checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2008lsh011
Bond precision: C-C = 0.0040 A Wavelength=0.71073
Cell: a=9.7285(5) b=13.3392(7) c=12.9849(5)
alpha=90 beta=103.791(3) gamma=90
Temperature: 120 K
Calculated Reported
Volume 1636.48(14) 1636.48(14)
Space group P 21 P21
Hall group P 2yb ?
Moiety formula C8 H8 N2 O3 C8 H8 N2 O3
Sum formula C8 H8 N2 O3 C8 H8 N2 O3
Mr 180.16 180.16
Dx,g cm-3 1.462 1.463
Z 8 8
Mu (mm-1) 0.114 0.114
F000 752.0 752.0
F000' 752.41
h,k,lmax 12,17,16 12,17,16
Nref 3933[ 7542] 7352
Tmin,Tmax 0.973,0.977 0.966,0.978
Tmin' 0.966
Correction method= AbsCorr=MULTI-SCAN
Data completeness= 1.87[0.97] Theta(max)= 27.500
R(reflections)= 0.0503( 6174) wR2(reflections)= 0.1287( 7352)
S = 1.068 Npar= 474

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_2_C Chirality of atom sites is inverted? From the CIF: _refine_ls_abs_structure_Flack 1.400 From the CIF: _refine_ls_abs_structure_Flack_su 0.900 PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.28 PLAT032_ALERT_4_C Std. Uncertainty in Flack Parameter too High ... 0.90 PLAT033_ALERT_4_C Flack Parameter Value Deviates from Zero ....... 1.40 PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C8 H8 N2 O3 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 C8 H8 N2 O3 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 3 C8 H8 N2 O3
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 7352 Count of symmetry unique reflns 3933 Completeness (_total/calc) 186.93% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 3419 Fraction of Friedel pairs measured 0.869 Are heavy atom types Z>Si present no
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 8 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 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 2008lsh011 - ellipsoid plot

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