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 = 0.0041 A Wavelength=0.71073
Cell: a=5.5528(6) b=16.0180(18) c=11.7768(19)
alpha=90 beta=103.378(9) gamma=90
Temperature: 120 K
Calculated Reported
Volume 1019.1(2) 1019.1(2)
Space group P 21 P21
Hall group P 2yb ?
Moiety formula 2(C8 H12 N), C4 H4 O6 ?
Sum formula C20 H28 N2 O6 C20 H28 N2 O6
Mr 392.44 392.44
Dx,g cm-3 1.279 1.279
Z 2 2
Mu (mm-1) 0.095 0.095
F000 420.0 420.0
F000' 420.22
h,k,lmax 7,20,15 6,19,15
Nref 2424[ 4675] 2248
Tmin,Tmax 0.983,0.998
Tmin' 0.954
Correction method= Not given
Data completeness= 0.93[0.48] Theta(max)= 27.480
R(reflections)= 0.0398( 1972) wR2(reflections)= 0.0922( 2248)
S = 1.048 Npar= 256

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

Alert level A ABSTM02_ALERT_3_A Tmin and Tmax not reported, even though the correction is not set as 'none'. PLAT035_ALERT_1_A No _chemical_absolute_configuration info given . ?
Alert level C STRVA01_ALERT_4_C Flack parameter is too small From the CIF: _refine_ls_abs_structure_Flack -10.000 From the CIF: _refine_ls_abs_structure_Flack_su 10.000 PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low .... 0.93 PLAT032_ALERT_4_C Std. Uncertainty in Flack Parameter too High ... 10.00 PLAT033_ALERT_4_C Flack Parameter Value Deviates from Zero ....... -10.00 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C8 H12 N
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 27.48 From the CIF: _reflns_number_total 2248 Count of symmetry unique reflns 2424 Completeness (_total/calc) 92.74% 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 PLAT791_ALERT_4_G Confirm the Absolute Configuration of C2 ... R PLAT791_ALERT_4_G Confirm the Absolute Configuration of C3 ... R PLAT791_ALERT_4_G Confirm the Absolute Configuration of C17 ... S PLAT791_ALERT_4_G Confirm the Absolute Configuration of C27 ... S
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 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 2 ALERT type 3 Indicator that the structure quality may be low 9 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 s92 - ellipsoid plot

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