checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 06skc0012p212121
Bond precision: C-C = 0.0060 A Wavelength=0.71073
Cell: a=8.1972(10) b=14.340(2) c=14.6661(15)
alpha=90 beta=90 gamma=90
Temperature: 120 K
Calculated Reported
Volume 1724.0(4) 1724.0(4)
Space group P 21 21 21 P212121
Hall group P 2ac 2ab ?
Moiety formula C5 H7 N O3 ?
Sum formula C5 H7 N O3 C5 H7 N O3
Mr 129.12 129.12
Dx,g cm-3 1.492 1.492
Z 12 12
Mu (mm-1) 0.125 0.125
F000 816.0 816.0
F000' 816.51
h,k,lmax 9,16,16 9,15,16
Nref 1464[ 2513] 2495
Tmin,Tmax 0.985,0.993 0.973,0.993
Tmin' 0.973
Correction method= AbsCorr=MULTI-SCAN
Data completeness= 1.70[0.99] Theta(max)= 23.370
R(reflections)= 0.0518( 1581) wR2(reflections)= 0.1118( 2495)
S = 1.012 Npar= 247

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 RINTA01_ALERT_3_B The value of Rint is greater than 0.15 Rint given 0.156 THETM01_ALERT_3_B The value of sine(theta_max)/wavelength is less than 0.575 Calculated sin(theta_max)/wavelength = 0.5581 PLAT020_ALERT_3_B The value of Rint is greater than 0.10 ......... 0.16 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 0.000 From the CIF: _refine_ls_abs_structure_Flack_su 2.000 PLAT230_ALERT_2_C Hirshfeld Test Diff for O22 -- C22 .. 5.40 su PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 6 PLAT032_ALERT_4_C Std. Uncertainty in Flack Parameter too High ... 2.00 PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C5 H7 N O3 PLAT850_ALERT_4_C Check Flack Parameter Exact Value 0.00 and su .. 2.00
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 23.37 From the CIF: _reflns_number_total 2495 Count of symmetry unique reflns 1464 Completeness (_total/calc) 170.42% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1031 Fraction of Friedel pairs measured 0.704 Are heavy atom types Z>Si present no PLAT791_ALERT_4_G Confirm the Absolute Configuration of C5 ... R PLAT791_ALERT_4_G Confirm the Absolute Configuration of C25 ... R PLAT791_ALERT_4_G Confirm the Absolute Configuration of C35 ... R
1 ALERT level A = In general: serious problem 4 ALERT level B = Potentially serious problem 7 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 4 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 06skc0012p212121 - ellipsoid plot

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