11/2007; check.def file version of 27/11/2007
Datablock s92 - ellipsoid plot

Download CIF editor (enCIFer) from the CCDC
Test a new CIF entry