checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2008lsh121
Bond precision: C-C = 0.0038 A Wavelength=0.71073
Cell: a=6.7095(3) b=4.7163(3) c=20.0338(13)
alpha=90 beta=92.902(4) gamma=90
Temperature: 120 K
Calculated Reported
Volume 633.14(6) 633.14(6)
Space group I 2 I2
Hall group I 2y ?
Moiety formula C13 H10 N4 O5 ?
Sum formula C13 H10 N4 O5 C13 H10 N4 O5
Mr 302.25 302.25
Dx,g cm-3 1.585 1.585
Z 2 2
Mu (mm-1) 0.125 0.125
F000 312.0 312.0
F000' 312.17
h,k,lmax 8,6,25 8,6,25
Nref 812[ 1450] 1282
Tmin,Tmax 0.997,0.999 0.947,0.999
Tmin' 0.946
Correction method= MULTI-SCAN
Data completeness= 1.58/0.88 Theta(max)= 27.490
R(reflections)= 0.0444( 1132) wR2(reflections)= 0.0927( 1282)
S = 1.125 Npar= 106

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

Alert level C STRVA01_ALERT_4_C Flack parameter is too small From the CIF: _refine_ls_abs_structure_Flack -0.600 From the CIF: _refine_ls_abs_structure_Flack_su 1.900 PLAT024_ALERT_4_C Merging of Friedel Pairs is Indicated .......... ! PLAT032_ALERT_4_C Std. Uncertainty in Flack Parameter too High ... 1.90 PLAT033_ALERT_4_C Flack x Parameter Value Deviates from Zero ..... -0.60 PLAT128_ALERT_4_C Non-standard setting of Space-group C2 .... I2 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C13 H10 N4 O5
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 27.49 From the CIF: _reflns_number_total 1282 Count of symmetry unique reflns 812 Completeness (_total/calc) 157.88% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 470 Fraction of Friedel pairs measured 0.579 Are heavy atom types Z>Si present no PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 2 PLAT066_ALERT_1_G Predicted and Reported Transmissions Identical . ?
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 3 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 1 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 25/02/2009; check.def file version of 25/02/2009
Datablock 2008lsh121 - ellipsoid plot

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