checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing ....                     Interpreting this report

Datablock: 2008src0926

Bond precision: C-C = 0.0031 A Wavelength=0.71073

`Cell:`	`a=10.9342(2)`	`b=8.2762(3)`	`c=12.6979(4)`
	`alpha=90`	`beta=92.780(2)`	`gamma=90`
`Temperature:`	`120 K`

	`Calculated`	`Reported`
`Volume`	`1147.73(6)`	`1147.73(6)`
`Space group`	`P 21`	`P21`
`Hall group`	`P 2yb`	`?`
`Moiety formula`	`C12 H14 N4 O2`	`?`
`Sum formula`	`C12 H14 N4 O2`	`C12 H14 N4 O2`
`Mr`	`246.27`	`246.27`
`Dx,g cm-3`	`1.425`	`1.425`
`Z`	`4`	`4`
`Mu (mm-1)`	`0.101`	`0.101`
`F000`	`520.0`	`520.0`
`F000'`	`520.21`
`h,k,lmax`	`14,10,16`	`14,10,16`
`Nref`	`2815[ 5260]`	`2805`
`Tmin,Tmax`	`0.980,0.990`	`0.957,0.990`
`Tmin'`	`0.957`

Correction method= AbsCorr=MULTI-SCAN

Data completeness= 1.00[0.53] Theta(max)= 27.480

R(reflections)= 0.0454( 2424) wR2(reflections)= 0.1083( 2805)

S = 1.165 Npar= 326

The following ALERTS were generated. Each ALERT has the format
       test-name_ALERT_alert-type_alert-level.
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 C
DIFMN02_ALERT_2_C  The minimum difference density is < -0.1*ZMAX*0.75
            _refine_diff_density_min given =     -0.602
            Test value =     -0.600
DIFMN03_ALERT_1_C  The minimum difference density is < -0.1*ZMAX*0.75
            The relevant atom site should be identified.
DIFMX01_ALERT_2_C  The maximum difference density is > 0.1*ZMAX*0.75
            _refine_diff_density_max given =      0.614
            Test value =      0.600
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
STRVA01_ALERT_2_C           Chirality of atom sites is inverted?
           From the CIF: _refine_ls_abs_structure_Flack   10.000
           From the CIF: _refine_ls_abs_structure_Flack_su   10.000
PLAT097_ALERT_2_C Maximum (Positive) Residual Density ............       0.61 e/A**
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 .          ?
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               2805
           Count of symmetry unique reflns         2815
           Completeness (_total/calc)             99.64%
           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 C6     ...          S      
PLAT791_ALERT_4_G Confirm the Absolute Configuration of C7     ...          R      
PLAT791_ALERT_4_G Confirm the Absolute Configuration of C10    ...          S      
PLAT791_ALERT_4_G Confirm the Absolute Configuration of C11    ...          R      
PLAT791_ALERT_4_G Confirm the Absolute Configuration of C26    ...          S      
PLAT791_ALERT_4_G Confirm the Absolute Configuration of C27    ...          R      
PLAT791_ALERT_4_G Confirm the Absolute Configuration of C30    ...          S      
PLAT791_ALERT_4_G Confirm the Absolute Configuration of C31    ...          R      
   1 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   9 ALERT level C = Check and explain
   9 ALERT level G = General alerts; check

   4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 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
  11 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 2008src0926 - ellipsoid plot

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