checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: 06skc0042p21
Bond precision: C-C = 0.0060 A Wavelength=0.71073
Cell: a=7.5360(4) b=14.2180(8) c=9.7160(6)
alpha=90 beta=96.571(3) gamma=90
Temperature: 120 K
Calculated Reported
Volume 1034.20(10) 1034.20(10)
Space group P 21 P21
Hall group P 2yb ?
Moiety formula C5 H7 O4, C4 H7 N2 ?
Sum formula C9 H14 N2 O4 C9 H14 N2 O4
Mr 214.22 214.22
Dx,g cm-3 1.376 1.376
Z 4 4
Mu (mm-1) 0.109 0.109
F000 456.0 456.0
F000' 456.25
h,k,lmax 9,18,12 9,18,12
Nref 2464[ 4736] 2460
Tmin,Tmax 0.991,0.997 0.986,0.997
Tmin' 0.986
Correction method= AbsCorr=MULTI-SCAN
Data completeness= 1.00[0.52] Theta(max)= 27.480
R(reflections)= 0.0559( 1739) wR2(reflections)= 0.1108( 2460)
S = 1.038 Npar= 281

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

Alert level C RINTA01_ALERT_3_C The value of Rint is greater than 0.10 Rint given 0.130 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 PLAT020_ALERT_3_C The value of Rint is greater than 0.10 ......... 0.13 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.22 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 6 PLAT432_ALERT_2_C Short Inter X...Y Contact O31B .. C42 .. 2.92 Ang. 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 PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT180_ALERT_4_C Check Cell Rounding: # of Values Ending with 0 = 3
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 2460 Count of symmetry unique reflns 2464 Completeness (_total/calc) 99.84% 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
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 10 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 3 ALERT type 3 Indicator that the structure quality may be low 5 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 06skc0042p21 - ellipsoid plot

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